
###########################################################################
#
#                 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_ACETAC
_audit_creation_date 1971-12-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ACETAC
_chemical_formula_sum 'C2 H4 O2'
_chemical_formula_moiety
;
C2 H4 O2
;
_journal_coeditor_code "IUCr A02293"
_journal_coden_Cambridge 1
_journal_volume 11
_journal_year 1958
_journal_page_first 484
_journal_name_full 'Acta Crystallogr. '
loop_
_publ_author_name
"R.E.Jones"
"D.H.Templeton"
_chemical_name_systematic
;
Acetic acid
;
_cell_volume    313.574
_exptl_crystal_density_diffrn 1.27
_exptl_special_details
;
ambient pressure orthorhombic polymorph

;
_diffrn_ambient_temperature 278.15
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.161
_refine_ls_wR_factor_gt 0.161
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 21'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2+z
3 1/2+x,1/2-y,z
4 -x,-y,1/2+z
_cell_length_a 13.32(2)
_cell_length_b 4.08(1)
_cell_length_c 5.77(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
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.12950 0.10300 0.00000
O2 O 0.25260 0.36900 0.17800
C1 C 0.16410 0.27600 0.17000
C2 C 0.08680 0.37200 0.35700
#END

data_CSD_CIF_ACETAC01
_audit_creation_date 1971-12-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ACETAC01
_chemical_formula_sum 'C2 H4 O2'
_chemical_formula_moiety
;
C2 H4 O2
;
_journal_coden_Cambridge 3
_journal_volume 24
_journal_year 1970
_journal_page_first 453
_journal_name_full 'Acta Chem.Scand. '
loop_
_publ_author_name
"I.Nahringbauer"
_chemical_name_systematic
;
Acetic acid
;
_cell_volume    314.052
_exptl_crystal_density_diffrn 1.27
_exptl_special_details
;
ambient pressure orthorhombic polymorph

;
_diffrn_ambient_temperature 278.15
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.065
_refine_ls_wR_factor_gt 0.065
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 21'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2+z
3 1/2+x,1/2-y,z
4 -x,-y,1/2+z
_cell_length_a 13.310(1)
_cell_length_b 4.090(1)
_cell_length_c 5.769(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 0.20
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.16510 0.28580 0.17090
C2 C 0.08940 0.37620 0.34810
H1 H 0.18200 0.05100 -0.11600
H2 H 0.12800 0.51000 0.49100
H3 H 0.03300 0.54000 0.27900
H4 H 0.05300 0.16800 0.42100
O1 O 0.12870 0.10750 0.00000
O2 O 0.25290 0.37030 0.17690
#END

data_CSD_CIF_ACETAC02
_audit_creation_date 1971-12-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ACETAC02
_chemical_formula_sum 'C2 H4 O2'
_chemical_formula_moiety
;
C2 H4 O2
;
_journal_coden_Cambridge 3
_journal_volume 24
_journal_year 1970
_journal_page_first 453
_journal_name_full 'Acta Chem.Scand. '
loop_
_publ_author_name
"I.Nahringbauer"
_chemical_name_systematic
;
Acetic acid
;
_cell_volume    298.977
_exptl_crystal_density_diffrn 1.334
_exptl_special_details
;
ambient pressure orthorhombic polymorph

;
_diffrn_ambient_temperature 83.15
#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 n a 21'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2+z
3 1/2+x,1/2-y,z
4 -x,-y,1/2+z
_cell_length_a 13.214(1)
_cell_length_b 3.924(1)
_cell_length_c 5.766(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 0.20
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.16440 0.29460 0.17220
C2 C 0.08920 0.38290 0.35220
H1 H 0.18200 0.05100 -0.11600
H2 H 0.12800 0.51000 0.49100
H3 H 0.03300 0.54000 0.27900
H4 H 0.05300 0.16800 0.42100
O1 O 0.12690 0.11300 0.00000
O2 O 0.25320 0.38690 0.17150
#END

data_CSD_CIF_ACETAC03
_audit_creation_date 1971-12-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ACETAC03
_chemical_formula_sum 'C2 H4 O2'
_chemical_formula_moiety
;
C2 H4 O2
;
_journal_coeditor_code "IUCr A08161"
_journal_coden_Cambridge 107
_journal_volume 27
_journal_year 1971
_journal_page_first 893
_journal_name_full 'Acta Crystallogr.,Sect.B:Struct.Crystallogr.Cryst.Chem. '
loop_
_publ_author_name
"P.-G.Jonsson"
_chemical_name_systematic
;
Acetic acid
;
_cell_volume    301.990
_exptl_crystal_density_diffrn 1.321
_exptl_special_details
;
ambient pressure orthorhombic polymorph

