LMucko/crystallography-open-database huggingface dataset:
; New Journal of Chemistry 23 (1999) 915–921; doi:10.1039/a904599f

data_7051478
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              915
_journal_page_last               921
_journal_paper_doi               10.1039/a904599f
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C28.5 H34 B Cl4 Mo N8 O2'
_chemical_formula_weight         769.19
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(8)
_cell_angle_gamma                90.000(12)
_cell_formula_units_Z            16
_cell_length_a                   24.826(2)
_cell_length_b                   39.023(3)
_cell_length_c                   14.233(4)
_cell_measurement_temperature    173(2)
_cell_volume                     13789.3(36)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.482
_refine_ls_R_factor_obs          0.0511
_refine_ls_wR_factor_obs         0.1031
_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_original_formula_sum        'C28.50 H34 B Cl4 Mo N8 O2'
_cod_database_code               7051478
; New Journal of Chemistry 23 (1999) 915–921; doi:10.1039/a904599f

data_7051479
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              915
_journal_page_last               921
_journal_paper_doi               10.1039/a904599f
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C22.5 H29.5 B Cl Mo N9 O'
_chemical_formula_weight         584.25
_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                108.66(2)
_cell_angle_beta                 93.351(14)
_cell_angle_gamma                91.54(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3816(13)
_cell_length_b                   12.774(3)
_cell_length_c                   13.902(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1406.2(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.380
_refine_ls_R_factor_obs          0.0357
_refine_ls_wR_factor_obs         0.1010
_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        'C22.50 H29.50 B Cl Mo N9 O'
_cod_database_code               7051479
; New Journal of Chemistry 23 (1999) 1079–1086; doi:10.1039/a904760c

data_7051480
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1079
_journal_page_last               1086
_journal_paper_doi               10.1039/a904760c
_journal_volume                  23
_journal_year                    1999
_chemical_formula_moiety         'C30 H64 O11 Ti3'
_chemical_formula_sum            'C30 H64 O11 Ti3'
_chemical_formula_weight         744.51
_chemical_name_common            Ti3O(OPri)(O3C9H15)
_space_group_IT_number           166
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3* 2'
_symmetry_space_group_name_H-M   'R -3 m :R'
_cell_angle_alpha                91.644(17)
_cell_angle_beta                 91.644(17)
_cell_angle_gamma                91.644(17)
_cell_formula_units_Z            2
_cell_length_a                   12.5797(15)
_cell_length_b                   12.5797(15)
_cell_length_c                   12.5797(15)
_cell_measurement_temperature    150(2)
_cell_volume                     1988.2(4)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.244
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               7051480
; New Journal of Chemistry 23 (1999) 1079–1086; doi:10.1039/a904760c

data_7051481
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1079
_journal_page_last               1086
_journal_paper_doi               10.1039/a904760c
_journal_volume                  23
_journal_year                    1999
_chemical_formula_moiety         'C54 H126 O31 Ti11'
_chemical_formula_sum            'C54 H126 O31 Ti11'
_chemical_formula_weight         1798.45
_chemical_name_common            Ti11O13(OPri)18
_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                 108.478(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.560(2)
_cell_length_b                   14.1881(6)
_cell_length_c                   26.618(2)
_cell_measurement_temperature    150(2)
_cell_volume                     9155.3(10)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.316
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7051481
; New Journal of Chemistry 23 (1999) 1049–1050; doi:10.1039/a905080i

data_7051482
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1049
_journal_page_last               1050
_journal_paper_doi               10.1039/a905080i
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C36 H76 Cu3 N28 O2 Pt3'
_chemical_formula_weight         1709.09
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.78(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.714(2)
_cell_length_b                   14.082(1)
_cell_length_c                   24.612(2)
_cell_measurement_temperature    298.2
_cell_volume                     5690.6(10)
_diffrn_ambient_temperature      298.2
_exptl_crystal_density_diffrn    1.995
_refine_ls_R_factor_obs          0.0485
_refine_ls_wR_factor_obs         0.0560
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 144 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7051482
; New Journal of Chemistry 23 (1999) 957–959; doi:10.1039/a905250j

