LMucko/crystallography-open-database huggingface dataset:
An Experimental and Theoretical Study of the Variation of 4f Hybridization Across the La1-xCexIn3 Series
D. Gout; O. Gourdon; E. D. Bauer; F. Ronning; J. D. Thompson; Th. Proffen; Inorganic Chemistry 47 (2008) 2569–2575; doi:10.1021/ic701930j

data_4304429
_publ_section_title
;
An Experimental and Theoretical Study of the Variation of 4f Hybridization
Across the La1-xCexIn3 Series
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2569
_journal_page_last               2575
_journal_paper_doi               10.1021/ic701930j
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'Ce0.22 In3 La0.78'
_chemical_formula_weight         483.632
_space_group_IT_number           221
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_audit_creation_date             07-09-28
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             07-09-28
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   4.7237(3)
_cell_length_b                   4.7237(3)
_cell_length_c                   4.7237(3)
_cell_volume                     105.402(12)
_cod_data_source_file            ic701930j-file002.cif
_cod_data_source_block           Structure_Ce2La8In30
_cod_original_cell_volume        103.2
_cod_original_sg_symbol_Hall     -P_4_2_3
_cod_database_code               4304429
An Experimental and Theoretical Study of the Variation of 4f Hybridization Across the La1-xCexIn3 Series
D. Gout; O. Gourdon; E. D. Bauer; F. Ronning; J. D. Thompson; Th. Proffen; Inorganic Chemistry 47 (2008) 2569–2575; doi:10.1021/ic701930j

data_4304430
_publ_section_title
;
An Experimental and Theoretical Study of the Variation of 4f Hybridization
Across the La1-xCexIn3 Series
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2569
_journal_page_last               2575
_journal_paper_doi               10.1021/ic701930j
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'Ce0.49 In3 La0.51'
_chemical_formula_weight         483.958
_space_group_IT_number           221
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_audit_creation_date             07-09-28
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             07-09-28
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   4.7130(3)
_cell_length_b                   4.7130(3)
_cell_length_c                   4.7130(3)
_cell_volume                     104.687(12)
_cod_data_source_file            ic701930j-file003.cif
_cod_data_source_block           Structure_Ce5La5In30
_cod_original_cell_volume        103.2
_cod_original_sg_symbol_Hall     -P_4_2_3
_cod_database_code               4304430
An Experimental and Theoretical Study of the Variation of 4f Hybridization Across the La1-xCexIn3 Series
D. Gout; O. Gourdon; E. D. Bauer; F. Ronning; J. D. Thompson; Th. Proffen; Inorganic Chemistry 47 (2008) 2569–2575; doi:10.1021/ic701930j

data_4304431
_publ_section_title
;
An Experimental and Theoretical Study of the Variation of 4f Hybridization
Across the La1-xCexIn3 Series
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2569
_journal_page_last               2575
_journal_paper_doi               10.1021/ic701930j
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'Ce0.79 In3 La0.21'
_chemical_formula_weight         484.321
_space_group_IT_number           221
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_audit_creation_date             07-09-28
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             07-09-28
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   4.6912(3)
_cell_length_b                   4.6912(3)
_cell_length_c                   4.6912(3)
_cell_volume                     103.241(11)
_cod_data_source_file            ic701930j-file004.cif
_cod_data_source_block           Structure_Ce8La2In3
_cod_original_cell_volume        103.2
_cod_original_sg_symbol_Hall     -P_4_2_3
_cod_database_code               4304431
All the Disorder Mechanisms in the 13:58 Phases Come Together. Out of the Modulated Confusion Rises the Remarkable Phase Ce12.60Cd58.68(2)
Shu Ying Piao; Lukas Palatinus; Sven Lidin; Inorganic Chemistry 47 (2008) 1079–1086; doi:10.1021/ic701962b

data_4304465
_publ_section_title
;
All the Disorder Mechanisms in the 13:58 Phases Come Together. Out of the
Modulated Confusion Rises the Remarkable Phase Ce12.60Cd58.68(2)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1079
_journal_page_last               1086
_journal_paper_doi               10.1021/ic701962b
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'Cd58.682 Ce12.599'
_chemical_formula_weight         8361.8
_chemical_name_systematic        ' ?'
_space_group_ssg_name            Ccmm(\a00)00s
_symmetry_cell_setting           orthorhombic
_audit_creation_method           'Jana2000 Version : 22/12/2005'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.2789(14)
_cell_length_b                   15.75920(10)
_cell_length_c                   15.5816(4)
_cell_modulation_dimension       1
_cell_volume                     6698.4(4)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    26.503
_exptl_absorpt_correction_T_max  1.26
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    8.2889
_exptl_crystal_F_000             14190
_refine_diff_density_max         5.67
_refine_diff_density_min         -4.89
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.65
_refine_ls_goodness_of_fit_ref   2.65
_refine_ls_number_parameters     404
_refine_ls_number_reflns         10494
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.0475
_refine_ls_shift/su_mean         0.0013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                10494
_reflns_number_total             19149
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic701962b-file001.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' 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               4304465
Self-Encapsulation of [MII(phen)2(H2O)2]2+ (M = Co, Zn) in One-Dimensional Nanochannels of [MII(H2O)6(BTC)2]4- (M = Co, Cu, Mn): A High HQ/CAT Ratio Catalyst for Hydroxylation of Phenols
Jianhong Bi; Lingtao Kong; Zixiang Huang; Jinhuai Liu; Inorganic Chemistry 47 (2008) 4564–4569; doi:10.1021/ic7022049

