
###########################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
###########################################################################
#
#  This CIF contains data generated directly from one or more entries in
#  the Cambridge Structural Database and will include bibliographic, 
#  chemical, crystal, experimental, refinement, and atomic coordinate data,
#  as available.
#     
#  Copyright  2013  The Cambridge Crystallographic Data Centre
# 
#  This CIF is provided on the understanding that it is used for bona fide 
#  research purposes only.  It may contain copyright material of the CCDC
#  or of third parties, and may not be copied or further disseminated in 
#  any form, whether machine-readable or not, except for the purpose of 
#  generating routine backup copies on your local computer system.
# 
#  For further information about the CCDC, data deposition and data 
#  retrieval see <www.ccdc.cam.ac.uk>. Bona fide researchers may freely 
#  download  Mercury and enCIFer from this site to visualise CIF-encoded 
#  structures and to carry out CIF format checking respectively.
#
###########################################################################

data_CSD_CIF_BENZEN
_audit_creation_date 1971-12-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BENZEN
_chemical_formula_sum 'C6 H6'
_chemical_formula_moiety
;
C6 H6
;
_journal_coden_Cambridge 14
_journal_volume 279
_journal_year 1964
_journal_page_first 98
_journal_name_full 'Proc.R.Soc.London,Ser.A '
loop_
_publ_author_name
"G.E.Bacon"
"N.A.Curry"
"S.A.Wilson"
_chemical_name_systematic
;
Benzene
;
_cell_volume    491.680
_exptl_special_details
;
orthorhombic polymorph I

;
_diffrn_ambient_temperature 218.15
_diffrn_radiation_probe 'neutron radiation'
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.059
_refine_ls_wR_factor_gt 0.059
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,z
3 x,1/2-y,1/2+z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 -1/2+x,-1/2-y,-z
7 -x,-1/2+y,-1/2-z
8 -1/2+x,y,-1/2-z
_cell_length_a 7.44
_cell_length_b 9.55
_cell_length_c 6.92
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.05690 0.13870 -0.00540
C2 C -0.13350 0.04600 0.12640
C3 C 0.07740 0.09250 -0.12950
H1 H -0.09760 0.24470 -0.01770
H2 H -0.24090 0.07940 0.22180
H3 H 0.13710 0.16310 -0.23120
C3D C -0.07740 -0.09250 0.12950
C2D C 0.13350 -0.04600 -0.12640
C1D C 0.05690 -0.13870 0.00540
H3D H -0.13710 -0.16310 0.23120
H2D H 0.24090 -0.07940 -0.22180
H1D H 0.09760 -0.24470 0.01770
#END

data_CSD_CIF_BENZEN01
_audit_creation_date 1971-12-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BENZEN01
_chemical_formula_sum 'C6 H6'
_chemical_formula_moiety
;
C6 H6
;
_journal_coden_Cambridge 14
_journal_volume 279
_journal_year 1964
_journal_page_first 98
_journal_name_full 'Proc.R.Soc.London,Ser.A '
loop_
_publ_author_name
"G.E.Bacon"
"N.A.Curry"
"S.A.Wilson"
_chemical_name_systematic
;
Benzene
;
_cell_volume    474.070
_exptl_special_details
;
orthorhombic polymorph I

;
_diffrn_ambient_temperature 138.15
_diffrn_radiation_probe 'neutron radiation'
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.076
_refine_ls_wR_factor_gt 0.076
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,z
3 x,1/2-y,1/2+z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 -1/2+x,-1/2-y,-z
7 -x,-1/2+y,-1/2-z
8 -1/2+x,y,-1/2-z
_cell_length_a 7.39
_cell_length_b 9.42
_cell_length_c 6.81
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.06070 0.13930 -0.00690
C2 C -0.13770 0.04470 0.12600
C3 C 0.07700 0.09580 -0.13250
H1 H -0.10460 0.25020 -0.01230
H2 H -0.24580 0.07810 0.22410
H3 H 0.13710 0.16810 -0.23600
C3D C -0.07700 -0.09580 0.13250
C2D C 0.13770 -0.04470 -0.12600
C1D C 0.06070 -0.13930 0.00690
H3D H -0.13710 -0.16810 0.23600
H2D H 0.24580 -0.07810 -0.22410
H1D H 0.10460 -0.25020 0.01230
#END

