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_7200060
_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                   14.538435
_cell_length_b                   4.648871
_cell_length_c                   7.697594
_cell_volume                     520.260
_cod_data_source_file            4HMO_enantiopure.cif
_cod_data_source_block           4HMO_E_18
_cod_original_sg_symbol_H-M      'P 2_1 2_1 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200060
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_7200061
_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                   10.850589
_cell_length_b                   9.748197
_cell_length_c                   5.113054
_cell_volume                     540.827
_cod_data_source_file            4HMO_enantiopure.cif
_cod_data_source_block           4HMO_E_19
_cod_original_sg_symbol_H-M      'P 2_1 2_1 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200061
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_7200062
_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                   11.515154
_cell_length_b                   5.541615
_cell_length_c                   8.211561
_cell_volume                     524.001
_cod_data_source_file            4HMO_enantiopure.cif
_cod_data_source_block           4HMO_E_20
_cod_original_sg_symbol_H-M      'P 2_1 2_1 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200062
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_7200063
_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                   6.986622
_cell_length_b                   9.560798
_cell_length_c                   8.046283
_cell_volume                     537.473
_cod_data_source_file            4HMO_enantiopure.cif
_cod_data_source_block           4HMO_E_21
_cod_original_sg_symbol_H-M      'P 2_1 2_1 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200063
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_7200064
_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                   4.936045
_cell_length_b                   8.396874
_cell_length_c                   12.222561
_cell_volume                     506.593
_cod_data_source_file            4HMO_enantiopure.cif
_cod_data_source_block           4HMO_E_22
_cod_original_sg_symbol_H-M      'P 2_1 2_1 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200064
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_7200065
_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           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 144.493184
_cell_angle_gamma                90.000000
_cell_length_a                   9.448688
_cell_length_b                   8.580373
_cell_length_c                   5.747826
_cell_volume                     270.650
_cod_data_source_file            4HMO_enantiopure.cif
_cod_data_source_block           4HMO_E_23
_cod_original_sg_symbol_H-M      'P 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200065
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_7200066
_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                   12.298026
_cell_length_b                   5.099900
_cell_length_c                   8.683617
_cell_volume                     544.625
_cod_data_source_file            4HMO_enantiopure.cif
_cod_data_source_block           4HMO_E_24
_cod_original_sg_symbol_H-M      'P 2_1 2_1 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200066
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_7200067
_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                   16.542638
_cell_length_b                   7.020213
_cell_length_c                   4.537077
_cell_volume                     526.904
_cod_data_source_file            4HMO_enantiopure.cif
_cod_data_source_block           4HMO_E_25
_cod_original_sg_symbol_H-M      'P 2_1 2_1 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200067
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_7200068
_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                 163.637706
_cell_angle_gamma                90.000000
_cell_length_a                   13.450320
_cell_length_b                   8.227920
_cell_length_c                   16.218719
_cell_volume                     505.640
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_1
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200068
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_7200069
_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                   6.982192
_cell_length_b                   8.819298
_cell_length_c                   8.510674
_cell_volume                     524.071
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_2
_cod_original_sg_symbol_H-M      'P n a 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200069
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_7200070
_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                 136.558325
_cell_angle_gamma                90.000000
_cell_length_a                   7.342753
_cell_length_b                   9.540297
_cell_length_c                   11.161163
_cell_volume                     537.621
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_3
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200070
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_7200071
_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                 142.562553
_cell_angle_gamma                90.000000
_cell_length_a                   9.908640
_cell_length_b                   8.743306
_cell_length_c                   10.379250
_cell_volume                     546.618
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_4
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200071
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_7200072
_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           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 141.737737
_cell_angle_gamma                90.000000
_cell_length_a                   13.912684
_cell_length_b                   9.371686
_cell_length_c                   6.363245
_cell_volume                     513.785
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_5
_cod_original_sg_symbol_H-M      'C c'
_cod_struct_determination_method theoretical
_cod_database_code               7200072
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_7200073
_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           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.796432
_cell_angle_beta                 88.482848
_cell_angle_gamma                89.591418
_cell_length_a                   7.920844
_cell_length_b                   4.628773
_cell_length_c                   7.264470
_cell_volume                     255.673
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_6
_cod_struct_determination_method theoretical
_cod_database_code               7200073
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_7200074
_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                   6.977028
_cell_length_b                   8.802306
_cell_length_c                   8.511363
_cell_volume                     522.716
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_7
_cod_original_sg_symbol_H-M      'P n a 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200074
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_7200075
_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                 150.981687
_cell_angle_gamma                90.000000
_cell_length_a                   7.927975
_cell_length_b                   14.495426
_cell_length_c                   9.172165
_cell_volume                     511.313
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_8
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200075
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_7200076
_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                 161.778423
_cell_angle_gamma                90.000000
_cell_length_a                   14.195216
_cell_length_b                   7.926280
_cell_length_c                   14.647750
_cell_volume                     515.347
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_9
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200076