data_4304667
_publ_section_title
;
Self-Encapsulation of [MII(phen)2(H2O)2]2+ (M = Co, Zn) in One-Dimensional
Nanochannels of [MII(H2O)6(BTC)2]4- (M = Co, Cu, Mn): A High HQ/CAT Ratio
Catalyst for Hydroxylation of Phenols
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4564
_journal_page_last               4569
_journal_paper_doi               10.1021/ic7022049
_journal_volume                  47
_journal_year                    2008
_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
_cell_angle_beta                 90.170(5)
_cell_angle_gamma                90
_cell_length_a                   12.7807(10)
_cell_length_b                   19.0571(13)
_cell_length_c                   18.1501(10)
_cell_volume                     4420.7(5)
_cod_data_source_file            ic7022049-file003_4.cif
_cod_data_source_block           compound-4(CCDC-646120)
_cod_original_cell_volume        4420.67
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4304667
P=N Bond Formation via Incomplete N-Atom Transfer from a Ferrous Amide Precursor
Debashis Adhikari; Falguni Basuli; Hongjun Fan; John C. Huffman; Maren Pink; Daniel J. Mindiola; Inorganic Chemistry 47 (2008) 4439–4441; doi:10.1021/ic800182m

data_4304997
_publ_section_title
;
P=N Bond Formation via Incomplete N-Atom Transfer from a Ferrous Amide
Precursor
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4439
_journal_page_last               4441
_journal_paper_doi               10.1021/ic800182m
_journal_volume                  47
_journal_year                    2008
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_length_a                   39.4630(7)
_cell_length_b                   15.8829(3)
_cell_length_c                   19.1251(4)
_cell_volume                     11987.4(4)
_cod_data_source_file            ic800182m-file001_3.cif
_cod_data_source_block           07116
_cod_original_cell_volume        11987.4
_cod_database_code               4304997
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_7200000
_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                   13.574367
_cell_length_b                   8.480407
_cell_length_c                   10.545246
_cell_volume                     1213.928
_cod_data_source_file            23HTP_enantiopure.cif
_cod_data_source_block           23HTP_E_1
_cod_original_sg_symbol_H-M      'P 2_1 2_1 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200000
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_7200001
_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                   8.307262
_cell_length_b                   16.961775
_cell_length_c                   8.725088
_cell_volume                     1229.416
_cod_data_source_file            23HTP_enantiopure.cif
_cod_data_source_block           23HTP_E_2
_cod_original_sg_symbol_H-M      'P 2_1 2_1 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200001
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_7200002
_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                   12.072243
_cell_length_b                   10.016532
_cell_length_c                   10.107587
_cell_volume                     1222.230
_cod_data_source_file            23HTP_enantiopure.cif
_cod_data_source_block           23HTP_E_3
_cod_original_sg_symbol_H-M      'P 2_1 2_1 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200002
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_7200003
_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                   12.073116
_cell_length_b                   10.013346
_cell_length_c                   10.145019
_cell_volume                     1226.455
_cod_data_source_file            23HTP_enantiopure.cif
_cod_data_source_block           23HTP_E_4
_cod_original_sg_symbol_H-M      'P 2_1 2_1 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200003
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_7200004
_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                 66.888658
_cell_angle_gamma                90.000000
_cell_length_a                   7.776932
_cell_length_b                   10.533368
_cell_length_c                   8.044159
_cell_volume                     606.070
_cod_data_source_file            23HTP_enantiopure.cif
_cod_data_source_block           23HTP_E_5
_cod_original_sg_symbol_H-M      'P 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200004
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_7200005
_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                   13.151088
_cell_length_b                   7.162461
_cell_length_c                   12.985103
_cell_volume                     1223.121
_cod_data_source_file            23HTP_enantiopure.cif
_cod_data_source_block           23HTP_E_6
_cod_original_sg_symbol_H-M      'P 2_1 2_1 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200005
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_7200006
_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                   13.735926
_cell_length_b                   10.600399
_cell_length_c                   8.442068
_cell_volume                     1229.218
_cod_data_source_file            23HTP_enantiopure.cif
_cod_data_source_block           23HTP_E_7
_cod_original_sg_symbol_H-M      'P 2_1 2_1 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200006
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_7200007
_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                   8.450129
_cell_length_b                   13.734168
_cell_length_c                   10.608906
_cell_volume                     1231.222
_cod_data_source_file            23HTP_enantiopure.cif
_cod_data_source_block           23HTP_E_8
_cod_original_sg_symbol_H-M      'P 2_1 2_1 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200007
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_7200008
_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                 107.328294
_cell_angle_gamma                90.000000
_cell_length_a                   8.036234
_cell_length_b                   11.797603
_cell_length_c                   6.794262
_cell_volume                     614.917
_cod_data_source_file            23HTP_enantiopure.cif
_cod_data_source_block           23HTP_E_9
_cod_original_sg_symbol_H-M      'P 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200008