data_CSD_CIF_BENZEN02
_audit_creation_date 1971-12-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BENZEN02
_chemical_formula_sum 'C6 H6'
_chemical_formula_moiety
;
C6 H6
;
_journal_coden_Cambridge 14
_journal_volume 247
_journal_year 1958
_journal_page_first 1
_journal_name_full 'Proc.R.Soc.London,Ser.A '
loop_
_publ_author_name
"E.G.Cox"
"D.W.J.Cruickshank"
"J.A.S.Smith"
_chemical_name_systematic
;
Benzene
;
_cell_volume    506.607
_exptl_crystal_density_diffrn 1.022
_exptl_special_details
;
orthorhombic polymorph I

;
_diffrn_ambient_temperature 270.15
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.105
_refine_ls_wR_factor_gt 0.105
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,z
3 x,1/2-y,1/2+z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 -1/2+x,-1/2-y,-z
7 -x,-1/2+y,-1/2-z
8 -1/2+x,y,-1/2-z
_cell_length_a 7.46
_cell_length_b 9.66(6)
_cell_length_c 7.03(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.05080 0.13702 -0.00563
C2 C -0.12871 0.04756 0.12272
C3 C 0.07836 0.08909 -0.12952
C3D C -0.07836 -0.08909 0.12952
C2D C 0.12871 -0.04756 -0.12272
C1D C 0.05080 -0.13702 0.00563
#END

data_CSD_CIF_BENZEN03
_audit_creation_date 1971-12-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BENZEN03
_chemical_formula_sum 'C6 H6'
_chemical_formula_moiety
;
C6 H6
;
_journal_coden_Cambridge 38
_journal_volume 165
_journal_year 1969
_journal_page_first 1250
_journal_name_full 'Science '
loop_
_publ_author_name
"G.J.Piermarini"
"A.D.Mighell"
"C.E.Weir"
"S.Block"
_chemical_name_systematic
;
Benzene
;
_cell_volume    206.117
_exptl_crystal_density_diffrn 1.258
_exptl_special_details
;
monoclinic polymorph III
re-classified as polymorph III (not II) following the work of Thiery J Chem 
Phys 89 (1988) 4255
;
_diffrn_ambient_temperature ?
_diffrn_ambient_pressure ?
_diffrn_special_details
;
The study was carried out at an unspecified high pressure
The study was carried out at room temperature,in the range 283-303K
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.076
_refine_ls_wR_factor_gt 0.076
loop_
_citation_database_id_CSD
_citation_special_details
BENZEN04 "is a reinterpretation of this cif"
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 5.417(5)
_cell_length_b 5.376(19)
_cell_length_c 7.532(7)
_cell_angle_alpha 90
_cell_angle_beta 110.00(8)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.26140 -0.02341 -0.11498
C2 C -0.08015 -0.20459 -0.11875
C3 C -0.18125 0.18119 0.00377
H1 H -0.44006 -0.03940 -0.19357
H2 H -0.13480 -0.34492 -0.20007
H3 H -0.30525 0.30552 0.00650
C3B C 0.18125 -0.18119 -0.00377
C1B C 0.26140 0.02341 0.11498
C2B C 0.08015 0.20459 0.11875
H2B H 0.13480 0.34492 0.20007
H1B H 0.44006 0.03940 0.19357
H3B H 0.30525 -0.30552 -0.00650
#END

