LMucko/crystallography-open-database huggingface dataset:
; New Journal of Chemistry 23 (1999) 1041–1044; doi:10.1039/a903589c

data_7051462
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1041
_journal_page_last               1044
_journal_paper_doi               10.1039/a903589c
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C10 H75 Mn Mo12 N10 Na O69 P8'
_chemical_formula_weight         2916.77
_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                80.68(2)
_cell_angle_beta                 83.04(3)
_cell_angle_gamma                76.34(3)
_cell_formula_units_Z            2
_cell_length_a                   12.047(2)
_cell_length_b                   14.647(3)
_cell_length_c                   21.254(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3582.7(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.704
_refine_ls_R_factor_obs          0.0502
_refine_ls_wR_factor_obs         0.1254
_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 

2018-06-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum        'C20 H150 Mn2 Mo24 N20 Na2 O138 P16'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     5833.54
_cod_database_code               7051462
; New Journal of Chemistry 23 (1999) 807–809; doi:10.1039/a903679b

data_7051463
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              807
_journal_page_last               809
_journal_paper_doi               10.1039/a903679b
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C32 H41 Cl N P2 S Tc'
_chemical_formula_weight         667.11
_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                 102.05(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.437(4)
_cell_length_b                   13.441(4)
_cell_length_c                   19.060(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3116(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.422
_refine_ls_R_factor_obs          0.0433
_refine_ls_wR_factor_obs         0.0993
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7051463
; New Journal of Chemistry 23 (1999) 807–809; doi:10.1039/a903679b

data_7051464
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              807
_journal_page_last               809
_journal_paper_doi               10.1039/a903679b
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C28 H52 N P2 S2 Tc'
_chemical_formula_weight         626.77
_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                 95.32(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.528(9)
_cell_length_b                   11.731(9)
_cell_length_c                   24.25(1)
_cell_measurement_temperature    293(2)
_cell_volume                     2982(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.396
_refine_ls_R_factor_obs          0.0779
_refine_ls_wR_factor_obs         0.2038
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7051464
Thiemann, Thies; Ohira, Daisuke; Li, Yuanqiang; Sawada, Tsuyoshi; Taniguchi, Masahiko; Tashiro, Masashi; Mataka, Shuntaro; New Journal of Chemistry 23 (1999) 675–678; doi:10.1039/a903746b

data_7051465
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              675
_journal_page_last               678
_journal_paper_doi               10.1039/a903746b
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C21 H26 O2 S2'
_chemical_formula_weight         374.54
_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                 93.900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.520(2)
_cell_length_b                   11.0070(10)
_cell_length_c                   9.9000(10)
_cell_measurement_temperature    296(2)
_cell_volume                     1904.7(3)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.306
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7051465
Crystal Structures of Amino substituted dicyanoquinodimethanes with Potential Nonlinear Optical Applications
; New Journal of Chemistry 23 (1999) 841–844; doi:10.1039/a903793d

data_7051466
_publ_section_title
;
Crystal Structures of Amino substituted dicyanoquinodimethanes with Potential
Nonlinear Optical Applications
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              841
_journal_page_last               844
_journal_paper_doi               10.1039/a903793d
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C15 H14 N4'
_chemical_formula_weight         250.30
_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                   7.803(1)
_cell_length_b                   9.474(1)
_cell_length_c                   17.819(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1317.3(4)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.262
_cod_database_code               7051466
Crystal Structures of Amino substituted dicyanoquinodimethanes with Potential Nonlinear Optical Applications
; New Journal of Chemistry 23 (1999) 841–844; doi:10.1039/a903793d

data_7051467
_publ_section_title
;
Crystal Structures of Amino substituted dicyanoquinodimethanes with Potential
Nonlinear Optical Applications
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              841
_journal_page_last               844
_journal_paper_doi               10.1039/a903793d
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C18 H16 F4 N4'
_chemical_formula_weight         364.35
_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                 113.634(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.114(1)
_cell_length_b                   14.412(2)
_cell_length_c                   12.142(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1621.4(4)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.493
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7051467
Structural Diversity in Nonafluoromesityl Chemistry
Voelker, Heike; Labahn, Dieter; Bohnen, Frank-Michael; Herbst-Irmer, Regine; Stalke, Dietmar; Edelmann, Frank T.; Roesky, Herbert W.; New Journal of Chemistry 23 (1999) 905–909; doi:10.1039/a903798e

