LMucko/crystallography-open-database huggingface dataset:
Antifluorite-Type Lithium Chromium Oxide Nitrides: Synthesis, Structure, Order, and Electrochemical Properties
Jordi Cabana; Christopher D. Ling; Judith Oró-Solé; Damien Gautier; Gerard Tobías; Stefan Adams; Enric Canadell; M. Rosa Palacín; Inorganic Chemistry 43 (2004) 7050–7060; doi:10.1021/ic049138z

data_4311892
_publ_section_title
;
 Antifluorite-Type Lithium Chromium Oxide Nitrides: Synthesis, Structure,
 Order, and Electrochemical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7050
_journal_page_last               7060
_journal_paper_doi               10.1021/ic049138z
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'Cr2 Li14 N8 O'
_chemical_name_systematic        ' ?'
_space_group_IT_number           147
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            1
_cell_length_a                   5.833576(4)
_cell_length_b                   5.833576(4)
_cell_length_c                   8.283003(2)
_cell_volume                     244.1115(2)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     2.41782
_diffrn_source                   'nuclear reactor'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.10007
_pd_meas_2theta_range_max        154.21970
_pd_meas_2theta_range_min        0.71680
_pd_meas_number_of_points        1536
_pd_proc_2theta_range_inc        0.1001
_pd_proc_2theta_range_max        154.0152
_pd_proc_2theta_range_min        0.5123
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.7901
_pd_proc_ls_prof_wR_expected     2.3338
_pd_proc_ls_prof_wR_factor       4.2104
_pd_proc_wavelength              2.417820
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     35
_refine_ls_number_reflns         98
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.1191
_cod_data_source_file            ic049138zsi20040701_074426_1.cif
_cod_data_source_block           Li14Cr2N8O
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        244.11(3)
_cod_original_formula_sum        'Li14 Cr2 N8 O'
_cod_database_code               4311892
_pd_proc_ls_prof_cr_factor       9.1310
_pd_proc_ls_prof_cwr_factor      9.4380
_pd_proc_ls_prof_chi2            16.3546
_pd_proc_ls_prof_echi2           17.8212
Antifluorite-Type Lithium Chromium Oxide Nitrides: Synthesis, Structure, Order, and Electrochemical Properties
Jordi Cabana; Christopher D. Ling; Judith Oró-Solé; Damien Gautier; Gerard Tobías; Stefan Adams; Enric Canadell; M. Rosa Palacín; Inorganic Chemistry 43 (2004) 7050–7060; doi:10.1021/ic049138z

data_4311893
_publ_section_title
;
 Antifluorite-Type Lithium Chromium Oxide Nitrides: Synthesis, Structure,
 Order, and Electrochemical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7050
_journal_page_last               7060
_journal_paper_doi               10.1021/ic049138z
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'Li3 N'
_chemical_name_systematic        ' ?'
_space_group_IT_number           191
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.000
_cell_formula_units_Z            1
_cell_length_a                   3.67679(3)
_cell_length_b                   3.67679(3)
_cell_length_c                   3.88047(3)
_cell_volume                     45.4310(6)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     2.41782
_diffrn_source                   'nuclear reactor'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.10007
_pd_meas_2theta_range_max        154.21970
_pd_meas_2theta_range_min        0.71680
_pd_meas_number_of_points        0
_pd_proc_2theta_range_inc        0.1001
_pd_proc_2theta_range_max        154.0152
_pd_proc_2theta_range_min        0.5123
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.7901
_pd_proc_ls_prof_wR_expected     2.3338
_pd_proc_ls_prof_wR_factor       4.2104
_pd_proc_wavelength              2.417820
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     35
_refine_ls_number_reflns         12
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            10.1581
_cod_data_source_file            ic049138zsi20040701_074426_2.cif
_cod_data_source_block           -LI3N-[P6/MMM]
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_cell_volume        45.431(14)
_cod_database_code               4311893
_pd_proc_ls_prof_cr_factor       9.1310
_pd_proc_ls_prof_cwr_factor      9.4380
_pd_proc_ls_prof_chi2            16.3546
_pd_proc_ls_prof_echi2           17.8212
Antifluorite-Type Lithium Chromium Oxide Nitrides: Synthesis, Structure, Order, and Electrochemical Properties
Jordi Cabana; Christopher D. Ling; Judith Oró-Solé; Damien Gautier; Gerard Tobías; Stefan Adams; Enric Canadell; M. Rosa Palacín; Inorganic Chemistry 43 (2004) 7050–7060; doi:10.1021/ic049138z