data_CSD_CIF_BENZEN04
_audit_creation_date 1971-12-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BENZEN04
_chemical_formula_sum 'C6 H6'
_chemical_formula_moiety
;
C6 H6
;
_journal_coeditor_code "IUCr A08224"
_journal_coden_Cambridge 107
_journal_volume 27
_journal_year 1971
_journal_page_first 1275
_journal_name_full 'Acta Crystallogr.,Sect.B:Struct.Crystallogr.Cryst.Chem. '
loop_
_publ_author_name
"R.Fourme"
"D.Andre"
"M.Renaud"
_chemical_name_systematic
;
Benzene
;
_cell_volume    206.117
_exptl_special_details
;
monoclinic polymorph III
Unit cell length c is 7.532, not 7.352 as published. Re-classified as 
polymorph III (not II) following the work of Thiery J Chem Phys 89 (1988) 
4255
;
_diffrn_ambient_temperature ?
_diffrn_ambient_pressure ?
_diffrn_special_details
;
The study was carried out at an unspecified high pressure
The study was carried out at room temperature,in the range 283-303K
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.069
_refine_ls_wR_factor_gt 0.069
loop_
_citation_database_id_CSD
_citation_special_details
BENZEN03 "is reinterpreted by this entry"
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 5.417(5)
_cell_length_b 5.376(19)
_cell_length_c 7.532(7)
_cell_angle_alpha 90
_cell_angle_beta 110.00(8)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.25560 0.03970 0.12130
C2 C 0.06040 0.21240 0.11190
C3 C 0.19510 -0.17260 0.00940
H1 H 0.43210 0.06720 0.20510
H2 H 0.10220 0.35900 0.18920
H3 H 0.32990 -0.29180 0.01590
C3B C -0.19510 0.17260 -0.00940
C1B C -0.25560 -0.03970 -0.12130
C2B C -0.06040 -0.21240 -0.11190
H2B H -0.10220 -0.35900 -0.18920
H1B H -0.43210 -0.06720 -0.20510
H3B H -0.32990 0.29180 -0.01590
#END

data_CSD_CIF_BENZEN11
_audit_creation_date 2006-03-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BENZEN11
_database_code_depnum_ccdc_archive 'CCDC 298305'
_chemical_formula_sum 'C6 H6'
_chemical_formula_moiety
;
C6 H6
;
_journal_coeditor_code "IUCr AV5045"
_journal_coden_Cambridge 622
_journal_volume 62
_journal_year 2006
_journal_page_first 94
_journal_name_full 'Acta Crystallogr.,Sect.B:Struct.Sci. '
loop_
_publ_author_name
"A.Budzianowski"
"A.Katrusiak"
_chemical_name_systematic
;
Benzene
;
_cell_volume    448.366
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.157
_exptl_special_details
;
orthorhombic polymorph I

;
_diffrn_ambient_temperature 296
_diffrn_ambient_pressure 700000.0
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.053
_refine_ls_wR_factor_gt 0.053
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
5 -x,-y,-z
6 -1/2+x,y,-1/2-z
7 x,-1/2-y,-1/2+z
8 -1/2-x,-1/2+y,z
_cell_length_a 7.287(6)
_cell_length_b 9.20(2)
_cell_length_c 6.688(9)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.0537(8) 0.1425(9) 0.0097(12)
H1 H -0.085(6) 0.246(7) 0.034(8)
C2 C 0.0840(7) 0.0924(10) 0.1373(10)
H2 H 0.140(6) 0.156(6) 0.219(8)
C3 C -0.1343(7) 0.0521(9) -0.1235(12)
H3 H -0.220(6) 0.080(6) -0.204(9)
C1D C 0.0537(8) -0.1425(9) -0.0097(12)
H1D H 0.085(6) -0.246(7) -0.034(8)
C2D C -0.0840(7) -0.0924(10) -0.1373(10)
H2D H -0.140(6) -0.156(6) -0.219(8)
C3D C 0.1343(7) -0.0521(9) 0.1235(12)
H3D H 0.220(6) -0.080(6) 0.204(9)
#END

data_CSD_CIF_BENZEN12
_audit_creation_date 2006-03-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BENZEN12
_database_code_depnum_ccdc_archive 'CCDC 298306'
_chemical_formula_sum 'C6 H6'
_chemical_formula_moiety
;
C6 H6
;
_journal_coeditor_code "IUCr AV5045"
_journal_coden_Cambridge 622
_journal_volume 62
_journal_year 2006
_journal_page_first 94
_journal_name_full 'Acta Crystallogr.,Sect.B:Struct.Sci. '
loop_
_publ_author_name
"A.Budzianowski"
"A.Katrusiak"
_chemical_name_systematic
;
Benzene
;
_cell_volume    430.657
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.205
_exptl_special_details
;
orthorhombic polymorph I

