LMucko/crystallography-open-database huggingface dataset:
New insights on the reaction of trialkyl phosphites with 2-phenyl-3-phenylimino-3H-indole N-oxide: an indolic nitrone. Crystal structures of 1-diethylphosphoryl-2-phenyl-3-phenylamino-1H-indole and 2-phenyl-4-phenylimino-4H-3,1-benzoxazine
Stefania Canestrari; Alexander Mar'in; Paolo Sgarabotto; Lara Righi; Lucedio Greci; J. Chem. Soc., Perkin Trans. 2  (2000) 833–838; doi:10.1039/a907601h

data_7203895
_publ_section_title
;
 New insights on the reaction of trialkyl phosphites with
 2-phenyl-3-phenylimino-3H-indole N-oxide: an indolic nitrone. Crystal
 structures of 1-diethylphosphoryl-2-phenyl-3-phenylamino-1H-indole and
 2-phenyl-4-phenylimino-4H-3,1-benzoxazine
;
_journal_issue                   4
_journal_name_full               'J. Chem. Soc., Perkin Trans. 2'
_journal_page_first              833
_journal_page_last               838
_journal_paper_doi               10.1039/a907601h
_journal_year                    2000
_chemical_compound_source        ?
_chemical_formula_sum            'C20 H14 N2 O'
_chemical_formula_weight         298.34
_chemical_name_systematic
;
N-2-Phenyl-3,1-Benzoxazine-4-Phenylimino
;
_space_group_IT_number           14
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00(0)
_cell_angle_beta                 93.0(1)
_cell_angle_gamma                90.0(0)
_cell_formula_units_Z            4.00
_cell_length_a                   10.627(2)
_cell_length_b                   4.667(2)
_cell_length_c                   30.968(3)
_cell_measurement_radiation      X
_cell_measurement_temperature    295
_cell_measurement_theta_max      32
_cell_measurement_theta_min      21
_cell_measurement_wavelength     1.54178
_cell_volume                     1533.8(7)
_diffrn_ambient_temperature      295
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         Cu
_diffrn_radiation_type           X
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_theta_max         70
_diffrn_reflns_theta_min         3
_exptl_absorpt_coefficient_mu    0.6408
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.2920
_exptl_crystal_description       ?
_exptl_crystal_F_000             624.0
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_ls_goodness_of_fit_ref   1.415
_refine_ls_number_parameters     264
_refine_ls_number_reflns         850
_refine_ls_R_factor_gt           0.045
_refine_ls_wR_factor_ref         0.047
_reflns_number_gt                850
_reflns_number_total             3340
_cod_data_source_file            a907601h.txt
_cod_data_source_block           (II)
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10
;
_cod_original_cell_volume        1533.8(8)
_cod_original_sg_symbol_H-M      ' P 21/c        '
_cod_original_formula_sum        'O1 N2 C20 H14 '
_cod_database_code               7203895
Magnetic and calorimetric studies on Ba3LnRu2O9 (Ln = Gd, Ho–Yb) with 6H-perovskite structure
Doi, Yoshihiro; Hinatsu, Yukio; Journal of Materials Chemistry 12 (2002) 1792–; doi:10.1039/b111504a

data_7204338
_publ_section_title
;
 Magnetic and calorimetric studies on Ba3LnRu2O9 (Ln = Gd, Ho--Yb) with
 6H-perovskite structure
;
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1792
_journal_paper_doi               10.1039/b111504a
_journal_volume                  12
_journal_year                    2002
_chemical_formula_sum            'Ba3 Gd O9 Ru2'
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   5.9096(2)
_cell_length_b                   5.90965
_cell_length_c                   14.6101(3)
_cell_volume                     441.879(17)
_pd_block_id
2001-12-19|PHASE_01|..creator_name..|..instr_name..
_pd_phase_name                   Ba3GdRu2O9
_cod_data_source_file            b111504a.txt
_cod_data_source_block           compound1
_cod_original_cell_volume        441.88(2)
_cod_database_code               7204338
Magnetic and calorimetric studies on Ba3LnRu2O9 (Ln = Gd, Ho–Yb) with 6H-perovskite structure
Doi, Yoshihiro; Hinatsu, Yukio; Journal of Materials Chemistry 12 (2002) 1792–; doi:10.1039/b111504a