data_7051483
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              957
_journal_page_last               959
_journal_paper_doi               10.1039/a905250j
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C36 H30 In2 Se6'
_chemical_formula_weight         1166.00
_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                81.4900(10)
_cell_angle_beta                 86.2650(10)
_cell_angle_gamma                84.3810(10)
_cell_formula_units_Z            2
_cell_length_a                   7.32070(10)
_cell_length_b                   11.0326(2)
_cell_length_c                   23.3628(4)
_cell_measurement_temperature    222(2)
_cell_volume                     1854.73(5)
_diffrn_ambient_temperature      222(2)
_exptl_crystal_density_diffrn    2.088
_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               7051483
; New Journal of Chemistry 23 (1999) 1097–1103; doi:10.1039/a905284d

data_7051484
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1097
_journal_page_last               1103
_journal_paper_doi               10.1039/a905284d
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C10 H36 Cl2 Nd2 O20'
_chemical_formula_weight         835.77
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                110.69(2)
_cell_angle_beta                 95.240(10)
_cell_angle_gamma                103.48(2)
_cell_formula_units_Z            1
_cell_length_a                   7.8770(10)
_cell_length_b                   8.781(2)
_cell_length_c                   10.444(2)
_cell_measurement_temperature    293(2)
_cell_volume                     645.1(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.151
_refine_ls_R_factor_obs          0.0347
_refine_ls_wR_factor_obs         0.0978
_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               7051484
; New Journal of Chemistry 23 (1999) 1215–1222; doi:10.1039/a905842g

data_7051485
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1215
_journal_page_last               1222
_journal_paper_doi               10.1039/a905842g
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C43 H46 Cl4 Fe N2 O10 P2 Pd Si'
_chemical_formula_weight         1144.90
_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                 104.63(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.057(2)
_cell_length_b                   26.977(5)
_cell_length_c                   17.087(3)
_cell_measurement_temperature    173(2)
_cell_volume                     4931.5(15)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.542
_refine_ls_R_factor_obs          0.0577
_refine_ls_wR_factor_obs         0.1572
_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_database_code               7051485
(S-(-)-Lactate)(isonicotinato)zinc(II): Structure and Second Harmonic Generation Property if a Chiral Two-dimensional Metal-organic coordination Polymer
Hoong-Kun Fun; S.Shanmuga Sundara Raj; Ren-Gen Xiong; Jing-Lin Zuo; Xiao-Zeng You; New Journal of Chemistry 23 (1999) 1051–1052; doi:10.1039/a905955e

data_7051486
_publ_section_title
;
(S-(-)-Lactate)(isonicotinato)zinc(II): Structure and Second Harmonic
Generation Property if a Chiral Two-dimensional Metal-organic
coordination Polymer
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1051
_journal_page_last               1052
_journal_paper_doi               10.1039/a905955e
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C9 H9 N O5 Zn'
_chemical_formula_weight         276.54
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3480(1)
_cell_length_b                   9.5489(1)
_cell_length_c                   18.2304(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1105.06(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.662
_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               7051486
; New Journal of Chemistry 23 (1999) 1261–1267; doi:10.1039/a906111h

data_7051487
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1261
_journal_page_last               1267
_journal_paper_doi               10.1039/a906111h
_journal_volume                  23
_journal_year                    1999
_chemical_formula_moiety         'C10 H8 Br N3 O'
_chemical_formula_sum            'C10 H8 Br N3 O'
_chemical_formula_weight         266.10
_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                 94.010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.263(2)
_cell_length_b                   6.863(2)
_cell_length_c                   14.267(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1100.1(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.607
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7051487
; New Journal of Chemistry 23 (1999) 1261–1267; doi:10.1039/a906111h

