LMucko/crystallography-open-database huggingface dataset:
A New Langbeinite: Dipotassium Dimanganese Tetrafluoroberyllate
Guelylah A; Breczewski T; Madariaga G; Acta Crystallographica C 52 (1996) 2951–2954; doi:

data_2005698
_publ_section_title
;
A New Langbeinite: Dipotassium Dimanganese
Tetrafluoroberyllate
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              2951
_journal_page_last               2954
_journal_volume                  52
_journal_year                    1996
_chemical_compound_source        Synthetic
_chemical_formula_moiety         'K2 Mn2 (Be F4 )3'
_chemical_formula_sum            'Be3 F12 K2 Mn2'
_chemical_formula_weight         443.11
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.075(2)
_cell_length_b                   10.075(2)
_cell_length_c                   10.075(2)
_cell_measurement_temperature    293
_cell_volume                     1022.7(2)
_database_code_amcsd             0010310
_exptl_crystal_density_diffrn    2.878
_cod_database_code               2005698
_amcsd_formula_title             K2Mn2(BeF4)3
Chlorapatite: Ca~5~(AsO~4~)~3~Cl
; Acta Crystallographica C 52 (1996) 2959–2960; doi:

data_2005743
_publ_section_title
;
Chlorapatite:  Ca~5~(AsO~4~)~3~Cl
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              2959
_journal_page_last               2960
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         Ca5(AsO4)3Cl
_chemical_formula_sum            'As3 Ca5 Cl O12'
_chemical_formula_weight         652.61
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   10.076(1)
_cell_length_b                   10.076(1)
_cell_length_c                   6.807(1)
_cell_measurement_temperature    296(2)
_cell_volume                     598.4(2)
_exptl_crystal_density_diffrn    3.621
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2005743
(E)-3-(4-Chlorophenyl)-3-cyclopropyl-2-(phenylthio)acrylonitrile
; Acta Crystallographica C 52 (1996) 2945–2947; doi:

data_2005751
_publ_section_title
;
(E)-3-(4-Chlorophenyl)-3-cyclopropyl-2-(phenylthio)acrylonitrile
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              2945
_journal_page_last               2947
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C18 H14 Cl1 N1 S1'
_chemical_formula_sum            'C18 H14 Cl N S'
_chemical_formula_weight         311.828
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.739(1)
_cell_length_b                   7.621(2)
_cell_length_c                   36.561(5)
_cell_measurement_temperature    293
_cell_volume                     1599.1(6)
_exptl_crystal_density_diffrn    1.2953
_exptl_crystal_density_meas      1.26
_cod_original_formula_sum        'C18 H14 Cl1 N1 S1'
_cod_database_code               2005751
NaInAs~2~O~7~
; Acta Crystallographica C 53 (1997) 05–07; doi:

data_2005853
_publ_section_title
;
NaInAs~2~O~7~
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              05
_journal_page_last               07
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'Na In As2 O7'
_chemical_formula_structural     'Na In As2 O7'
_chemical_formula_sum            'As4 In2 Na2 O14'
_chemical_formula_weight         799.30
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.93(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.241(4)
_cell_length_b                   8.649(3)
_cell_length_c                   13.848(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1153.2(7)
_exptl_crystal_density_diffrn    4.604
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2005853
Tetraammonium Hexahydrogenhexamolybdozincate(II) Hexahydrate
Allen, C. C.; Burns, R. C.; Lawrance, G. A.; Turner, P.; Hambley, T. W.; Acta Crystallographica, Section C: Crystal Structure Communications 53 (1997) 7–9; doi:10.1107/s0108270196011043

data_2005901
_publ_section_title
;
 Tetraammonium Hexahydrogenhexamolybdozincate(II) Hexahydrate
;
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              7
_journal_page_last               9
_journal_paper_doi               10.1107/s0108270196011043
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '(N H4)4 (H6 Mo6 O24 Zn), 6H2 O1'
_chemical_formula_moiety         'H34 Mo6 N4 O30 Zn'
_chemical_formula_sum            'H34 Mo6 N4 O30 Zn'
_chemical_formula_weight         1211.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 106.86(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   11.428(3)
_cell_length_b                   11.171(3)
_cell_length_c                   11.956(3)
_cell_measurement_temperature    294(1)
_cell_volume                     1460.7(7)
_exptl_crystal_density_diffrn    2.754
_exptl_crystal_density_meas      2.73
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-14

