LMucko/crystallography-open-database huggingface dataset:
Rigid bis-zinc(II) salphen building blocks for the formation of template-assisted bidentate ligands and their application in catalysis.
Kuil, Mark; Goudriaan, P. Elsbeth; Kleij, Arjan W.; Tooke, Duncan M.; Spek, Anthony L.; van Leeuwen, Piet W. N. M.; Reek, Joost N. H.; Dalton transactions (Cambridge, England : 2003)  (2007) 2311–2320; doi:10.1039/b702375h

data_7005454
_publ_section_title
;
 Rigid bis-zinc(II) salphen building blocks for the formation of
 template-assisted bidentate ligands and their application in
 catalysis.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2311
_journal_page_last               2320
_journal_paper_doi               10.1039/b702375h
_journal_year                    2007
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C101 H117 Cl N6 O4 P2 Pd Zn2'
_chemical_formula_sum            'C101 H117 Cl N6 O4 P2 Pd Zn2'
_chemical_formula_weight         1813.60
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   ' ?'
_atom_sites_solution_primary     ' ?'
_atom_sites_solution_secondary   ' ?'
_cell_angle_alpha                90
_cell_angle_beta                 97.312(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.6639(10)
_cell_length_b                   12.4434(10)
_cell_length_c                   25.3741(10)
_cell_measurement_temperature    150
_cell_volume                     10229.4(10)
_computing_publication_material  'PLATON (Spek, 2003)'
_diffrn_ambient_temperature      150
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_reduction_process
;
;
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_type   ' ?'
_exptl_crystal_colour            ' ?'
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' ?'
_exptl_crystal_F_000             3800
_refine_ls_extinction_method     ' ?'
_refine_ls_hydrogen_treatment    ' ?'
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      ?
_cod_data_source_file            b702375h_(ESI).txt
_cod_data_source_block           s3235a
_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               7005454
Solid‒gas reactions between 1,3-dimethylbarbituric acid and amines. A structural and spectroscopic study
Braga, Dario; Cadoni, Marcella; Grepioni, Fabrizia; Maini, Lucia; van de Streek, Jacco; New Journal of Chemistry 31 (2007) 1935–; doi:10.1039/b704772j

data_7052197
_publ_section_title
;
 Solid--gas reactions between 1,3-dimethylbarbituric acid and amines. A
 structural and spectroscopic study
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1935
_journal_paper_doi               10.1039/b704772j
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         'C6 H7 N2 O3 1-, C H6 N 1+'
_chemical_formula_structural     '(C6 H7 N2 O3) (C N H6)'
_chemical_formula_sum            'C7 H13 N3 O3'
_chemical_formula_weight         187.2
_chemical_name_systematic        '1,3-dimethylbarbiturate methylammonium'
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.6845(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.42266(14)
_cell_length_b                   6.972150(61)
_cell_length_c                   8.06305(13)
_cell_measurement_temperature    298
_cell_volume                     468.066(12)
_computing_cell_refinement       'TOPAS (Coelho, 2006)'
_computing_data_collection       'local program'
_computing_structure_refinement  TOPAS
_computing_structure_solution    'DASH (David <i>et al.</i>, 2006)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Panalytical X\'Pert PRO'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54060
_exptl_absorpt_coefficient_mu    0.884
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             200
_refine_ls_goodness_of_fit_all   1.23
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     78
_refine_ls_number_restraints     67
_refine_ls_shift/su_max          0.00
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            b704772j.txt
_cod_data_source_block           2
_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'
_cod_database_code               7052197
Synthesis of bitriazolyl nucleosides and unexpectedly different reactivity of azidotriazole nucleoside isomers in the Huisgen reaction.
Xia, Yi; Li, Wei; Qu, Fanqi; Fan, Zhijin; Liu, Xiufeng; Berro, Charles; Rauzy, Evelyne; Peng, Ling; Organic & biomolecular chemistry 5 (2007) 1695–1701; doi:10.1039/b703420b

data_7151112
_publ_section_title
;
 Synthesis of bitriazolyl nucleosides and unexpectedly different
 reactivity of azidotriazole nucleoside isomers in the Huisgen
 reaction.
;
_journal_issue                   11
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1695
_journal_page_last               1701
_journal_paper_doi               10.1039/b703420b
_journal_volume                  5
_journal_year                    2007
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.528(3)
_cell_angle_gamma                90.00
_cell_length_a                   11.8185(4)
_cell_length_b                   11.0156(4)
_cell_length_c                   18.8659(8)
_cell_volume                     2444.69(16)
_cod_data_source_file            b703420b.txt
_cod_data_source_block           2a
_cod_original_cell_volume        2444.69
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7151112
Crystal structures of quinacridones
Paulus, Erich F.; Leusen, Frank J. J.; Schmidt, Martin U.; CrystEngComm 9 (2007) 131–; doi:10.1039/b613059c