data_7051468
_publ_section_title
;
Structural Diversity in Nonafluoromesityl Chemistry
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              905
_journal_page_last               909
_journal_paper_doi               10.1039/a903798e
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C19 H17 Cl F9 P'
_chemical_formula_weight         482.75
_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                 94.21(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.136(4)
_cell_length_b                   11.396(2)
_cell_length_c                   19.734(4)
_cell_measurement_temperature    153(2)
_cell_volume                     4067.6(14)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.577
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7051468
Structural Diversity in Nonafluoromesityl Chemistry
Voelker, Heike; Labahn, Dieter; Bohnen, Frank-Michael; Herbst-Irmer, Regine; Stalke, Dietmar; Edelmann, Frank T.; Roesky, Herbert W.; New Journal of Chemistry 23 (1999) 905–909; doi:10.1039/a903798e

data_7051469
_publ_section_title
;
Structural Diversity in Nonafluoromesityl Chemistry
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              905
_journal_page_last               909
_journal_paper_doi               10.1039/a903798e
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C46.5 H20 F36 Se4 Sn'
_chemical_formula_weight         1697.16
_space_group_IT_number           2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                88.800(10)
_cell_angle_beta                 68.280(10)
_cell_angle_gamma                75.470(10)
_cell_formula_units_Z            2
_cell_length_a                   13.136(4)
_cell_length_b                   13.253(3)
_cell_length_c                   17.247(4)
_cell_measurement_temperature    188(2)
_cell_volume                     2691.5(12)
_diffrn_ambient_temperature      188(2)
_exptl_crystal_density_diffrn    2.094
_cod_original_formula_sum        'C46.50 H20 F36 Se4 Sn'
_cod_database_code               7051469
Structural Diversity in Nonafluoromesityl Chemistry
Voelker, Heike; Labahn, Dieter; Bohnen, Frank-Michael; Herbst-Irmer, Regine; Stalke, Dietmar; Edelmann, Frank T.; Roesky, Herbert W.; New Journal of Chemistry 23 (1999) 905–909; doi:10.1039/a903798e

data_7051470
_publ_section_title
;
Structural Diversity in Nonafluoromesityl Chemistry
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              905
_journal_page_last               909
_journal_paper_doi               10.1039/a903798e
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C18 H4 F18 Te'
_chemical_formula_weight         689.81
_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                 97.220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8740(10)
_cell_length_b                   17.781(2)
_cell_length_c                   13.3830(10)
_cell_measurement_temperature    183(2)
_cell_volume                     2094.9(4)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    2.187
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7051470
Structural Diversity in Nonafluoromesityl Chemistry
Voelker, Heike; Labahn, Dieter; Bohnen, Frank-Michael; Herbst-Irmer, Regine; Stalke, Dietmar; Edelmann, Frank T.; Roesky, Herbert W.; New Journal of Chemistry 23 (1999) 905–909; doi:10.1039/a903798e

data_7051471
_publ_section_title
;
Structural Diversity in Nonafluoromesityl Chemistry
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              905
_journal_page_last               909
_journal_paper_doi               10.1039/a903798e
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C36 H8 Ag4 F36'
_chemical_formula_weight         1555.90
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.5040(10)
_cell_length_b                   16.5040(10)
_cell_length_c                   30.677(2)
_cell_measurement_temperature    153(2)
_cell_volume                     8355.9(9)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    2.474
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7051471
; New Journal of Chemistry 23 (1999) 929–938; doi:10.1039/a903823j

data_7051472
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              929
_journal_page_last               938
_journal_paper_doi               10.1039/a903823j
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C40 H40 Cl2 F12 N2 P4 Pd'
_chemical_formula_weight         1077.96
_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                90.000(5)
_cell_angle_beta                 94.390(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   16.085(5)
_cell_length_b                   14.361(5)
_cell_length_c                   19.564(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4506(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.580
_refine_ls_R_factor_obs          0.0880
_refine_ls_wR_factor_obs         0.2134
_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/a'
_cod_database_code               7051472
; New Journal of Chemistry 23 (1999) 897–903; doi:10.1039/a904174e