data_7204339
_publ_section_title
;
 Magnetic and calorimetric studies on Ba3LnRu2O9 (Ln = Gd, Ho--Yb) with
 6H-perovskite structure
;
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1792
_journal_paper_doi               10.1039/b111504a
_journal_volume                  12
_journal_year                    2002
_chemical_formula_sum            'Ba3 Er O9 Ru2'
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_audit_creation_date             2001-12-19
_audit_creation_method           'Converted from *.lst using lst2cif'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   5.8763(2)
_cell_length_b                   5.87635
_cell_length_c                   14.4794(4)
_cell_volume                     433.005(19)
_pd_block_id
2001-12-19|PHASE_01|..creator_name..|..instr_name..
_pd_phase_name                   Ba3HoRu2O9
_cod_data_source_file            b111504a.txt
_cod_data_source_block           compound2
_cod_original_cell_volume        433.01(2)
_cod_database_code               7204339
Magnetic and calorimetric studies on Ba3LnRu2O9 (Ln = Gd, Ho–Yb) with 6H-perovskite structure
Doi, Yoshihiro; Hinatsu, Yukio; Journal of Materials Chemistry 12 (2002) 1792–; doi:10.1039/b111504a

data_7204340
_publ_section_title
;
 Magnetic and calorimetric studies on Ba3LnRu2O9 (Ln = Gd, Ho--Yb) with
 6H-perovskite structure
;
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1792
_journal_paper_doi               10.1039/b111504a
_journal_volume                  12
_journal_year                    2002
_chemical_formula_sum            'Ba3 Ho O9 Ru2'
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_audit_creation_date             2001-12-19
_audit_creation_method           'Converted from *.lst using lst2cif'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   5.8838(2)
_cell_length_b                   5.88380
_cell_length_c                   14.5064(5)
_cell_volume                     434.92(2)
_pd_block_id
2001-12-19|PHASE_01|..creator_name..|..instr_name..
_pd_phase_name                   Ba3HoRu2O9
_cod_data_source_file            b111504a.txt
_cod_data_source_block           compound3
_cod_original_cell_volume        434.92(3)
_cod_database_code               7204340
Magnetic and calorimetric studies on Ba3LnRu2O9 (Ln = Gd, Ho–Yb) with 6H-perovskite structure
Doi, Yoshihiro; Hinatsu, Yukio; Journal of Materials Chemistry 12 (2002) 1792–; doi:10.1039/b111504a

data_7204341
_publ_section_title
;
 Magnetic and calorimetric studies on Ba3LnRu2O9 (Ln = Gd, Ho--Yb) with
 6H-perovskite structure
;
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1792
_journal_paper_doi               10.1039/b111504a
_journal_volume                  12
_journal_year                    2002
_chemical_formula_sum            'Ba3 O9 Ru2 Tm'
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_audit_creation_date             2001-12-19
_audit_creation_method           'Converted from *.lst using lst2cif'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   5.8686(2)
_cell_length_b                   5.86862
_cell_length_c                   14.4537(4)
_cell_volume                     431.102(19)
_pd_block_id
2001-12-19|PHASE_01|..creator_name..|..instr_name..
_pd_phase_name                   Ba3TmRu2O9
_cod_data_source_file            b111504a.txt
_cod_data_source_block           compound4
_cod_original_cell_volume        431.10(3)
_cod_database_code               7204341
Magnetic and calorimetric studies on Ba3LnRu2O9 (Ln = Gd, Ho–Yb) with 6H-perovskite structure
Doi, Yoshihiro; Hinatsu, Yukio; Journal of Materials Chemistry 12 (2002) 1792–; doi:10.1039/b111504a

data_7204342
_publ_section_title
;
 Magnetic and calorimetric studies on Ba3LnRu2O9 (Ln = Gd, Ho--Yb) with
 6H-perovskite structure
;
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1792
_journal_paper_doi               10.1039/b111504a
_journal_volume                  12
_journal_year                    2002
_chemical_formula_sum            'Ba3 O9 Ru2 Yb'
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_audit_creation_date             2001-12-19
_audit_creation_method           'Converted from *.lst using lst2cif'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   5.8616(2)
_cell_length_b                   5.86161
_cell_length_c                   14.4321(4)
_cell_volume                     429.431(19)
_pd_block_id
2001-12-19|PHASE_01|..creator_name..|..instr_name..
_pd_phase_name                   Ba3YbRu2O9
_cod_data_source_file            b111504a.txt
_cod_data_source_block           compound5
_cod_original_cell_volume        429.43(2)
_cod_database_code               7204342
Variable temperature structural study of bismuth lead vanadate, BiPb2VO6
Evans, Ivana Radosavljevic; Evans, John S. O.; Howard, Judith A. K.; Journal of Materials Chemistry 12 (2002) 2648–; doi:10.1039/b202648a