data_7202511
_publ_section_title
;
 Crystal structures of quinacridones
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              131
_journal_paper_doi               10.1039/b613059c
_journal_volume                  9
_journal_year                    2007
_chemical_compound_source
'Industrial, different phase than CCDC QNACRD03'
_chemical_formula_sum            'C20 H12 N2 O2'
_chemical_formula_weight         312.32
_chemical_melting_point_gt       600
_chemical_name_common            5,12-dihydro-quino(2,3-b)acridine-7,14-dione
_chemical_name_systematic        5,12-dihydro-quino[2,3-b]acridine-7,14-dione
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2006-11-15T11:42
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2006-11-15T11:42 Initial CIF as created by GSAS2CIF
;
_cell_angle_alpha                100.68(8)
_cell_angle_beta                 94.40(6)
_cell_angle_gamma                102.11(5)
_cell_formula_units_Z            1
_cell_length_a                   3.8017(15)
_cell_length_b                   6.6115(32)
_cell_length_c                   14.485(6)
_cell_volume                     347.3(3)
_computing_structure_refinement  GSAS
_pd_block_id
2006-11-15T11:42|CHINACRIDON|Christian_Buchsbaum|inhouse
_pd_char_particle_morphology     powder
_pd_phase_name                   \a^I^-phase
_refine_ls_goodness_of_fit_all   4.18
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_restraints     47
_refine_ls_shift/su_max          0.85
_refine_ls_shift/su_mean         0.24
_cod_data_source_file            b613059c.txt
_cod_data_source_block           CHINACRIDON_publ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (33
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (67 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '> 600' was changed to
'600' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        346.67(11)
_cod_database_code               7202511
The structure of superconducting RbOs2O6 between 2 K and 300 K
Galati, Rosa; Hughes, Robert W.; Knee, Christopher S.; Henry, Paul F.; Weller, Mark T.; Journal of Materials Chemistry 17 (2007) 160–; doi:10.1039/b613083f

data_7202514
_publ_section_title
;
 The structure of superconducting RbOs2O6 between 2 K and 300 K
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              160
_journal_paper_doi               10.1039/b613083f
_journal_volume                  17
_journal_year                    2007
_chemical_formula_sum            'O6 Os2 Rb'
_chemical_formula_weight         561.86
_chemical_name_common            'from C:/Gsas/Bob/pyro/Osmates/D2B/2K/2K.EXP'
_chemical_name_systematic        ' ?'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_audit_creation_date             2006-10-10T14:24
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2006-10-10T14:24 Initial CIF as created by GSAS2CIF
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   10.10786(5)
_cell_length_b                   10.10786
_cell_length_c                   10.10786
_cell_measurement_temperature    2
_cell_volume                     1032.708(5)
_computing_structure_refinement  GSAS
_pd_block_id                     2006-10-10T14:24|FULL|2K|ILL_D2B
_pd_char_colour                  Black
_pd_phase_name                   'from C:/Gsas/Bob/pyro/Osmates/D2B/2K/2K.EXP'
_pd_prep_conditions
;Heated at 100K/hour to 873.
Held for 14 hours. Furnace cooled.
;
_pd_prep_temperature             873
_refine_ls_goodness_of_fit_all   1.00
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            b613083f.txt
_cod_data_source_block           FULL_publ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (63
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (51 time).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1032.708(14)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               7202514
The structure of superconducting RbOs2O6 between 2 K and 300 K
Galati, Rosa; Hughes, Robert W.; Knee, Christopher S.; Henry, Paul F.; Weller, Mark T.; Journal of Materials Chemistry 17 (2007) 160–; doi:10.1039/b613083f