data_4311894
_publ_section_title
;
 Antifluorite-Type Lithium Chromium Oxide Nitrides: Synthesis, Structure,
 Order, and Electrochemical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7050
_journal_page_last               7060
_journal_paper_doi               10.1021/ic049138z
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'Cr2 N'
_chemical_name_systematic        ' ?'
_space_group_IT_number           162
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3 2'
_symmetry_space_group_name_H-M   'P -3 1 m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.000
_cell_formula_units_Z            3
_cell_length_a                   4.81103(4)
_cell_length_b                   4.81103(4)
_cell_length_c                   4.47738(5)
_cell_volume                     89.7492(15)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     2.41782
_diffrn_source                   'nuclear reactor'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.10007
_pd_meas_2theta_range_max        154.21970
_pd_meas_2theta_range_min        0.71680
_pd_meas_number_of_points        0
_pd_proc_2theta_range_inc        0.1001
_pd_proc_2theta_range_max        154.0152
_pd_proc_2theta_range_min        0.5123
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.7901
_pd_proc_ls_prof_wR_expected     2.3338
_pd_proc_ls_prof_wR_factor       4.2104
_pd_proc_wavelength              2.417820
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     35
_refine_ls_number_reflns         24
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            16.4675
_cod_data_source_file            ic049138zsi20040701_074426_3.cif
_cod_data_source_block           -Cr2N-
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        89.75(6)
_cod_database_code               4311894
_pd_proc_ls_prof_cr_factor       9.1310
_pd_proc_ls_prof_cwr_factor      9.4380
_pd_proc_ls_prof_chi2            16.3546
_pd_proc_ls_prof_echi2           17.8212
Antifluorite-Type Lithium Chromium Oxide Nitrides: Synthesis, Structure, Order, and Electrochemical Properties
Jordi Cabana; Christopher D. Ling; Judith Oró-Solé; Damien Gautier; Gerard Tobías; Stefan Adams; Enric Canadell; M. Rosa Palacín; Inorganic Chemistry 43 (2004) 7050–7060; doi:10.1021/ic049138z

data_4311895
_publ_section_title
;
 Antifluorite-Type Lithium Chromium Oxide Nitrides: Synthesis, Structure,
 Order, and Electrochemical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7050
_journal_page_last               7060
_journal_paper_doi               10.1021/ic049138z
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'Li2 O'
_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                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   4.627(3)
_cell_length_b                   4.627(3)
_cell_length_c                   4.627(3)
_cell_volume                     99.06(11)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     2.41782
_diffrn_source                   'nuclear reactor'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.10007
_pd_meas_2theta_range_max        154.21970
_pd_meas_2theta_range_min        0.71680
_pd_meas_number_of_points        0
_pd_proc_2theta_range_inc        0.1001
_pd_proc_2theta_range_max        154.0152
_pd_proc_2theta_range_min        0.5123
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.7901
_pd_proc_ls_prof_wR_expected     2.3338
_pd_proc_ls_prof_wR_factor       4.2104
_pd_proc_wavelength              2.417820
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     35
_refine_ls_number_reflns         5
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            22.4827
_cod_data_source_file            ic049138zsi20040701_074426_4.cif
_cod_data_source_block           -Li2O-
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        99.08(9)
_cod_database_code               4311895
_pd_proc_ls_prof_cr_factor       9.1310
_pd_proc_ls_prof_cwr_factor      9.4380
_pd_proc_ls_prof_chi2            16.3546
_pd_proc_ls_prof_echi2           17.8212
Anion Ordering and Defect Structure in Ruddlesden-Popper Strontium Niobium Oxynitrides
Gerard Tobías; Daniel Beltrán-Porter; Oleg I. Lebedev; Gustaaf Van Tendeloo; Juan Rodríguez-Carvajal; Amparo Fuertes; Inorganic Chemistry 43 (2004) 8010–8017; doi:10.1021/ic049236k

data_4312174
_publ_section_title
;
 Anion Ordering and Defect Structure in Ruddlesden-Popper Strontium
 Niobium Oxynitrides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8010
_journal_page_last               8017
_journal_paper_doi               10.1021/ic049236k
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'N0.36 Nb O3.64 Sr2'
_chemical_name_systematic        ' ?'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   4.05062(7)
_cell_length_b                   4.05062(7)
_cell_length_c                   12.5936(3)
_cell_volume                     206.630(7)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.22530
_diffrn_source                   'nuclear reactor'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05000
_pd_meas_2theta_range_max        125.45000
_pd_meas_2theta_range_min        0.00000
_pd_meas_number_of_points        2510
_pd_proc_2theta_range_inc        0.0500
_pd_proc_2theta_range_max        125.4174
_pd_proc_2theta_range_min        -0.0326
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        3.8488
_pd_proc_ls_prof_wR_expected     7.4828
_pd_proc_ls_prof_wR_factor       5.0236
_pd_proc_wavelength              1.225300
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     24
_refine_ls_number_reflns         133
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.3078
_cod_data_source_file            ic049236ksi20040611_081122_1.cif
_cod_data_source_block           SRNBNO
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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               4312174
_pd_proc_ls_prof_cr_factor       14.1079
_pd_proc_ls_prof_cwr_factor      12.4590
_pd_proc_ls_prof_chi2            2.7723
_pd_proc_ls_prof_echi2           2.7723
Anion Ordering and Defect Structure in Ruddlesden-Popper Strontium Niobium Oxynitrides
Gerard Tobías; Daniel Beltrán-Porter; Oleg I. Lebedev; Gustaaf Van Tendeloo; Juan Rodríguez-Carvajal; Amparo Fuertes; Inorganic Chemistry 43 (2004) 8010–8017; doi:10.1021/ic049236k