;
_diffrn_ambient_temperature 296
_diffrn_ambient_pressure 1100000.0
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.1418
_refine_ls_wR_factor_gt 0.1418
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
5 -x,-y,-z
6 -1/2+x,y,-1/2-z
7 x,-1/2-y,-1/2+z
8 -1/2-x,-1/2+y,z
_cell_length_a 7.221(4)
_cell_length_b 9.05(2)
_cell_length_c 6.590(5)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.0565(15) 0.145(3) 0.0049(19)
H1 H -0.09200 0.24380 0.00670
C2 C 0.0835(13) 0.096(2) 0.1399(15)
H2 H 0.13690 0.15850 0.23480
C3 C -0.1374(18) 0.053(3) -0.123(2)
H3 H -0.23290 0.08800 -0.20490
C1D C 0.0565(15) -0.145(3) -0.0049(19)
H1D H 0.09200 -0.24380 -0.00670
C2D C -0.0835(13) -0.096(2) -0.1399(15)
H2D H -0.13690 -0.15850 -0.23480
C3D C 0.1374(18) -0.053(3) 0.123(2)
H3D H 0.23290 -0.08800 0.20490
#END

data_CSD_CIF_BENZEN13
_audit_creation_date 2006-03-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BENZEN13
_database_code_depnum_ccdc_archive 'CCDC 298307'
_chemical_formula_sum 'C6 H6'
_chemical_formula_moiety
;
C6 H6
;
_journal_coeditor_code "IUCr AV5045"
_journal_coden_Cambridge 622
_journal_volume 62
_journal_year 2006
_journal_page_first 94
_journal_name_full 'Acta Crystallogr.,Sect.B:Struct.Sci. '
loop_
_publ_author_name
"A.Budzianowski"
"A.Katrusiak"
_chemical_name_systematic
;
Benzene
;
_cell_volume    455.573
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.139
_exptl_special_details
;
orthorhombic polymorph I

;
_diffrn_ambient_temperature 296
_diffrn_ambient_pressure 300000.0
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.1316
_refine_ls_wR_factor_gt 0.1316
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
5 -x,-y,-z
6 -1/2+x,y,-1/2-z
7 x,-1/2-y,-1/2+z
8 -1/2-x,-1/2+y,z
_cell_length_a 7.243(3)
_cell_length_b 9.310(17)
_cell_length_c 6.756(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.052(4) 0.146(7) 0.019(5)
H1 H -0.08310 0.24240 0.03220
C2 C 0.087(4) 0.083(7) 0.135(6)
H2 H 0.14560 0.13980 0.22950
C3 C -0.141(5) 0.058(7) -0.115(6)
H3 H -0.23770 0.09400 -0.19110
C1D C 0.052(4) -0.146(7) -0.019(5)
H1D H 0.08310 -0.24240 -0.03220
C2D C -0.087(4) -0.083(7) -0.135(6)
H2D H -0.14560 -0.13980 -0.22950
C3D C 0.141(5) -0.058(7) 0.115(6)
H3D H 0.23770 -0.09400 0.19110
#END

data_CSD_CIF_BENZEN15
_audit_creation_date 2011-02-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BENZEN15
_database_code_depnum_ccdc_archive 'CCDC 757059'
_chemical_formula_sum 'C6 H6'
_chemical_formula_moiety
;
C6 H6
;
_journal_coden_Cambridge 1147
_journal_volume 10
_journal_year 2010
_journal_page_first 3461
_journal_name_full 'Cryst.Growth Des. '
loop_
_publ_author_name
"A.Katrusiak"
"M.Podsiadlo"
"A.Budzianowski"
_chemical_name_systematic
;
Benzene
;
_chemical_melting_point 279
_cell_volume    484.753
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.07
_exptl_special_details
;
orthorhombic polymorph I
Benzene was found to freeze at ca. 0.05(5) GPa. The transition from phase I 
to phase II occurred at ca. 550 K at 1 GPa, however the transition is 
described as sluggish with a 2 GPa hysteresis at 295 K. No other phases were 
found in the pressure range up to 5 GPa
;
_exptl_crystal_description 'cylinder'
_diffrn_ambient_temperature 295
_diffrn_ambient_pressure 150000.0
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0852
_refine_ls_wR_factor_gt 0.0852
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
5 -x,-y,-z
6 -1/2+x,y,-1/2-z
7 x,-1/2-y,-1/2+z
8 -1/2-x,-1/2+y,z
_cell_length_a 7.3801(15)
_cell_length_b 9.5154(19)
_cell_length_c 6.9029(14)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.0540(8) 0.1376(6) -0.0002(11)
H1 H -0.08880 0.23160 -0.00090
C2 C 0.0768(8) 0.0903(6) 0.1324(10)
H2 H 0.12650 0.15200 0.22240
C3 C -0.1300(8) 0.0454(6) -0.1282(10)
H3 H -0.21920 0.07640 -0.21330
C1D C 0.0540(8) -0.1376(6) 0.0002(11)
H1D H 0.08880 -0.23160 0.00090
C2D C -0.0768(8) -0.0903(6) -0.1324(10)
H2D H -0.12650 -0.15200 -0.22240
C3D C 0.1300(8) -0.0454(6) 0.1282(10)
H3D H 0.21920 -0.07640 0.21330
#END

