LMucko/crystallography-open-database huggingface dataset:
The E and Z isomers of 3-(benzoxazol-2-yl)prop-2-enoic acid
Trujillo-Ferrara, Jose G.; Padilla-Martínez, Itzia I.; Martínez-Martínez, Francisco J.; Höpfl, Herbert; Farfan-García, Norberto; García-Báez, Efrén V.; Acta Crystallographica, Section C: Crystal Structure Communications 60 (2004) o722–o726; doi:10.1107/s0108270104017743

data_2014432
_publ_section_title
;
The E and Z isomers of 3-(benzoxazol-2-yl)prop-2-enoic acid
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   10
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              o722
_journal_page_last               o726
_journal_paper_doi               10.1107/s0108270104017743
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C10 H7 N O3'
_chemical_formula_moiety         'C10 H7 N O3'
_chemical_formula_sum            'C10 H7 N O3'
_chemical_formula_weight         189.17
_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                90.00
_cell_angle_beta                 91.715(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8820(10)
_cell_length_b                   19.6940(10)
_cell_length_c                   7.49100(10)
_cell_measurement_temperature    293(2)
_cell_volume                     867.37(15)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.449
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2014432
The E and Z isomers of 3-(benzoxazol-2-yl)prop-2-enoic acid
Trujillo-Ferrara, Jose G.; Padilla-Martínez, Itzia I.; Martínez-Martínez, Francisco J.; Höpfl, Herbert; Farfan-García, Norberto; García-Báez, Efrén V.; Acta Crystallographica, Section C: Crystal Structure Communications 60 (2004) o722–o726; doi:10.1107/s0108270104017743

data_2014433
_publ_section_title
;
The E and Z isomers of 3-(benzoxazol-2-yl)prop-2-enoic acid
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   10
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              o722
_journal_page_last               o726
_journal_paper_doi               10.1107/s0108270104017743
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C10 H7 N O3'
_chemical_formula_moiety         'C10 H7 N O3'
_chemical_formula_sum            'C10 H7 N O3'
_chemical_formula_weight         189.17
_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                 94.037(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.8191(19)
_cell_length_b                   9.905(2)
_cell_length_c                   18.320(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1777.4(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.414
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2014433
3,3-Bis(2-methoxyphenyl)-3H-benzo[f]chromene
Huang, Hua-Ming; Ding, Ying; Chen, Pei-Li; Meng, Ji-Ben; Acta Crystallographica, Section C: Crystal Structure Communications 60 (2004) o709–o710; doi:10.1107/s0108270104019067

data_2014446
_publ_section_title
;
 3,3-Bis(2-methoxyphenyl)-3H-benzo[f]chromene
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   10
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              o709
_journal_page_last               o710
_journal_paper_doi               10.1107/s0108270104019067
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C27 H22 O3'
_chemical_formula_moiety         'C27 H22 O3'
_chemical_formula_sum            'C27 H22 O3'
_chemical_formula_weight         394.45
_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                90.00
_cell_angle_beta                 98.189(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.609(3)
_cell_length_b                   15.799(4)
_cell_length_c                   13.426(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2017.5(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' 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_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2014446
2-Pyridone–tartronic acid (1/1), 3-hydroxypyridinium hydrogen tartronate and 4-hydroxypyridinium hydrogen tartronate
Fukunaga, Takeo; Kashino, Setsuo; Ishida, Hiroyuki; Acta Crystallographica, Section C: Crystal Structure Communications 60 (2004) o717–o722; doi:10.1107/s0108270104019201

data_2014473
_publ_section_title
;
 2-Pyridone--tartronic acid (1/1), 3-hydroxypyridinium hydrogen tartronate
 and 4-hydroxypyridinium hydrogen tartronate
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   10
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              o717
_journal_page_last               o722
_journal_paper_doi               10.1107/s0108270104019201
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C5 H5 N O , C3 H4 O5'
_chemical_formula_moiety         'C5 H5 N O , C3 H4 O5'
_chemical_formula_sum            'C8 H9 N O6'
_chemical_formula_weight         215.16
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                74.61(5)
_cell_angle_beta                 80.94(6)
_cell_angle_gamma                70.95(5)
_cell_formula_units_Z            2
_cell_length_a                   5.879(4)
_cell_length_b                   6.859(4)
_cell_length_c                   12.588(8)
_cell_measurement_temperature    296
_cell_volume                     461.2(5)
_diffrn_ambient_temperature      296
_exptl_crystal_density_diffrn    1.549
_cod_database_code               2014473
2-Pyridone–tartronic acid (1/1), 3-hydroxypyridinium hydrogen tartronate and 4-hydroxypyridinium hydrogen tartronate
Fukunaga, Takeo; Kashino, Setsuo; Ishida, Hiroyuki; Acta Crystallographica, Section C: Crystal Structure Communications 60 (2004) o717–o722; doi:10.1107/s0108270104019201