data_7051473
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              897
_journal_page_last               903
_journal_paper_doi               10.1039/a904174e
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C68 H58 N4 O22'
_chemical_formula_weight         1283.18
_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                 91.080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.742(2)
_cell_length_b                   17.522(2)
_cell_length_c                   21.814(3)
_cell_measurement_temperature    150(2)
_cell_volume                     6015.9(13)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.417
_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               7051473
The structure of 3,5-bis(trifluoromethyl)pyrazole in the gas phase and in the solid state
Alkorta, Ibon; Elguero, Jose; Donnadieu, Bruno; Jaffart, Joëlle; Schagen, David; Limbach, Hans-Heinrich; New Journal of Chemistry 23 (1999) 1231–1237; doi:10.1039/a904292j

data_7051474
_publ_section_title
;
The structure of 3,5-bis(trifluoromethyl)pyrazole in the gas phase and in 
the solid state
;
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1231
_journal_page_last               1237
_journal_paper_doi               10.1039/a904292j
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C20 H8 F24 N8'
_chemical_formula_weight         816.34
_space_group_IT_number           2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.192(11)
_cell_angle_beta                 94.987(11)
_cell_angle_gamma                106.811(11)
_cell_formula_units_Z            2
_cell_length_a                   8.8547(9)
_cell_length_b                   10.1535(10)
_cell_length_c                   17.8903(19)
_cell_measurement_temperature    120(2)
_cell_volume                     1533.2(3)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_meas      ?
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '120(2)K' was changed to
'120(2)' - the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7051474
A trefoil knot coordinated to two lithium ions : synthesis and structure
Dietrich-Buchecker Christiane; Sauvage Jean-Pierre; Hwang Neri Geum; New Journal of Chemistry 23 (1999) 911–914; doi:10.1039/a904476k

data_7051475
_publ_section_title
;
A trefoil knot coordinated to two lithium ions : synthesis and
structure
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              911
_journal_page_last               914
_journal_paper_doi               10.1039/a904476k
_journal_volume                  23
_journal_year                    1999
_chemical_formula_moiety         'C114 H102 Cu2 F12 N8 O14 P2'
_chemical_formula_sum            'C114 H102 Cu2 F12 N8 O14 P2'
_chemical_formula_weight         2225.14
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   29.084(9)
_cell_length_b                   14.692(4)
_cell_length_c                   11.795(1)
_cell_measurement_temperature    173
_cell_volume                     5040(3)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.47
_cod_original_sg_symbol_Hall     ' P 2 2ab'
_cod_database_code               7051475
; New Journal of Chemistry 23 (1999) 815–817; doi:10.1039/a904579a

data_7051476
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              815
_journal_page_last               817
_journal_paper_doi               10.1039/a904579a
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C51.5 H69 N4 Nb O2'
_chemical_formula_weight         869.02
_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                80.481(5)
_cell_angle_beta                 70.949(5)
_cell_angle_gamma                82.328(5)
_cell_formula_units_Z            2
_cell_length_a                   12.5569(10)
_cell_length_b                   13.0513(5)
_cell_length_c                   16.5008(5)
_cell_measurement_temperature    180(2)
_cell_volume                     2511.7(2)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.149
_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        'C51.50 H69 N4 Nb O2'
_cod_database_code               7051476
; New Journal of Chemistry 23 (1999) 815–817; doi:10.1039/a904579a

data_7051477
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              815
_journal_page_last               817
_journal_paper_doi               10.1039/a904579a
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C56 H84 N5 Nb O2'
_chemical_formula_weight         952.19
_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                 92.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.670(2)
_cell_length_b                   20.289(14)
_cell_length_c                   19.765(11)
_cell_measurement_temperature    293(2)
_cell_volume                     5477.6(49)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.155
_refine_ls_R_factor_obs          0.0479
_refine_ls_wR_factor_obs         0.1165
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7051477