data_7051488
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1261
_journal_page_last               1267
_journal_paper_doi               10.1039/a906111h
_journal_volume                  23
_journal_year                    1999
_chemical_formula_moiety         'C11 H11 N3 O'
_chemical_formula_sum            'C11 H11 N3 O'
_chemical_formula_weight         201.23
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.565(2)
_cell_length_b                   14.423(2)
_cell_length_c                   19.793(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2159.6(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.238
_cod_database_code               7051488
; New Journal of Chemistry 23 (1999) 1261–1267; doi:10.1039/a906111h

data_7051489
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1261
_journal_page_last               1267
_journal_paper_doi               10.1039/a906111h
_journal_volume                  23
_journal_year                    1999
_chemical_formula_moiety         'C12 H14 N2 O4'
_chemical_formula_sum            'C12 H14 N2 O4'
_chemical_formula_weight         250.25
_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                 111.610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.720(2)
_cell_length_b                   6.9540(10)
_cell_length_c                   14.783(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1215.7(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.367
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7051489
; New Journal of Chemistry 23 (1999) 1261–1267; doi:10.1039/a906111h

data_7051490
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1261
_journal_page_last               1267
_journal_paper_doi               10.1039/a906111h
_journal_volume                  23
_journal_year                    1999
_chemical_formula_moiety         'C12 H11 N3 O3'
_chemical_formula_sum            'C12 H11 N3 O3'
_chemical_formula_weight         245.24
_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                99.50(2)
_cell_angle_beta                 97.06(2)
_cell_angle_gamma                108.21(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3020(10)
_cell_length_b                   8.516(2)
_cell_length_c                   9.333(2)
_cell_measurement_temperature    293(2)
_cell_volume                     607.4(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.341
_cod_database_code               7051490
; New Journal of Chemistry 23 (1999) 1261–1267; doi:10.1039/a906111h

data_7051491
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1261
_journal_page_last               1267
_journal_paper_doi               10.1039/a906111h
_journal_volume                  23
_journal_year                    1999
_chemical_formula_moiety         'C12 H11 N3 O3'
_chemical_formula_sum            'C12 H11 N3 O3'
_chemical_formula_weight         245.24
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.651(2)
_cell_length_b                   14.571(2)
_cell_length_c                   6.6490(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1225.7(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.329
_cod_database_code               7051491
; New Journal of Chemistry 23 (1999) 1261–1267; doi:10.1039/a906111h

data_7051492
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1261
_journal_page_last               1267
_journal_paper_doi               10.1039/a906111h
_journal_volume                  23
_journal_year                    1999
_chemical_formula_moiety         'C24 H24 N4 O8'
_chemical_formula_sum            'C24 H24 N4 O8'
_chemical_formula_weight         496.47
_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                 98.450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.411(2)
_cell_length_b                   13.828(3)
_cell_length_c                   15.143(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2363.5(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.395
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7051492
Structure and Vibrational Spectroscopy of Methanesulfonic Acid Hydrazide: an Experimental and Theoretical Study
; New Journal of Chemistry 23 (1999) 1253–1260; doi:10.1039/a906264e

data_7051493
_publ_section_title
;
Structure and Vibrational Spectroscopy of Methanesulfonic Acid
Hydrazide: an Experimental and Theoretical Study
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1253
_journal_page_last               1260
_journal_paper_doi               10.1039/a906264e
_journal_volume                  23
_journal_year                    1999
_chemical_formula_moiety         'C H6 N2 O2 S'
_chemical_formula_structural     'C H6 N2 O2 S'
_chemical_formula_sum            'C H6 N2 O2 S'
_chemical_formula_weight         110.14
_chemical_name_common            'methanesulfonic acid hidrazide'
_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                91.970(5)
_cell_angle_beta                 95.840(5)
_cell_angle_gamma                107.410(5)
_cell_formula_units_Z            2
_cell_length_a                   5.427(5)
_cell_length_b                   5.828(5)
_cell_length_c                   7.649(5)
_cell_measurement_temperature    293(2)
_cell_volume                     229.1(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.597
_refine_ls_R_factor_obs          0.0600
_refine_ls_wR_factor_obs         0.2130
_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               7051493