data_2014474
_publ_section_title
;
 2-Pyridone--tartronic acid (1/1), 3-hydroxypyridinium hydrogen tartronate
 and 4-hydroxypyridinium hydrogen tartronate
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   10
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              o717
_journal_page_last               o722
_journal_paper_doi               10.1107/s0108270104019201
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C5 H6 N O + , C3 H3 O5 -'
_chemical_formula_moiety         'C5 H6 N O + , C3 H3 O5 -'
_chemical_formula_sum            'C8 H9 N O6'
_chemical_formula_weight         215.16
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.186(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.7563(11)
_cell_length_b                   5.1871(7)
_cell_length_c                   16.3206(19)
_cell_measurement_temperature    298
_cell_volume                     486.95(13)
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    1.467
_cod_original_sg_symbol_H-M      'P c'
_cod_original_formula_sum        'C8 H9 N O6 '
_cod_database_code               2014474
2-Pyridone–tartronic acid (1/1), 3-hydroxypyridinium hydrogen tartronate and 4-hydroxypyridinium hydrogen tartronate
Fukunaga, Takeo; Kashino, Setsuo; Ishida, Hiroyuki; Acta Crystallographica, Section C: Crystal Structure Communications 60 (2004) o717–o722; doi:10.1107/s0108270104019201

data_2014475
_publ_section_title
;
 2-Pyridone--tartronic acid (1/1), 3-hydroxypyridinium hydrogen tartronate
 and 4-hydroxypyridinium hydrogen tartronate
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   10
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              o717
_journal_page_last               o722
_journal_paper_doi               10.1107/s0108270104019201
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C5 H6 N O + , C3 H3 O5 -'
_chemical_formula_moiety         'C5 H6 N O + , C3 H3 O5 -'
_chemical_formula_sum            'C8 H9 N O6'
_chemical_formula_weight         215.16
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.99(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.0607(13)
_cell_length_b                   13.144(3)
_cell_length_c                   8.696(2)
_cell_measurement_temperature    298
_cell_volume                     454.0(2)
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    1.574
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               2014475
(+)-Camphoracetic acid: catemeric hydrogen bonding in a γ-keto acid
Thompson, Hugh W.; Coté, Marie L.; Lalancette, Roger A.; Acta Crystallographica, Section C: Crystal Structure Communications 60 (2004) o727–o729; doi:10.1107/s010827010401947x

data_2014476
_publ_section_title
;
 (+)-Camphoracetic acid: catemeric hydrogen bonding in a \g-keto acid
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   10
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              o727
_journal_page_last               o729
_journal_paper_doi               10.1107/s010827010401947x
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C12 H18 O3'
_chemical_formula_sum            'C12 H18 O3'
_chemical_formula_weight         210.26
_chemical_melting_point          358
_chemical_name_common            '(+)-Camphoracetic acid'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.756(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6423(10)
_cell_length_b                   14.734(3)
_cell_length_c                   11.817(2)
_cell_measurement_temperature    296(2)
_cell_volume                     1154.0(4)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.210
_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 (4 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2014476
Hydantoin and hydrogen-bonding patterns in hydantoin derivatives
Yu, Fang-Lei; Schwalbe, Carl H.; Watkin, David J.; Acta Crystallographica, Section C: Crystal Structure Communications 60 (2004) o714–o717; doi:10.1107/s0108270104017706

data_2014487
_publ_section_title
;
 Hydantoin and hydrogen-bonding patterns in hydantoin derivatives
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   10
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              o714
_journal_page_last               o717
_journal_paper_doi               10.1107/s0108270104017706
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C3 H4 N2 O2'
_chemical_formula_moiety         'C3 H4 N2 O2'
_chemical_formula_sum            'C3 H4 N2 O2'
_chemical_formula_weight         100.08
_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
_cell_angle_beta                 104.593(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.3538(7)
_cell_length_b                   12.1757(11)
_cell_length_c                   7.2286(6)
_cell_measurement_temperature    190
_cell_volume                     796.70(11)
_diffrn_ambient_temperature      190
_exptl_crystal_density_diffrn    1.669
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2014487
Methyl 4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8- hexahydroquinoline-3-carboxylate
Linden, Anthony; Şafak, Cihat; Aydın, Fırat; Acta Crystallographica, Section C: Crystal Structure Communications 60 (2004) o711–o713; doi:10.1107/s0108270104019468

