LMucko/crystallography-open-database huggingface dataset:
; New Journal of Chemistry 23 (1999) 303–307; doi:10.1039/a809030k

data_7051403
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              303
_journal_page_last               307
_journal_paper_doi               10.1039/a809030k
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C4 H14 N3 O16 P4 Zn5'
_chemical_formula_weight         811.01
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 130.2560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.070(2)
_cell_length_b                   5.2154(4)
_cell_length_c                   17.9202(15)
_cell_measurement_temperature    293(2)
_cell_volume                     1930.8(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.789
_refine_ls_R_factor_obs          0.0389
_refine_ls_wR_factor_obs         0.0901
_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 c'
_cod_database_code               7051403
; New Journal of Chemistry 23 (1999) 303–307; doi:10.1039/a809030k

data_7051404
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              303
_journal_page_last               307
_journal_paper_doi               10.1039/a809030k
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C H7 N5 O8 P2 Zn2'
_chemical_formula_weight         409.8
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.275(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0893(8)
_cell_length_b                   12.7708(14)
_cell_length_c                   10.0663(11)
_cell_measurement_temperature    293(2)
_cell_volume                     1003.2(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.713
_refine_ls_R_factor_obs          0.0422
_refine_ls_wR_factor_obs         0.0993
_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/n'
_cod_original_formula_sum        'C1 H7 N5 O8 P2 Zn2'
_cod_database_code               7051404
; New Journal of Chemistry 23 (1999) 1033–1039; doi:10.1039/a809066a

data_7051405
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1033
_journal_page_last               1039
_journal_paper_doi               10.1039/a809066a
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C26 H38 Mn N8 S2'
_chemical_formula_weight         581.70
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                112.11(4)
_cell_angle_beta                 113.73(4)
_cell_angle_gamma                94.26(4)
_cell_formula_units_Z            8
_cell_length_a                   20.032(6)
_cell_length_b                   21.966(6)
_cell_length_c                   16.522(5)
_cell_measurement_temperature    180(2)
_cell_volume                     5944(3)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.300
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               7051405
; New Journal of Chemistry 23 (1999) 1033–1039; doi:10.1039/a809066a

data_7051406
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1033
_journal_page_last               1039
_journal_paper_doi               10.1039/a809066a
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C13 H21 Mn0.5 N4 S'
_chemical_formula_weight         292.87
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.71(4)
_cell_angle_beta                 109.06(4)
_cell_angle_gamma                78.18(4)
_cell_formula_units_Z            4
_cell_length_a                   11.851(5)
_cell_length_b                   18.442(5)
_cell_length_c                   7.695(5)
_cell_measurement_temperature    180(2)
_cell_volume                     1539.0(13)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.264
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_formula_sum        'C13 H21 Mn0.50 N4 S'
_cod_database_code               7051406
; New Journal of Chemistry 23 (1999) 1033–1039; doi:10.1039/a809066a

data_7051407
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1033
_journal_page_last               1039
_journal_paper_doi               10.1039/a809066a
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C26 H38 Mn N8 S2'
_chemical_formula_weight         581.70
_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                 107.08(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.084(5)
_cell_length_b                   8.384(5)
_cell_length_c                   18.339(5)
_cell_measurement_temperature    210(2)
_cell_volume                     2952(2)
_diffrn_ambient_temperature      210(2)
_exptl_crystal_density_diffrn    1.309
_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               7051407
; New Journal of Chemistry 23 (1999) 587–602; doi:10.1039/a809433k

data_7051408
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              587
_journal_page_last               602
_journal_paper_doi               10.1039/a809433k
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C31 H26.5 F12 N3.5 P2'
_chemical_formula_weight         738.00
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   27.842(6)
_cell_length_b                   27.842(6)
_cell_length_c                   12.445(4)
_cell_measurement_temperature    293(2)
_cell_volume                     8354.6(38)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.320
_refine_ls_R_factor_obs          0.0754
_refine_ls_wR_factor_obs         0.2145
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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      'R -3'
_cod_original_formula_sum        'C31 H26.50 F12 N3.50 P2'
_cod_database_code               7051408
; New Journal of Chemistry 23 (1999) 587–602; doi:10.1039/a809433k

data_7051409
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              587
_journal_page_last               602
_journal_paper_doi               10.1039/a809433k
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C78 H90 F24 N10 O22 P4'
_chemical_formula_weight         2099.48
_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                 107.096(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.925(3)
_cell_length_b                   13.5810(13)
_cell_length_c                   24.8718(14)
_cell_measurement_temperature    193(2)
_cell_volume                     9338.8(14)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.493
_refine_ls_R_factor_obs          0.1274
_refine_ls_wR_factor_obs         0.3379
_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               7051409
; New Journal of Chemistry 23 (1999) 587–602; doi:10.1039/a809433k

data_7051410
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              587
_journal_page_last               602
_journal_paper_doi               10.1039/a809433k
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C40 H32 F24 N4 P4'
_chemical_formula_weight         1148.58
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.109(2)
_cell_length_b                   24.2235(15)
_cell_length_c                   12.5179(12)
_cell_measurement_temperature    193(2)
_cell_volume                     4581.3(8)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.665
_refine_ls_R_factor_obs          0.0730
_refine_ls_wR_factor_obs         0.1844
_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               7051410
; New Journal of Chemistry 23 (1999) 587–602; doi:10.1039/a809433k