data_7202515
_publ_section_title
;
 The structure of superconducting RbOs2O6 between 2 K and 300 K
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              160
_journal_paper_doi               10.1039/b613083f
_journal_volume                  17
_journal_year                    2007
_chemical_formula_sum            'O6 Os2 Rb'
_chemical_formula_weight         561.86
_chemical_name_common            '300K Fd3M'
_chemical_name_systematic        ' ?'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_audit_creation_date             2006-10-10T17:37
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-10-10T17:37 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   10.11393(5)
_cell_length_b                   10.11393
_cell_length_c                   10.11393
_cell_measurement_temperature    300
_cell_volume                     1034.570(5)
_computing_structure_refinement  GSAS
_pd_block_id                     2006-10-10T17:37|FULL_ANI|RW_Hughes|D2B
_pd_char_colour                  black
_pd_phase_name                   '300K Fd3M'
_pd_prep_conditions
;Heated at 100K/hour to 873.
Held for 14 hours. Furnace cooled.
;
_pd_prep_temperature             873
_refine_ls_goodness_of_fit_all   1.09
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            b613083f.txt
_cod_data_source_block           FULL_ANI_publ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (63
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (51 time).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1034.569(17)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               7202515
Crystal structure and electrical characterisation of Bi2NbO5F: an Aurivillius oxide fluoride
McCabe, E. E.; Jones, I. P.; Zhang, D.; Hyatt, N. C.; Greaves, C.; Journal of Materials Chemistry 17 (2007) 1193–; doi:10.1039/b613970a

data_7202527
_publ_section_title
;
 Crystal structure and electrical characterisation of Bi2NbO5F: an
 Aurivillius oxide fluoride
;
_journal_issue                   12
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1193
_journal_paper_doi               10.1039/b613970a
_journal_volume                  17
_journal_year                    2007
_chemical_formula_sum            'Bi2 Nb O6'
_chemical_formula_weight         606.86
_chemical_name_systematic        Bi2NbO5F
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.4280(19)
_cell_length_b                   5.4261(18)
_cell_length_c                   16.6564(17)
_cell_measurement_temperature    295
_cell_volume                     490.6(2)
_pd_block_id                     2006-11-24T08:49|PBCA-295K-O2_phase1|emma||
_pd_char_particle_morphology     powder
_pd_phase_name                   Bi2NbO5F-Pbca
_cod_data_source_file            b613970a1.txt
_cod_data_source_block           PBCA-295K-O2_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (28
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (59 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        490.58(24)
_cod_original_sg_symbol_Hall     Pbca
_cod_database_code               7202527
Crystal structure and electrical characterisation of Bi2NbO5F: an Aurivillius oxide fluoride
McCabe, E. E.; Jones, I. P.; Zhang, D.; Hyatt, N. C.; Greaves, C.; Journal of Materials Chemistry 17 (2007) 1193–; doi:10.1039/b613970a

data_7202528
_publ_section_title
;
 Crystal structure and electrical characterisation of Bi2NbO5F: an
 Aurivillius oxide fluoride
;
_journal_issue                   12
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1193
_journal_paper_doi               10.1039/b613970a
_journal_volume                  17
_journal_year                    2007
_chemical_formula_sum            'Bi O1.5'
_chemical_formula_weight         232.98
_chemical_name_systematic        Bi2O3
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.6059(22)
_cell_length_b                   5.6059
_cell_length_c                   5.6059
_cell_measurement_temperature    295
_cell_volume                     176.17(7)
_pd_block_id                     2006-11-24T08:49|PBCA-295K-O2_phase2|emma||
_pd_char_particle_morphology     powder
_pd_phase_name                   Bi2O3-battle
_cod_data_source_file            b613970a1.txt
_cod_data_source_block           PBCA-295K-O2_phase_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (373
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (104 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        176.17(10)
_cod_original_sg_symbol_Hall     Fm3m
_cod_original_formula_sum        'Bi O1.50'
_cod_database_code               7202528
Crystal structure and electrical characterisation of Bi2NbO5F: an Aurivillius oxide fluoride
McCabe, E. E.; Jones, I. P.; Zhang, D.; Hyatt, N. C.; Greaves, C.; Journal of Materials Chemistry 17 (2007) 1193–; doi:10.1039/b613970a

data_7202529
_publ_section_title
;
 Crystal structure and electrical characterisation of Bi2NbO5F: an
 Aurivillius oxide fluoride
;
_journal_issue                   12
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1193
_journal_paper_doi               10.1039/b613970a
_journal_volume                  17
_journal_year                    2007
_chemical_formula_sum            'Bi F3'
_chemical_formula_weight         265.97
_chemical_name_systematic        BiF3
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.7853(23)
_cell_length_b                   5.7853
_cell_length_c                   5.7853
_cell_measurement_temperature    295
_cell_volume                     193.63(8)
_pd_block_id                     2006-11-24T08:49|PBCA-295K-O2_phase3|emma||
_pd_char_particle_morphology     powder
_pd_phase_name                   BiF3
_cod_data_source_file            b613970a1.txt
_cod_data_source_block           PBCA-295K-O2_phase_3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (34
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (54 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        193.63(11)
_cod_original_sg_symbol_Hall     Fm-3m
_cod_database_code               7202529