data_2014529
_publ_section_title
;
Methyl 4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-
hexahydroquinoline-3-carboxylate
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   10
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              o711
_journal_page_last               o713
_journal_paper_doi               10.1107/s0108270104019468
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C20 H21 Cl N2 O5'
_chemical_formula_moiety         'C20 H21 Cl N2 O5'
_chemical_formula_sum            'C20 H21 Cl N2 O5'
_chemical_formula_weight         404.85
_chemical_melting_point          513
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.8737(2)
_cell_length_b                   14.3865(2)
_cell_length_c                   17.6287(3)
_cell_measurement_temperature    160.0(10)
_cell_volume                     3772.20(10)
_diffrn_ambient_temperature      160.0(10)
_exptl_crystal_density_diffrn    1.426
_cod_database_code               2014529
A new thiophosphate, Rb~0.38~Ag~0.5~Nb~2~PS~10~
Dong, Yongkwan; Kim, Sangrok; Yun, Hoseop; Acta Crystallographica, Section C 61 (2005) i25–i26; doi:10.1107/S0108270105000351

data_2014620
_publ_section_title
;
A new thiophosphate, Rb~0.38~Ag~0.5~Nb~2~PS~10~
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              i25
_journal_page_last               i26
_journal_paper_doi               10.1107/S0108270105000351
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Rb0.38 Ag0.5 Nb2 P S10'
_chemical_formula_sum            'Ag0.5 Nb2 P Rb0.38 S10'
_chemical_formula_weight         623.56
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.51(3)
_cell_angle_beta                 76.24(2)
_cell_angle_gamma                89.39(2)
_cell_formula_units_Z            2
_cell_length_a                   7.011(2)
_cell_length_b                   7.196(2)
_cell_length_c                   12.907(3)
_cell_measurement_temperature    293(2)
_cell_volume                     632.4(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.275
_cod_original_formula_sum        'Ag0.50 Nb2 P Rb0.38 S10'
_cod_database_code               2014620
A new strontium borophosphate, Sr~6~BP~5~O~20~, from synchrotron powder data
Namsoo Shin; Jinyoung Kim; Docheon Ahn; Kee-Sun Sohn; Acta Crystallographica Section C 61 (2005) i54–i56; doi:10.1107/S0108270105009819

data_2014929
_publ_section_title
;
 A new strontium borophosphate, Sr~6~BP~5~O~20~, from synchrotron
 powder data
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i54
_journal_page_last               i56
_journal_paper_doi               10.1107/S0108270105009819
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Sr6 B P5 O20'
_chemical_formula_moiety         'B O16 P4 9-, O4 P 3-, Sr6 12+'
_chemical_formula_structural     '(B (O4 P)4 ) (P O4) Sr6'
_chemical_formula_sum            'B O20 P5 Sr6'
_chemical_formula_weight         1011.43
_chemical_name_systematic
;
Strontium borophosphate
;
_space_group_IT_number           120
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 -2c'
_symmetry_space_group_name_H-M   'I -4 c 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.78393(2)
_cell_length_b                   9.78393(2)
_cell_length_c                   19.01318(3)
_cell_measurement_temperature    298
_cell_volume                     1820.042(6)
_computing_cell_refinement       'FULLPROF2k  (Rodriguez-Carvajal, 1990)'
_computing_data_collection       'PLS HRPD Beamline Software (reference?)'
_computing_data_reduction        FULLPROF2k
_computing_molecular_graphics    'STRUPLO (reference?)'
_computing_publication_material  FULLPROF2k
_computing_structure_refinement  FULLPROF2k
_computing_structure_solution    FULLPROF2k
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Pohang Light Source 8C2 HRPD Beamline'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.54520
_exptl_crystal_density_diffrn    3.691220(10)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1872
_refine_diff_density_max         0.5589
_refine_diff_density_min         -0.4076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.21
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     50
_refine_ls_shift/su_max          <.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            sq1203.cif
_cod_data_source_block           I
_cod_original_cell_volume        1820.044(6)
_cod_database_code               2014929