data_7204405
_publ_section_title
;
 Variable temperature structural study of bismuth lead vanadate,
 BiPb2VO6
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2648
_journal_paper_doi               10.1039/b202648a
_journal_volume                  12
_journal_year                    2002
_chemical_formula_structural     'Bi4 O24 Pb8 V4'
_chemical_formula_sum            'Bi O6 Pb2 V'
_chemical_name_common            'Bismuth Lead Vanadate'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2n 2a'
_space_group_name_H-M_alt        'P m c n'
_space_group_crystal_system      orthorhombic
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.03828(1)
_cell_length_b                   9.44267(2)
_cell_length_c                   12.07438(3)
_cell_volume                     688.451(3)
_cod_data_source_file            b202648a.txt
_cod_data_source_block           comb_final_2_cif
_cod_original_sg_symbol_H-M      Pmcn
_cod_original_formula_sum        BiPb2VO6
_cod_database_code               7204405
Variable temperature structural study of bismuth lead vanadate, BiPb2VO6
Evans, Ivana Radosavljevic; Evans, John S. O.; Howard, Judith A. K.; Journal of Materials Chemistry 12 (2002) 2648–; doi:10.1039/b202648a

data_7204406
_publ_section_title
;
 Variable temperature structural study of bismuth lead vanadate,
 BiPb2VO6
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2648
_journal_paper_doi               10.1039/b202648a
_journal_volume                  12
_journal_year                    2002
_chemical_formula_structural     'Bi4 O24 Pb8 V4'
_chemical_formula_sum            'Bi O6 Pb2 V'
_chemical_name_common            'Bismuth Lead Vanadate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.25503(4)
_cell_angle_gamma                90
_cell_length_a                   7.71529(1)
_cell_length_b                   5.84864(1)
_cell_length_c                   29.08203(3)
_cell_volume                     1308.679(3)
_cod_data_source_file            b202648a.txt
_cod_data_source_block           comb_0003_cif
_cod_original_sg_symbol_H-M      Pn
_cod_original_formula_sum        BiPb2VO6
_cod_database_code               7204406
Preparation and Crystal Structure of Tetrakis(mu-1,8-naphthyridine)dimolybdenum(II) Tetrafluoroborate.
Dossing, Anders; Larsen, Sine; van Lelieveld, Alexander; Bruun, Rikke Mattsson; Acta Chemica Scandinavica 53 (1999) 230–234; doi:

data_1518749
_publ_section_title
;
 Preparation and Crystal Structure of
 Tetrakis(mu-1,8-naphthyridine)dimolybdenum(II) Tetrafluoroborate.
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              230
_journal_page_last               234
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'C42 H39 B4 F16 Mo2 N13'
_chemical_formula_weight         1264.98
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.551(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6494(16)
_cell_length_b                   11.852(2)
_cell_length_c                   18.574(2)
_cell_volume                     2503.2(6)
_diffrn_ambient_temperature      122.4
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    5.064
_exptl_crystal_density_diffrn    1.678
_refine_ls_number_reflns         5952
_refine_ls_R_factor_gt           0.0774
_refine_ls_wR_factor_gt          0.1927
_cod_data_source_file            Acta-Chem-Scand-1999-53-230-234.cif
_cod_data_source_block           C42H39
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1518749
?-Bi2Sn2O7 ? a 176 atom crystal structure from powder diffraction data
Evans, Ivana Radosavljevic; Howard, Judith A. K.; Evans, John S. O.; Journal of Materials Chemistry 13 (2003) 2098–; doi:10.1039/b305211g

data_7204681
_publ_section_title
;
 ?-Bi2Sn2O7 ? a 176 atom crystal structure from powder diffraction data
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2098
_journal_paper_doi               10.1039/b305211g
_journal_volume                  13
_journal_year                    2003
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 89.962(4)
_cell_angle_gamma                90
_cell_length_a                   15.0502(6)
_cell_length_b                   15.0545(6)
_cell_length_c                   21.5114(4)
_cell_volume                     4873.9(3)
_refine_ls_extinction_method     None
_cod_data_source_file            b305211g.txt
_cod_data_source_block           CRYSTALS_cif
_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 1 c 1 '
_cod_database_code               7204681
Synthesis and characterization of the new Ln2FeMoO7 (Ln = Y, Dy, Ho) compounds
Veith, Gabriel M.; Lobanov, Maxim V.; Emge, Thomas J.; Greenblatt, Martha; Croft, Mark; Stowasser, Frank; Hadermann, Joke; Tendeloo, Gustaaf Van; Journal of Materials Chemistry 14 (2004) 1623–; doi:10.1039/b315028c