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-08-14
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005901
Two Isomeric Bis(n-propionamidoalaninato)copper(II) Hydrate Complexes, [Cu(C~6~H~11~N~2~O~3~)~2~].H~2~O
Chen, Wei; Lim, Meng-chay; Acta Crystallographica Section C 53 (1997) 539–543; doi:

data_2006102
_publ_section_title
;
 Two Isomeric Bis(n-propionamidoalaninato)copper(II)
 Hydrate Complexes, [Cu(C~6~H~11~N~2~O~3~)~2~].H~2~O
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              539
_journal_page_last               543
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Cu Br (C6 H11 N2 O3)]'
_chemical_formula_moiety         'Cu Br C~6~H~11~N~2~O~3~'
_chemical_formula_sum            'C6 H11 Br Cu N2 O3'
_chemical_formula_weight         302.62
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8175(8)
_cell_length_b                   10.762(2)
_cell_length_c                   13.710(2)
_cell_measurement_temperature    300(2)
_cell_volume                     1006.0(3)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    1.998
_refine_ls_R_factor_obs          .0292
_refine_ls_wR_factor_obs         .0516
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2006102
Two Isomeric Bis(n-propionamidoalaninato)copper(II) Hydrate Complexes, [Cu(C~6~H~11~N~2~O~3~)~2~].H~2~O
Chen, Wei; Lim, Meng-chay; Acta Crystallographica Section C 53 (1997) 539–543; doi:10.1107/S0108270196015417

data_2006103
_publ_section_title
;
 Two Isomeric Bis(n-propionamidoalaninato)copper(II)
 Hydrate Complexes, [Cu(C~6~H~11~N~2~O~3~)~2~].H~2~O
;
_journal_coeditor_code           DE1046
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              539
_journal_page_last               543
_journal_paper_doi               10.1107/S0108270196015417
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Cu Br (C6 H11 N2 O3)] , H2 O'
_chemical_formula_moiety         'Cu Br C~6~H~11~N~2~O~3~,H~2~O'
_chemical_formula_sum            'C6 H13 Br Cu N2 O4'
_chemical_formula_weight         320.63
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6203(4)
_cell_length_b                   10.2094(9)
_cell_length_c                   14.045(2)
_cell_measurement_temperature    300(2)
_cell_volume                     1092.7(2)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    1.949
_refine_ls_R_factor_obs          .0478
_refine_ls_wR_factor_obs         .1148
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2006103
Structural Studies of Mitomycins. IX. Structure of 6-Demethyl-6-(phenylthiomethyl)mitomycin C
Sugaya, Nobutaka; Fujii, Isao; Hirayama, Noriaki; Arai, Hitoshi; Kasai, Masaji; Acta Crystallographica Section C 53 (1997) 610–612; doi:

data_2006111
_publ_section_title
;
Structural Studies of Mitomycins. IX. Structure of
6-Demethyl-6-(phenylthiomethyl)mitomycin C
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              610
_journal_page_last               612
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C7 H9 N O3 S '
_chemical_formula_sum            'C7 H9 N O3 S'
_chemical_formula_weight         187.21
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.637(3)
_cell_length_b                   16.460(2)
_cell_length_c                   6.629(2)
_cell_measurement_temperature    296
_cell_volume                     1597.1(6)
_diffrn_ambient_temperature      296
_exptl_crystal_density_diffrn    1.557
_refine_ls_R_factor_obs          .058
_refine_ls_wR_factor_obs         .038
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 21 time.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C7 H9 N O3 S '
_cod_database_code               2006111
The Spinels CuCr~2~O~4~ and CuRh~2~O~4~
W.A. Dollase; H.St.C. O'Neill; Acta Crystallographica Section C 53 (1997) 657–659; doi:10.1107/S0108270197000486

data_2006190
_publ_section_title
;
 The Spinels CuCr~2~O~4~ and CuRh~2~O~4~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              657
_journal_page_last               659
_journal_paper_doi               10.1107/S0108270197000486
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'Cu Cr2 O4'
_chemical_formula_structural     'Cr2 Cu O4'
_chemical_formula_sum            'Cr2 Cu O4'
_chemical_formula_weight         231.55
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.0341(4)
_cell_length_b                   6.0341(4)
_cell_length_c                   7.7888(6)
_cell_measurement_temperature    295
_cell_measurement_theta_max      73
_cell_measurement_theta_min      14
_cell_volume                     283.59(3)
_computing_molecular_graphics    'ATOMS (Dowty, 1989)'
_computing_structure_refinement
;
DBWS-9411 (Young, Sakthivel, Moss & Paiva-Santos, 1994)
;
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Phillips diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    70.7
_exptl_crystal_density_diffrn    5.43
_exptl_crystal_density_meas      ?
_refine_ls_goodness_of_fit_all   1.36
_refine_ls_number_parameters     22
_refine_ls_shift/esd_max         0.10
_cod_data_source_file            br1169.cif
_cod_data_source_block           cr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        283.60(4)
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               2006190
The Spinels CuCr~2~O~4~ and CuRh~2~O~4~
W.A. Dollase; H.St.C. O'Neill; Acta Crystallographica Section C 53 (1997) 657–659; doi:10.1107/S0108270197000486

