LMucko/crystallography-open-database huggingface dataset:
Crystal structures and dielectric properties of compounds in the KTiOPP4-TlTiOPO4 and RbTiOPO4-TlTiOPO4 systems
Jannin, M.; Kilinsky, C.; Godefroy, G.; Jannot, B.; Sorokina, N. I.; Lee, D. Y.; Simonov, V. I.; Vronkova, V. I.; Yanoviskii, V. K.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 607–621; doi:

data_4030820
_publ_section_title
;
 Crystal structures and dielectric properties of compounds in the
 KTiOPP4-TlTiOPO4 and RbTiOPO4-TlTiOPO4 systems
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              607
_journal_page_last               621
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'O5 P Ti Tl'
_chemical_formula_weight         363.22
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.906(2)
_cell_length_b                   6.468(1)
_cell_length_c                   10.519(2)
_cell_volume                     878.1(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    39.29
_exptl_crystal_density_diffrn    5.495
_exptl_crystal_density_meas      5.52
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1730
_refine_ls_R_factor_gt           0.042
_refine_ls_wR_factor_gt          0.043
_cod_data_source_file            EJSSIC-1996-33-607-621-1.cif
_cod_data_source_block           TlTiOPO4
_cod_database_code               4030820
Crystal structures and dielectric properties of compounds in the KTiOPP4-TlTiOPO4 and RbTiOPO4-TlTiOPO4 systems
Jannin, M.; Kilinsky, C.; Godefroy, G.; Jannot, B.; Sorokina, N. I.; Lee, D. Y.; Simonov, V. I.; Vronkova, V. I.; Yanoviskii, V. K.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 607–621; doi:

data_4030821
_publ_section_title
;
 Crystal structures and dielectric properties of compounds in the
 KTiOPP4-TlTiOPO4 and RbTiOPO4-TlTiOPO4 systems
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              607
_journal_page_last               621
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'K0.82 O5 P Ti Tl0.18'
_chemical_formula_weight         227.687
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.842(2)
_cell_length_b                   6.414(1)
_cell_length_c                   10.588(1)
_cell_volume                     872.1(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    9.42
_exptl_crystal_density_diffrn    3.468
_exptl_crystal_density_meas      3.47
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2444
_refine_ls_R_factor_gt           0.020
_refine_ls_wR_factor_gt          0.023
_cod_data_source_file            EJSSIC-1996-33-607-621-2.cif
_cod_data_source_block           K0.82Tl0.18TiOPO4
_cod_database_code               4030821
Crystal structures and dielectric properties of compounds in the KTiOPP4-TlTiOPO4 and RbTiOPO4-TlTiOPO4 systems
Jannin, M.; Kilinsky, C.; Godefroy, G.; Jannot, B.; Sorokina, N. I.; Lee, D. Y.; Simonov, V. I.; Vronkova, V. I.; Yanoviskii, V. K.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 607–621; doi:

data_4030822
_publ_section_title
;
 Crystal structures and dielectric properties of compounds in the
 KTiOPP4-TlTiOPO4 and RbTiOPO4-TlTiOPO4 systems
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              607
_journal_page_last               621
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'O5 P Rb0.77 Ti Tl0.23'
_chemical_formula_weight         271.656
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.946(3)
_cell_length_b                   6.491(1)
_cell_length_c                   10.547(3)
_cell_volume                     886.3(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    20.32
_exptl_crystal_density_diffrn    4.072
_exptl_crystal_density_meas      4.01
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2106
_refine_ls_R_factor_gt           0.021
_refine_ls_wR_factor_gt          0.023
_cod_data_source_file            EJSSIC-1996-33-607-621-3.cif
_cod_data_source_block           Rb0.77Tl0.23TiOPO4
_cod_database_code               4030822
Crystal structure of a new mixed-valence bismuth oxotellurate Bi2Te(IV)Te(VI)O8
Thomas, P.; Jeansannetas, B.; Champarnaud-Mesjard, J.-C.; Frit, B.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 637–646; doi:

data_4030823
_publ_section_title
;
 Crystal structure of a new mixed-valence bismuth oxotellurate
 Bi2Te(IV)Te(VI)O8
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              637
_journal_page_last               646
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'Bi2 O8 Te2'
_chemical_formula_weight         801.156
_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'
_cell_angle_alpha                90
_cell_angle_beta                 114.48(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.792(3)
_cell_length_b                   5.559(1)
_cell_length_c                   10.283(2)
_cell_volume                     665.5(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    61.416
_exptl_crystal_density_diffrn    7.996
_exptl_crystal_density_meas      8.02
_exptl_crystal_F_000             1336
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_number_parameters     67
_refine_ls_number_reflns         932
_refine_ls_R_factor_gt           0.030
_refine_ls_wR_factor_gt          0.066
_cod_data_source_file            EJSSIC-1996-33-637-646.cif
_cod_data_source_block           Bi2Te2O8
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4030823
Obtention of good quality B2NaNb3O15 crystals: growth, characterization and structure of Nd3+ -doped single-crystal fibres
Foulon, G.; Ferriol, M.; Brenier, A.; Boulon, G.; Lecocq, S.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 673–686; doi:

data_4030824
_publ_section_title
;
 Obtention of good quality B2NaNb3O15 crystals: growth, characterization
 and structure of Nd3+ -doped single-crystal fibres
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              673
_journal_page_last               686
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'Ba Na0.5 Nb2.5 O7.5'
_chemical_formula_weight         501.11
_space_group_IT_number           32
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      32
_symmetry_space_group_name_Hall  'P 2 -2ab'
_symmetry_space_group_name_H-M   'P b a 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.425(2)
_cell_length_b                   12.484(9)
_cell_length_c                   3.977(2)
_cell_volume                     616.9(6)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    10.88
_exptl_crystal_density_diffrn    5.397
_exptl_crystal_F_000             896
_refine_ls_number_reflns         2526
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_gt          0.1569
_cod_data_source_file            EJSSIC-1996-33-673-686.cif
_cod_data_source_block           Ba2NaNb5O15
_cod_database_code               4030824
Contributions to the chemistry of brominetrifluorides. Part 2. Bis(pentafluorophenyl)brominium cations with weak nucleophilic fluoroelementate anions
Frohn, H. J.; Giesen, M.; Welting, D.; Henkel, G.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 841–853; doi:

data_4030831
_publ_section_title
;
 Contributions to the chemistry of brominetrifluorides. Part 2.
 Bis(pentafluorophenyl)brominium cations with weak nucleophilic
 fluoroelementate anions
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              841
_journal_page_last               853
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'C12 B Br F14'
_chemical_formula_weight         500.84
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.259(2)
_cell_length_b                   11.411(2)
_cell_length_c                   11.892(2)
_cell_volume                     1527.8(5)
_diffrn_ambient_temperature      150
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.84
_exptl_crystal_density_diffrn    2.177
_refine_ls_number_parameters     254
_refine_ls_number_reflns         1607
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_gt          0.0481
_cod_data_source_file            EJSSIC-1996-33-841-853-1.cif
_cod_data_source_block           (C6F5)2Br[BF4]
_cod_depositor_comments
;
 No atomic coordinates in the paper.

 Replacing dummy atoms with unknown values. This is the
 standard way of marking entries in the COD that do not
 contain atom coordinates.