data_7051411
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              587
_journal_page_last               602
_journal_paper_doi               10.1039/a809433k
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C64 H66 F12 N2 O10 P2'
_chemical_formula_weight         1313.13
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.09(2)
_cell_angle_beta                 90.33(2)
_cell_angle_gamma                91.12(2)
_cell_formula_units_Z            2
_cell_length_a                   13.799(3)
_cell_length_b                   14.407(4)
_cell_length_c                   16.336(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3049.2(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.430
_refine_ls_R_factor_obs          0.1141
_refine_ls_wR_factor_obs         0.2968
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               7051411
; New Journal of Chemistry 23 (1999) 587–602; doi:10.1039/a809433k

data_7051412
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              587
_journal_page_last               602
_journal_paper_doi               10.1039/a809433k
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C48 H60 F12 N4 O10 P2'
_chemical_formula_weight         1142.94
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.20(2)
_cell_angle_beta                 99.94(2)
_cell_angle_gamma                107.196(15)
_cell_formula_units_Z            1
_cell_length_a                   11.222(2)
_cell_length_b                   11.277(3)
_cell_length_c                   12.033(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1342.0(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.414
_refine_ls_R_factor_obs          0.0681
_refine_ls_wR_factor_obs         0.1807
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_formula_sum        'C44 H54 N2 O10 F12 P2, 2(C2 H3 N)'
_cod_database_code               7051412
; New Journal of Chemistry 23 (1999) 417–424; doi:10.1039/a809777a

data_7051413
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              417
_journal_page_last               424
_journal_paper_doi               10.1039/a809777a
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C30 H30 B Cu F6 N6 O P S3'
_chemical_formula_weight         806.10
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 90.000(7)
_cell_angle_gamma                90.000(8)
_cell_formula_units_Z            24
_cell_length_a                   27.283(3)
_cell_length_b                   27.283(4)
_cell_length_c                   27.283(3)
_cell_measurement_temperature    173(2)
_cell_volume                     20308.4(41)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.582
_refine_ls_R_factor_obs          0.0601
_refine_ls_wR_factor_obs         0.1167
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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               7051413
; New Journal of Chemistry 23 (1999) 417–424; doi:10.1039/a809777a

data_7051414
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              417
_journal_page_last               424
_journal_paper_doi               10.1039/a809777a
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C34 H36 Cu F12 N9 O4 P2'
_chemical_formula_weight         988.20
_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                 92.845(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.585(3)
_cell_length_b                   9.9751(9)
_cell_length_c                   20.884(2)
_cell_measurement_temperature    173(2)
_cell_volume                     4075.0(8)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.611
_refine_ls_R_factor_obs          0.0577
_refine_ls_wR_factor_obs         0.1515
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7051414
; New Journal of Chemistry 23 (1999) 417–424; doi:10.1039/a809777a

data_7051415
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              417
_journal_page_last               424
_journal_paper_doi               10.1039/a809777a
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C33 H41 B Cl2 Cu F6 N9 O P'
_chemical_formula_weight         869.97
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.878(13)
_cell_angle_beta                 106.30(2)
_cell_angle_gamma                92.291(14)
_cell_formula_units_Z            2
_cell_length_a                   10.020(2)
_cell_length_b                   13.254(2)
_cell_length_c                   15.142(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1841.5(6)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.569
_refine_ls_R_factor_obs          0.0627
_refine_ls_wR_factor_obs         0.1510
_cod_database_code               7051415
; New Journal of Chemistry 23 (1999) 355–358; doi:10.1039/a809881f

data_7051416
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              355
_journal_page_last               358
_journal_paper_doi               10.1039/a809881f
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C18 H10 B2 Cl6 Fe N6 O6'
_chemical_formula_weight         696.49
_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                 127.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.290(5)
_cell_length_b                   8.169(2)
_cell_length_c                   15.807(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2491.0(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.857
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7051416
; New Journal of Chemistry 23 (1999) 355–358; doi:10.1039/a809881f

data_7051417
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              355
_journal_page_last               358
_journal_paper_doi               10.1039/a809881f
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C54 H40 B2 Fe N6 O6 S6'
_chemical_formula_weight         1138.75
_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                 104.62(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.874(3)
_cell_length_b                   20.477(4)
_cell_length_c                   31.705(6)
_cell_measurement_temperature    293(2)
_cell_volume                     10600(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.431
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7051417
; New Journal of Chemistry 23 (1999) 499–507; doi:10.1039/a809942a

data_7051418
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              499
_journal_page_last               507
_journal_paper_doi               10.1039/a809942a
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C96 H138 Li6 N12 O13'
_chemical_formula_weight         1709.82
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.99(7)
_cell_angle_beta                 107.62(7)
_cell_angle_gamma                114.08(7)
_cell_formula_units_Z            1
_cell_length_a                   12.465(14)
_cell_length_b                   15.211(17)
_cell_length_c                   15.227(13)
_cell_measurement_temperature    153(2)
_cell_volume                     2460.6(45)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.154
_refine_ls_R_factor_obs          0.0578
_refine_ls_wR_factor_obs         0.1394
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               7051418