;
_diffrn_ambient_temperature 133.15
_diffrn_radiation_probe 'neutron radiation'
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.075
_refine_ls_wR_factor_gt 0.075
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 21'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2+z
3 1/2+x,1/2-y,z
4 -x,-y,1/2+z
_cell_length_a 13.225(9)
_cell_length_b 3.963(3)
_cell_length_c 5.762(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 0.20
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.16490 0.29780 0.16850
C2 C 0.08840 0.38400 0.35190
H1 H 0.18200 0.05110 -0.11630
H2 H 0.12770 0.51020 0.49100
H3 H 0.03270 0.54020 0.27860
H4 H 0.05310 0.16830 0.42070
O1 O 0.12750 0.10960 0.00000
O2 O 0.25230 0.38500 0.17070
#END

data_CSD_CIF_ACETAC07
_audit_creation_date 1999-03-12
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ACETAC07
_chemical_formula_sum 'C2 H4 O2'
_chemical_formula_moiety
;
C2 H4 O2
;
_journal_coeditor_code "IUCr QA0082"
_journal_data_validation_number IUC9900001
_journal_coden_Cambridge 591
_journal_volume 55
_journal_year 1999
_journal_page_first 9900001
_journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. '
loop_
_publ_author_name
"R.Boese"
"D.Blaser"
"R.Latz"
"A.Baumen"
_chemical_name_systematic
;
Ethanoic acid
;
_chemical_name_common
;
Acetic acid
;
_chemical_melting_point 289.75
_cell_volume    297.269
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.342
_exptl_special_details
;
ambient pressure orthorhombic polymorph

;
_exptl_crystal_description 'cylindrical'
_diffrn_ambient_temperature 40
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0397
_refine_ls_wR_factor_gt 0.0397
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 21'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2+x,1/2-y,z
4 1/2-x,1/2+y,1/2+z
_cell_length_a 13.151(3)
_cell_length_b 3.923(1)
_cell_length_c 5.762(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
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.37352(7) 0.8885(2) 0.00000(19)
H1 H 0.323(2) 0.941(6) -0.079(5)
O2 O 0.24694(7) 0.6109(2) 0.1702(2)
C1 C 0.33529(9) 0.7020(3) 0.1697(2)
C2 C 0.41068(10) 0.6160(3) 0.3537(2)
H2 H 0.377(2) 0.503(8) 0.482(6)
H3 H 0.465(2) 0.502(8) 0.298(6)
H4 H 0.4420(19) 0.823(5) 0.421(4)
#END

data_CSD_CIF_ACETAC08
_audit_creation_date 2003-04-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ACETAC08
_chemical_formula_sum 'C2 H4 O2'
_chemical_formula_moiety
;
C2 H4 O2
;
_journal_coden_Cambridge 640
_journal_volume 60
_journal_year 1999
_journal_page_first 6328
_journal_name_full 'Phys.Rev.B,Condens.Mat. '
loop_
_publ_author_name
"D.R.Allan"
"S.J.Clark"
_chemical_name_systematic
;
Acetic acid
;
_cell_volume    303.963
_exptl_special_details
;
high pressure monoclinic polymorph

;
_diffrn_ambient_temperature ?
_diffrn_ambient_pressure 200000.0
_diffrn_special_details
;
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 0.14
_refine_ls_wR_factor_gt 0.14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 4.0365(12)
_cell_length_b 13.2234(13)
_cell_length_c 5.6979(8)
_cell_angle_alpha 90
_cell_angle_beta 91.912(17)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.3691(25) 0.4131(3) 0.2247(14)
C2 C 0.2670(22) 0.3352(3) 0.3919(13)
O1 O 0.3498(15) 0.2476(2) 0.3881(10)
O2 O 0.0982(15) 0.3704(2) 0.5684(8)
#END

data_CSD_CIF_ACETAC09
_audit_creation_date 2004-10-12
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ACETAC09
_database_code_depnum_ccdc_archive 'CCDC 251389'
_chemical_formula_sum 'C2 H4 O2'
_chemical_formula_moiety
;
C2 H4 O2
;
_journal_coeditor_code "IUCr HE5280"
_journal_coden_Cambridge 228
_journal_volume 37
_journal_year 2004
_journal_page_first 410
_journal_name_full 'J.Appl.Crystallogr. '
loop_
_publ_author_name
"A.Dawson"
"D.R.Allan"
"S.Parsons"
"M.Ruf"
_chemical_name_systematic
;
Acetic acid
;
_cell_volume    289.439
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.378
_exptl_special_details
;
high pressure monoclinic polymorph

;
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 293
_diffrn_ambient_pressure 460000.0
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0379
_refine_ls_wR_factor_gt 0.0379
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 3.9447(6)
_cell_length_b 13.028(2)
_cell_length_c 5.6407(9)
_cell_angle_alpha 90
_cell_angle_beta 93.177(12)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.4025(6) 0.37335(15) 0.4339(4)
C1 C 0.2243(8) 0.3357(3) 0.6031(6)
O2 O 0.1455(5) 0.24643(18) 0.6091(4)
C2 C 0.1409(8) 0.4134(2) 0.7850(6)
H1 H 0.449(9) 0.3271(10) 0.345(5)
H2 H -0.014(4) 0.4574(11) 0.7219(17)
H3 H 0.329(2) 0.4477(13) 0.832(3)
H4 H 0.057(6) 0.3816(5) 0.910(2)
#END