data_2006191
_publ_section_title
;
 The Spinels CuCr~2~O~4~ and CuRh~2~O~4~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              657
_journal_page_last               659
_journal_paper_doi               10.1107/S0108270197000486
_journal_volume                  53
_journal_year                    1997
_chemical_formula_structural     'Cu Rh2 O4'
_chemical_formula_sum            'Cu O4 Rh2'
_chemical_formula_weight         333.36
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.1756(5)
_cell_length_b                   6.1756(5)
_cell_length_c                   7.9006(6)
_cell_measurement_temperature    295
_cell_measurement_theta_max      70
_cell_measurement_theta_min      9
_cell_volume                     301.31(4)
_computing_structure_refinement
;
DBWS-9411 (Young, Sakthivel, Moss & Paiva-Santos, 1994)
;
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Phillips diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    96.8
_exptl_crystal_density_diffrn    7.35
_exptl_crystal_density_meas      ?
_refine_ls_goodness_of_fit_all   2.12
_refine_ls_number_parameters     20
_refine_ls_shift/esd_max         0.10
_cod_data_source_file            br1169.cif
_cod_data_source_block           rh
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_original_formula_sum        'Cu Rh2 O4'
_cod_database_code               2006191
Bis(π-allyl-6,7-dihydrohimachalene)-α,α-dichlorodipalladium
Larbi El Firdoussi; Smaïl Allaoud; Abdellah Karim; Alejandro F. Barrero; Miguel Quirós; Yves Castanet; André Mortreux; Acta Crystallographica Section C 53 (1997) 710–712; doi:

data_2006227
_publ_section_title
;
Bis(\p-allyl-6,7-dihydrohimachalene)-\a,\a-dichlorodipalladium
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              710
_journal_page_last               712
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Pd2 Cl2 (C15 H25)2]'
_chemical_formula_sum            'C30 H50 Cl2 Pd2'
_chemical_formula_weight         694.40
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9054(13)
_cell_length_b                   8.9054(13)
_cell_length_c                   37.978(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3011.9(9)
_exptl_crystal_density_diffrn    1.531
_refine_ls_R_factor_obs          .0738
_refine_ls_wR_factor_obs         .1530
_cod_database_code               2006227
Cyclopentadienylcaesium by High-Resolution X-ray Powder Diffraction
Robert E. Dinnebier; Falk Olbrich; Götz M. Bendele; Acta Crystallographica Section C 53 (1997) 699–701; doi:10.1107/S0108270197001984

data_2006237
_publ_section_title
;
 Cyclopentadienylcaesium by High-Resolution X-ray Powder Diffraction
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              699
_journal_page_last               701
_journal_paper_doi               10.1107/S0108270197001984
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '[Cs C5 H5]'
_chemical_formula_structural     '[CsC~5~H~5~]'
_chemical_formula_sum            'C5 H5 Cs'
_chemical_formula_weight         198.00
_chemical_name_common            catena-Cyclopentadienylcesium
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.3664(2)
_cell_length_b                   8.8648(2)
_cell_length_c                   5.72000(10)
_cell_measurement_reflns_used    291
_cell_measurement_temperature    298
_cell_measurement_theta_max      19.6
_cell_measurement_theta_min      3
_cell_volume                     576.352(19)
_computing_cell_refinement       'FULLPROF (Rodriguez-Carvajal, 1990)'
_computing_data_collection       'SUPER (Ref, 199?)'
_computing_data_reduction        'GUFI (Dinnebier, 1993)'
_computing_molecular_graphics    'SCHAKAL86 (Keller, 1986)'
_computing_publication_material  'Word for Windows 6.0'
_computing_structure_refinement  'GSAS (Von Dreele & Larson, 1987)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Huber 2-circle'
_diffrn_measurement_method       '\q/2\q scan, transmission'
_diffrn_radiation_monochromator  'Si(111) double monochromator'
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.69006
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    6.23
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.281
_exptl_crystal_description       powder
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.406
_refine_ls_hydrogen_treatment    'H atoms placed using a riding model'
_refine_ls_number_parameters     35
_refine_ls_number_reflns         291
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_obs          .0545
_refine_ls_shift/esd_max         -0.10
_refine_ls_structure_factor_coef 'profile intensities'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0746
_cod_data_source_file            na1280.cif
_cod_data_source_block           cscp
_cod_original_cell_volume        576.35(2)
_cod_database_code               2006237
Refinement of Ibuprofen at 100 K by Single-Crystal Pulsed Neutron Diffraction
Shankland, Norman; Wilson, Chick C.; Florence, Alastair J.; Cox, Philip J.; Acta Crystallographica Section C 53 (1997) 951–954; doi:10.1107/S0108270197003193

data_2006278
_publ_section_title
;
Refinement of Ibuprofen at 100 K by Single-Crystal
Pulsed Neutron Diffraction
;
_journal_coeditor_code           BM1126
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              951
_journal_page_last               954
_journal_paper_doi               10.1107/S0108270197003193
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C13 H18 O2'
_chemical_formula_weight         206.3
_chemical_name_common            ibuprofen
_chemical_name_systematic        '2-(4-Isobutylphenyl)propanoic acid'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.70(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.397(8)
_cell_length_b                   7.818(4)
_cell_length_c                   10.506(6)
_cell_measurement_temperature    100
_cell_volume                     1165.6(11)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.175
_refine_ls_R_factor_obs          .077
_refine_ls_wR_factor_obs         .053
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (33 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006278