 Antanas Vaitkus,
 2016-12-12
;
_cod_original_cell_volume        1527.54
_cod_database_code               4030831
Contributions to the chemistry of brominetrifluorides. Part 2. Bis(pentafluorophenyl)brominium cations with weak nucleophilic fluoroelementate anions
Frohn, H. J.; Giesen, M.; Welting, D.; Henkel, G.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 841–853; doi:

data_4030832
_publ_section_title
;
 Contributions to the chemistry of brominetrifluorides. Part 2.
 Bis(pentafluorophenyl)brominium cations with weak nucleophilic
 fluoroelementate anions
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              841
_journal_page_last               853
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'C12 As Br F16'
_chemical_formula_weight         602.95
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.742(5)
_cell_length_b                   11.742(5)
_cell_length_c                   11.961(7)
_cell_volume                     1649.1(14)
_diffrn_ambient_temperature      150
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    4.65
_exptl_crystal_density_diffrn    2.428
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1076
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_gt          0.0370
_cod_data_source_file            EJSSIC-1996-33-841-853-2.cif
_cod_data_source_block           (C6F5)2Br[AsF6]
_cod_depositor_comments
;
 No atomic coordinates in the paper.

 Replacing dummy atoms with unknown values. This is the
 standard way of marking entries in the COD that do not
 contain atom coordinates.

 Antanas Vaitkus,
 2016-12-12
;
_cod_original_cell_volume        1649.12
_cod_database_code               4030832
Neutron powder refinements of the three structural forms of Rb2KScF6
Faget, H.; Grannec, J.; Tressaud, A.; Rodriguez, V.; Roisnel, T.; Flerov, I. N.; Gorev, M. V.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 893–905; doi:

data_4030833
_publ_section_title
;
 Neutron powder refinements of the three structural forms of Rb2KScF6
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              893
_journal_page_last               905
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'F6 K Rb2 Sc'
_chemical_formula_weight         368.98
_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                 90.09(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.363(1)
_cell_length_b                   6.349(1)
_cell_length_c                   8.991(1)
_cell_volume                     363.22(9)
_diffrn_ambient_temperature      150
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.2272
_exptl_crystal_density_diffrn    3.374
_pd_proc_ls_prof_R_factor        0.064
_pd_proc_ls_prof_wR_factor       0.072
_refine_ls_number_parameters     31
_refine_ls_number_reflns         1144
_refine_ls_R_I_factor            0.098
_cod_data_source_file            EJSSIC-1996-33-893-905-1.cif
_cod_data_source_block           Rb2KScF6-1
_cod_depositor_comments
;
Classical Rietveld refinement, Fullprof software
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4030833
Neutron powder refinements of the three structural forms of Rb2KScF6
Faget, H.; Grannec, J.; Tressaud, A.; Rodriguez, V.; Roisnel, T.; Flerov, I. N.; Gorev, M. V.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 893–905; doi:

data_4030834
_publ_section_title
;
 Neutron powder refinements of the three structural forms of Rb2KScF6
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              893
_journal_page_last               905
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'F6 K Rb2 Sc'
_chemical_formula_weight         368.98
_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                 89.90(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.363(1)
_cell_length_b                   6.349(1)
_cell_length_c                   8.993(1)
_cell_volume                     363.30(9)
_diffrn_ambient_temperature      150
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.2272
_exptl_crystal_density_diffrn    3.373
_pd_proc_ls_prof_R_factor        0.065
_pd_proc_ls_prof_wR_factor       0.081
_refine_ls_number_parameters     31
_refine_ls_number_reflns         1144
_refine_ls_R_I_factor            0.105
_cod_data_source_file            EJSSIC-1996-33-893-905-2.cif
_cod_data_source_block           Rb2KScF6-2
_cod_depositor_comments
;
Rigid octahedra Rietveld refinement, Fullprof software
;
_cod_original_cell_volume        363.31(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4030834
Neutron powder refinements of the three structural forms of Rb2KScF6
Faget, H.; Grannec, J.; Tressaud, A.; Rodriguez, V.; Roisnel, T.; Flerov, I. N.; Gorev, M. V.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 893–905; doi:

