
###########################################################################
#
#                 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_ABEWAG
_audit_creation_date 2005-02-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ABEWAG
_database_code_depnum_ccdc_archive 'CCDC 234559'
_chemical_formula_sum 'C2 H6 O1'
_chemical_formula_moiety
;
C2 H6 O1
;
_journal_coden_Cambridge 222
_journal_year 2004
_journal_page_first 2578
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"K.Vojinovic"
"U.Losehand"
"N.W.Mitzel"
_chemical_name_systematic
;
Dimethyl ether
;
_chemical_melting_point 130.15
_cell_volume    627.689
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 0.975
_exptl_crystal_description 'Cylinder'
_diffrn_ambient_temperature 93
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0356
_refine_ls_wR_factor_gt 0.0356
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'P 42/n'
_symmetry_Int_Tables_number 86
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,1/2+x,1/2+z
3 1/2+y,-x,1/2+z
4 1/2+x,1/2+y,-z
5 -x,-y,-z
6 y,-1/2-x,-1/2-z
7 -1/2-y,x,-1/2-z
8 -1/2-x,-1/2-y,z
_cell_length_a 11.3414(7)
_cell_length_b 11.3414(7)
_cell_length_c 4.8799(6)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
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 0.50024(5) 0.73370(5) 0.23289(10)
C1 C 0.57566(7) 0.72640(7) 0.00254(14)
C2 C 0.4273(1) 0.63302(10) 0.25144(17)
H1 H 0.6238(9) 0.7968(10) -0.0007(18)
H2 H 0.6255(9) 0.6589(10) 0.0123(18)
H3 H 0.4780(11) 0.5605(12) 0.269(2)
H4 H 0.5313(9) 0.7212(9) -0.160(3)
H5 H 0.3775(9) 0.6273(9) 0.088(3)
H6 H 0.3777(9) 0.6435(10) 0.413(3)
#END

data_CSD_CIF_ETANOL
_audit_creation_date 1976-05-03
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ETANOL
_chemical_formula_sum 'C2 H6 O1'
_chemical_formula_moiety
;
C2 H6 O1
;
_journal_coeditor_code "IUCr A13077"
_journal_coden_Cambridge 107
_journal_volume 32
_journal_year 1976
_journal_page_first 232
_journal_name_full 'Acta Crystallogr.,Sect.B:Struct.Crystallogr.Cryst.Chem. '
loop_
_publ_author_name
"P.-G.Jonsson"
_chemical_name_systematic
;
Ethanol
;
_cell_volume    298.573
_exptl_crystal_density_diffrn 1.025
_exptl_special_details
;
Pc polymorph

;
_diffrn_ambient_temperature 87
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.028
_refine_ls_wR_factor_gt 0.028
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P c'
_symmetry_Int_Tables_number 7
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
_cell_length_a 5.377(4)
_cell_length_b 6.882(5)
_cell_length_c 8.255(8)
_cell_angle_alpha 90
_cell_angle_beta 102.2(1)
_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
C1 C 0.00850 0.29870 0.14620
C2 C -0.39590 0.23130 -0.47830
C3 C -0.46650 0.25340 -0.31310
C4 C 0.21060 0.27710 0.04480
H1 H -0.04300 0.04400 0.17900
H2 H -0.10100 0.16600 -0.54100
H3 H -0.50200 0.14300 -0.55300
H4 H -0.42800 0.34200 -0.55300
H5 H -0.37000 0.35600 -0.25400
H6 H -0.44200 0.13100 -0.24300
H7 H -0.63900 0.28100 -0.32200
H8 H 0.02000 0.40400 0.21700
H9 H -0.16400 0.31500 0.06300
H10 H 0.17500 0.15900 -0.03900
H11 H 0.37900 0.24700 0.12100
H12 H 0.23500 0.39000 -0.01800
O1 O 0.00000 0.13490 0.25000
O2 O -0.13300 0.17850 -0.45250
#END

data_CSD_CIF_ETANOL01
_audit_creation_date 2003-04-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ETANOL01
_chemical_formula_sum 'C2 H6 O1'
_chemical_formula_moiety
;
C2 H6 O1
;
_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
;
Ethanol
;
_cell_volume    238.995
_exptl_special_details
;
P21/c polymorph

;
_diffrn_ambient_temperature ?
_diffrn_ambient_pressure 3000000.0
_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 0.17
_refine_ls_wR_factor_gt 0.17
_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 7.602(3)
_cell_length_b 4.767(3)
_cell_length_c 7.265(3)
_cell_angle_alpha 90
_cell_angle_beta 114.80(3)
_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 0.9323(6) 0.3022(13) 0.1618(6)
C1 C 0.6985(9) -0.0219(21) -0.0554(9)
C2 C 0.7525(11) 0.2754(25) -0.0025(10)
#END
