LMucko/crystallography-open-database huggingface dataset:
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200077
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 171.011199
_cell_angle_gamma                90.000000
_cell_length_a                   25.313814
_cell_length_b                   7.323289
_cell_length_c                   18.230229
_cell_volume                     528.022
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_10
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200077
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200078
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 161.203691
_cell_angle_gamma                90.000000
_cell_length_a                   15.266658
_cell_length_b                   8.166069
_cell_length_c                   12.801646
_cell_volume                     514.227
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_11
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200078
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200079
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 150.252040
_cell_angle_gamma                90.000000
_cell_length_a                   15.985953
_cell_length_b                   4.554710
_cell_length_c                   14.115679
_cell_volume                     509.971
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_12
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200079
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200080
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_length_a                   14.568105
_cell_length_b                   4.428165
_cell_length_c                   7.931615
_cell_volume                     511.668
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_13
_cod_original_sg_symbol_H-M      'P n a 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200080
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200081
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_length_a                   13.007123
_cell_length_b                   8.559211
_cell_length_c                   9.815156
_cell_volume                     1092.728
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_14
_cod_struct_determination_method theoretical
_cod_database_code               7200081
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200082
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 92.594606
_cell_angle_gamma                90.000000
_cell_length_a                   7.886959
_cell_length_b                   7.584560
_cell_length_c                   8.847889
_cell_volume                     528.730
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_15
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200082
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200083
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 173.894521
_cell_angle_gamma                90.000000
_cell_length_a                   32.993739
_cell_length_b                   5.561318
_cell_length_c                   28.474297
_cell_volume                     555.696
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_16
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200083
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200084
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 118.353137
_cell_angle_gamma                90.000000
_cell_length_a                   7.318625
_cell_length_b                   9.549921
_cell_length_c                   8.528523
_cell_volume                     524.571
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_17
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200084
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200085
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_length_a                   10.391986
_cell_length_b                   10.695752
_cell_length_c                   9.111096
_cell_volume                     1012.699
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_18
_cod_struct_determination_method theoretical
_cod_database_code               7200085
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200086
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_length_a                   6.628930
_cell_length_b                   17.195847
_cell_length_c                   9.105331
_cell_volume                     1037.917
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_19
_cod_struct_determination_method theoretical
_cod_database_code               7200086
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200087
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 61.484904
_cell_angle_gamma                90.000000
_cell_length_a                   7.310736
_cell_length_b                   9.547768
_cell_length_c                   8.515060
_cell_volume                     522.260
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_20
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200087
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200088
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 151.766100
_cell_angle_gamma                90.000000
_cell_length_a                   9.333351
_cell_length_b                   7.468682
_cell_length_c                   15.961076
_cell_volume                     526.346
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_21
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200088
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200089
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 117.007274
_cell_angle_gamma                90.000000
_cell_length_a                   4.653221
_cell_length_b                   14.763849
_cell_length_c                   8.967589
_cell_volume                     548.885
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_22
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200089
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200090
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 138.993233
_cell_angle_gamma                90.000000
_cell_length_a                   5.099530
_cell_length_b                   15.761281
_cell_length_c                   9.918288
_cell_volume                     523.071
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_23
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200090
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200091
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 135.133152
_cell_angle_gamma                90.000000
_cell_length_a                   20.312165
_cell_length_b                   4.470900
_cell_length_c                   16.142517
_cell_volume                     1034.179
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_24
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200091
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200092
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 125.504882
_cell_angle_gamma                90.000000
_cell_length_a                   4.714775
_cell_length_b                   16.872780
_cell_length_c                   8.317535
_cell_volume                     538.644
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_25
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200092
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200093
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_length_a                   6.993373
_cell_length_b                   4.974140
_cell_length_c                   14.990032
_cell_volume                     521.443
_cod_data_source_file            5HMO_enantiopure.cif
_cod_data_source_block           5HMO_E_1
_cod_original_sg_symbol_H-M      'P 2_1 2_1 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200093