data_4030835
_publ_section_title
;
 Neutron powder refinements of the three structural forms of Rb2KScF6
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              893
_journal_page_last               905
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'F6 K Rb2 Sc'
_chemical_formula_weight         368.98
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.366(1)
_cell_length_b                   6.366(1)
_cell_length_c                   9.016(2)
_cell_volume                     365.38(11)
_diffrn_ambient_temperature      240
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.2272
_exptl_crystal_density_diffrn    3.354
_pd_proc_ls_prof_R_factor        0.054
_pd_proc_ls_prof_wR_factor       0.070
_refine_ls_number_parameters     16
_refine_ls_number_reflns         306
_refine_ls_R_I_factor            0.047
_cod_data_source_file            EJSSIC-1996-33-893-905-3.cif
_cod_data_source_block           Rb2KScF6-3
_cod_depositor_comments
;
Rietveld refinement, Fullprof software - Model 1
;
_cod_original_cell_volume        365.38(14)
_cod_database_code               4030835
Neutron powder refinements of the three structural forms of Rb2KScF6
Faget, H.; Grannec, J.; Tressaud, A.; Rodriguez, V.; Roisnel, T.; Flerov, I. N.; Gorev, M. V.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 893–905; doi:

data_4030836
_publ_section_title
;
 Neutron powder refinements of the three structural forms of Rb2KScF6
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              893
_journal_page_last               905
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'F6 K Rb2 Sc'
_chemical_formula_weight         368.98
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.019(1)
_cell_length_b                   9.019(1)
_cell_length_c                   9.019(1)
_cell_volume                     733.63(14)
_diffrn_ambient_temperature      300
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.2272
_exptl_crystal_density_diffrn    3.341
_pd_proc_ls_prof_R_factor        0.051
_pd_proc_ls_prof_wR_factor       0.066
_refine_ls_number_parameters     12
_refine_ls_number_reflns         88
_refine_ls_R_I_factor            0.039
_cod_data_source_file            EJSSIC-1996-33-893-905-5.cif
_cod_data_source_block           Rb2KScF6-5
_cod_depositor_comments
;
Rietveld refinement, Fullprof software - Model 1
;
_cod_original_cell_volume        733.6(2)
_cod_database_code               4030836
Synthesis, Characterization of Gold Complexes with Pyridine-based SNS Ligands and as Homogeneous Catalysts for Reduction of 4-Nitrophenol
Jia, Weiguo; Dai, Yuan-Chen; Zhang, Hai-Ning; Lu, Xiaojing; Sheng, Enhong; RSC Adv.  (2015) –; doi:10.1039/C5RA01749A

data_7219966
_publ_section_title
;
 Synthesis, Characterization of Gold Complexes with Pyridine-based SNS
 Ligands and as Homogeneous Catalysts for Reduction of 4-Nitrophenol
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA01749A
_journal_year                    2015
_chemical_formula_sum            'C18 H21 Au Cl3 N5 O2 S2'
_chemical_formula_weight         706.830
_space_group_IT_number           2
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             15-01-19
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record
;
2015-01-20 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                106.507(6)
_cell_angle_beta                 104.098(6)
_cell_angle_gamma                97.096(6)
_cell_formula_units_Z            2
_cell_length_a                   7.981(4)
_cell_length_b                   11.981(6)
_cell_length_c                   15.652(8)
_cell_volume                     1361.5(12)
_refine_ls_R_factor_all          0.198
_cod_data_source_file            c5ra01749a2.cif
_cod_data_source_block           e:\single~1\150
_cod_depositor_comments
;
 Changing the _geom_angle_atom_site_symbol_1, _geom_angle_atom_site_symbol_2,
 _geom_angle_atom_site_symbol_3, _geom_bond_atom_site_symbol_1,
 _geom_bond_atom_site_symbol_2 tags to the _geom_angle_atom_site_label_1,
 _geom_angle_atom_site_label_2, _geom_angle_atom_site_label_3,
 _geom_bond_atom_site_label_1, _geom_bond_atom_site_label_2 tags.

 Antanas Vaitkus,
 2017-01-29
;
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7219966