data_7204787
_publ_section_title
;
 Synthesis and characterization of the new Ln2FeMoO7 (Ln = Y, Dy, Ho)
 compounds
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1623
_journal_paper_doi               10.1039/b315028c
_journal_volume                  14
_journal_year                    2004
_chemical_formula_sum            'Fe Mo O7 Y2'
_chemical_formula_weight         441.59
_chemical_name_common            'Yttrium Iron Molybdenum Oxide'
_chemical_name_systematic        'Yttrium Iron Molybdenum Oxide'
_space_group_IT_number           15
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2004-02-25
_audit_creation_method           'Converted from Rietan *.lst using lst2cif'
_cell_angle_alpha                90.000
_cell_angle_beta                 100.662(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   12.8276(7)
_cell_length_b                   7.4062(4)
_cell_length_c                   11.4938(3)
_cell_volume                     1073.10(9)
_computing_structure_refinement  'Rietan (Izumi, 2000)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'scintialltion counter'
_diffrn_detector_type            Bruker
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_monochromator  'secondary graphite'
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'conventional X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              Bruker
_exptl_crystal_density_diffrn    5.46
_pd_meas_2theta_range_inc        0.020
_pd_meas_2theta_range_max        110.000
_pd_meas_2theta_range_min        20.000
_pd_meas_number_of_points        4501
_pd_meas_scan_method             step
_pd_proc_ls_background_function  'Chebyschev 12-term'
_pd_proc_ls_pref_orient_corr
;
March-Dollase
;
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0901
_pd_proc_ls_prof_wR_factor       0.1379
_refine_ls_goodness_of_fit_all   1.77
_cod_data_source_file            b315028c.txt
_cod_data_source_block           y2femoo7
_cod_original_cell_volume        1073.1(1)
_cod_original_sg_symbol_Hall     -C_2yc
_cod_original_formula_sum        'Y2 Fe1 Mo1 O7'
_cod_database_code               7204787
Synthesis and characterization of the new Ln2FeMoO7 (Ln = Y, Dy, Ho) compounds
Veith, Gabriel M.; Lobanov, Maxim V.; Emge, Thomas J.; Greenblatt, Martha; Croft, Mark; Stowasser, Frank; Hadermann, Joke; Tendeloo, Gustaaf Van; Journal of Materials Chemistry 14 (2004) 1623–; doi:10.1039/b315028c

data_7204788
_publ_section_title
;
 Synthesis and characterization of the new Ln2FeMoO7 (Ln = Y, Dy, Ho)
 compounds
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1623
_journal_paper_doi               10.1039/b315028c
_journal_volume                  14
_journal_year                    2004
_chemical_formula_sum            'Fe Ho2 Mo O7'
_chemical_formula_weight         593.64
_chemical_name_common            'Holmium Iron Molybdenum Oxide'
_chemical_name_systematic        'Holmium Iron Molybdenum Oxide'
_space_group_IT_number           148
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_date             2004-02-25
_audit_creation_method           'Converted from Rietan *.lst using lst2cif'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            6
_cell_length_a                   7.4117(2)
_cell_length_b                   7.4117
_cell_length_c                   16.9197(6)
_cell_volume                     804.93(4)
_computing_structure_refinement  'Rietan (Izumi, 2000)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'scintialltion counter'
_diffrn_detector_type            Bruker
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_monochromator  'secondary graphite'
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'conventional X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              Bruker
_exptl_crystal_density_diffrn    7.35
_pd_meas_2theta_range_inc        0.020
_pd_meas_2theta_range_max        113.000
_pd_meas_2theta_range_min        15.000
_pd_meas_number_of_points        4901
_pd_meas_scan_method             step
_pd_proc_ls_background_function  'Chebyschev 12-term'
_pd_proc_ls_pref_orient_corr
;
March-Dollase
;
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.1218
_pd_proc_ls_prof_wR_factor       0.1642
_refine_ls_goodness_of_fit_all   1.31
_cod_data_source_file            b315028c.txt
_cod_data_source_block           ho2femoo7
_cod_original_cell_volume        804.93(7)
_cod_original_sg_symbol_Hall     -R_3
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Ho2 Fe1 Mo1 O7'
_cod_database_code               7204788