data_CSD_CIF_BENZEN16
_audit_creation_date 2011-02-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BENZEN16
_database_code_depnum_ccdc_archive 'CCDC 757060'
_chemical_formula_sum 'C6 H6'
_chemical_formula_moiety
;
C6 H6
;
_journal_coden_Cambridge 1147
_journal_volume 10
_journal_year 2010
_journal_page_first 3461
_journal_name_full 'Cryst.Growth Des. '
loop_
_publ_author_name
"A.Katrusiak"
"M.Podsiadlo"
"A.Budzianowski"
_chemical_name_systematic
;
Benzene
;
_chemical_melting_point 279
_cell_volume    217.114
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.195
_exptl_special_details
;
monoclinic polymorph II
Benzene was found to freeze at ca. 0.05(5) GPa. The transition from phase I 
to phase II occurred at ca. 550 K at 1 GPa, however the transition is 
described as sluggish with a 2 GPa hysteresis at 295 K. No other phases were 
found in the pressure range up to 5 GPa
;
_exptl_crystal_description 'cylinder'
_diffrn_ambient_temperature 295
_diffrn_ambient_pressure 910000.0
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0804
_refine_ls_wR_factor_gt 0.0804
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 5.5146(11)
_cell_length_b 5.4951(11)
_cell_length_c 7.6536(15)
_cell_angle_alpha 90
_cell_angle_beta 110.59(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.2557(12) -0.025(3) -0.1131(9)
H1 H -0.42890 -0.03960 -0.18860
C2 C -0.0805(11) -0.199(3) -0.1203(8)
H2 H -0.13410 -0.33090 -0.20070
C3 C -0.1754(12) 0.175(3) 0.0071(8)
H3 H -0.29520 0.29250 0.01050
C1B C 0.2557(12) 0.025(3) 0.1131(9)
H1B H 0.42890 0.03960 0.18860
C2B C 0.0805(11) 0.199(3) 0.1203(8)
H2B H 0.13410 0.33090 0.20070
C3B C 0.1754(12) -0.175(3) -0.0071(8)
H3B H 0.29520 -0.29250 -0.01050
#END

data_CSD_CIF_BENZEN17
_audit_creation_date 2011-02-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BENZEN17
_database_code_depnum_ccdc_archive 'CCDC 757061'
_chemical_formula_sum 'C6 H6'
_chemical_formula_moiety
;
C6 H6
;
_journal_coden_Cambridge 1147
_journal_volume 10
_journal_year 2010
_journal_page_first 3461
_journal_name_full 'Cryst.Growth Des. '
loop_
_publ_author_name
"A.Katrusiak"
"M.Podsiadlo"
"A.Budzianowski"
_chemical_name_systematic
;
Benzene
;
_chemical_melting_point 279
_cell_volume    215.800
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.202
_exptl_special_details
;
monoclinic polymorph II
Benzene was found to freeze at ca. 0.05(5) GPa. The transition from phase I 
to phase II occurred at ca. 550 K at 1 GPa, however the transition is 
described as sluggish with a 2 GPa hysteresis at 295 K. No other phases were 
found in the pressure range up to 5 GPa
;
_exptl_crystal_description 'cylinder'
_diffrn_ambient_temperature 295
_diffrn_ambient_pressure 970000.0
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0761
_refine_ls_wR_factor_gt 0.0761
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 5.5220(11)
_cell_length_b 5.4396(11)
_cell_length_c 7.6726(15)
_cell_angle_alpha 90
_cell_angle_beta 110.55(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.2568(12) -0.018(3) -0.1130(8)
H1 H -0.42950 -0.02910 -0.18960
C2 C -0.0797(11) -0.200(3) -0.1205(8)
H2 H -0.13330 -0.33400 -0.20010
C3 C -0.1738(11) 0.175(3) 0.0073(8)
H3 H -0.29300 0.29290 0.01250
C1B C 0.2568(12) 0.018(3) 0.1130(8)
H1B H 0.42950 0.02910 0.18960
C2B C 0.0797(11) 0.200(3) 0.1205(8)
H2B H 0.13330 0.33400 0.20010
C3B C 0.1738(11) -0.175(3) -0.0073(8)
H3B H 0.29300 -0.29290 -0.01250
#END