data_4312175
_publ_section_title
;
 Anion Ordering and Defect Structure in Ruddlesden-Popper Strontium
 Niobium Oxynitrides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8010
_journal_page_last               8017
_journal_paper_doi               10.1021/ic049236k
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'N0.33 Nb O0.66 Sr'
_chemical_name_systematic        ' ?'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            1
_cell_length_a                   4.0518(5)
_cell_length_b                   4.0518(5)
_cell_length_c                   4.0518(5)
_cell_volume                     66.519(14)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.22530
_diffrn_source                   'nuclear reactor'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05000
_pd_meas_2theta_range_max        125.45000
_pd_meas_2theta_range_min        0.00000
_pd_meas_number_of_points        0
_pd_proc_2theta_range_inc        0.0500
_pd_proc_2theta_range_max        125.4174
_pd_proc_2theta_range_min        -0.0326
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        3.8488
_pd_proc_ls_prof_wR_expected     7.4828
_pd_proc_ls_prof_wR_factor       5.0236
_pd_proc_wavelength              1.225300
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     24
_refine_ls_number_reflns         44
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            8.9156
_cod_data_source_file            ic049236ksi20040611_081122_2.cif
_cod_data_source_block           SRNBNOP
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        66.521(13)
_cod_database_code               4312175
_pd_proc_ls_prof_cr_factor       14.1079
_pd_proc_ls_prof_cwr_factor      12.4590
_pd_proc_ls_prof_chi2            2.7723
_pd_proc_ls_prof_echi2           2.7723
General principles driving the chemical reactivity of titanium(IV) alkoxides
Frédérique Biechel; Julien Dubuc; Marc Henry; New J. Chem. 28 (2004) 764–769; doi:10.1039/b312486j

data_7052507
_publ_section_title
;
 General principles driving the chemical reactivity of titanium(IV)
 alkoxides
;
_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              764
_journal_page_last               769
_journal_paper_doi               10.1039/b312486j
_journal_volume                  28
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_structural     '[Ti{OC6H4(Pri)2}4]'
_chemical_formula_sum            'C192 H272 O16 Ti4'
_chemical_name_systematic
tetrakis(2,6-Di-isopropylphenolato)-titanium(iv)
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_audit_creation_date             2001-07-26
_audit_creation_method           'Created by WinPacha v3.5'
_cell_angle_alpha                90.00000
_cell_angle_beta                 75.48000
_cell_angle_gamma                90.00000
_cell_length_a                   20.81100
_cell_length_b                   11.06800
_cell_length_c                   19.79700
_cell_volume                     4414.320
_cod_data_source_file            b312486j.txt
_cod_data_source_block           DOFWOK
_cod_original_sg_symbol_H-M      'I 12/a 1'
_cod_original_formula_sum        'H272 C192 O16 Ti4'
_cod_struct_determination_method theoretical
_cod_database_code               7052507
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_7203894
_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            'C24 H25 N2 O3 P'
_chemical_formula_weight         420.45
_chemical_name_systematic
;
1-Diethylphosphnyl-2-Phenyl-3-Phenylamino Indole
;
_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                 106.9(1)
_cell_angle_gamma                90.0(0)
_cell_formula_units_Z            4.00
_cell_length_a                   12.437(3)
_cell_length_b                   9.569(2)
_cell_length_c                   19.543(4)
_cell_measurement_radiation      X
_cell_measurement_reflns_used    35
_cell_measurement_temperature    295
_cell_measurement_theta_max      41
_cell_measurement_theta_min      24
_cell_measurement_wavelength     1.54178
_cell_volume                     2225.4(15)
_diffrn_ambient_temperature      295
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         Cu
_diffrn_radiation_type           X
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    1.3143
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.2549
_exptl_crystal_description       ?
_exptl_crystal_F_000             888.0
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_ls_number_parameters     371
_refine_ls_number_reflns         2070
_refine_ls_restrained_S_all      0.339
_refine_ls_R_factor_gt           0.044
_refine_ls_wR_factor_ref         0.049
_reflns_number_total             4647
_cod_data_source_file            a907601h.txt
_cod_data_source_block           (I)
_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        2225.(1)
_cod_original_sg_symbol_H-M      ' P 21/C        '
_cod_original_formula_sum        'P1 O3 N2 C24 H25 '
_cod_database_code               7203894