data_CSD_CIF_BENZEN18
_audit_creation_date 2011-02-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BENZEN18
_database_code_depnum_ccdc_archive 'CCDC 725244'
_chemical_formula_sum 'C6 H6'
_chemical_formula_moiety
;
C6 H6
;
_journal_coden_Cambridge 1350
_journal_volume 12
_journal_year 2010
_journal_page_first 3112
_journal_name_full 'CrystEngComm '
loop_
_publ_author_name
"S.K.Nayak"
"R.Sathishkumar"
"T.N.G.Row"
_chemical_name_systematic
;
Benzene
;
_cell_volume    494.303
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.05
_exptl_special_details
;
orthorhombic polymorph I

;
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0554
_refine_ls_wR_factor_gt 0.0554
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2+x,y,-1/2-z
7 -1/2-x,-1/2+y,z
8 x,-1/2-y,-1/2+z
_cell_length_a 6.914(2)
_cell_length_b 7.476(3)
_cell_length_c 9.563(1)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.1297(2) 0.5762(2) 0.40803(18)
H1 H 0.21720 0.62750 0.34600
C2 C 0.1235(3) 0.6328(2) 0.54518(17)
H2 H 0.20680 0.72250 0.57560
C3 C 0.0057(2) 0.4432(2) 0.36289(17)
H3 H 0.00950 0.40510 0.27040
C1D C -0.1297(2) 0.4238(2) 0.59197(18)
H1D H -0.21720 0.37250 0.65400
C2D C -0.1235(3) 0.3672(2) 0.45482(17)
H2D H -0.20680 0.27750 0.42440
C3D C -0.0057(2) 0.5568(2) 0.63711(17)
H3D H -0.00950 0.59490 0.72960
#END

data_CSD_CIF_SUFMIP
_audit_creation_date 1993-08-06
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SUFMIP
_chemical_formula_sum 'C6 H6'
_chemical_formula_moiety
;
C6 H6
;
_journal_coden_Cambridge 4
_journal_volume 115
_journal_year 1993
_journal_page_first 743
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"R.Boese"
"D.Blaser"
"R.Gleiter"
"K.-H.Pfeifer"
"W.E.Billups"
"M.M.Haley"
_chemical_name_systematic
;
3,3'-Bicyclopropenyl
;
_chemical_melting_point 198
_cell_volume    232.784
_exptl_crystal_density_diffrn 1.114
_diffrn_ambient_temperature 103
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.044
_refine_ls_wR_factor_gt 0.044
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 4.8901(9)
_cell_length_b 9.4400(18)
_cell_length_c 5.1604(10)
_cell_angle_alpha 90
_cell_angle_beta 102.26(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.4384(1) 0.9852(1) 0.8563(1)
C2 C 0.3813(1) 0.8352(1) 0.7579(1)
C3 C 0.1623(1) 0.9082(1) 0.7731(1)
H1 H 0.4859(23) 1.0582(12) 0.7327(24)
H2 H 0.4609(30) 0.7476(11) 0.7203(29)
H3 H -0.0278(30) 0.9126(11) 0.7523(30)
C1B C 0.5616(1) 1.0148(1) 1.1437(1)
C2B C 0.6187(1) 1.1648(1) 1.2421(1)
C3B C 0.8377(1) 1.0918(1) 1.2269(1)
H1B H 0.5141(23) 0.9418(12) 1.2673(24)
H2B H 0.5391(30) 1.2524(11) 1.2797(29)
H3B H 1.0278(30) 1.0874(11) 1.2477(30)
#END
