LMucko/crystallography-open-database huggingface dataset:
Structure of (C~3~H~5~NH~3~)~2~H~2~P~2~O~7~ · H~2~O
Soumhi, E. H.; Saadoune, I.; Driss, A.; Jouini, T.; European Journal of Solid State and Inorganic Chemistry 35 (1998) 699–706; doi:10.1016/S0992-4361(99)80010-1

data_4030939
_publ_section_title
;
 Structure of (C~3~H~5~NH~3~)~2~H~2~P~2~O~7~ &#x00B7; H~2~O
;
_journal_coden_ASTM              EJSCE5
_journal_issue                   10-11
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              699
_journal_page_last               706
_journal_paper_doi               10.1016/S0992-4361(99)80010-1
_journal_volume                  35
_journal_year                    1998
_chemical_formula_sum            'C6 H20 N2 O8 P2'
_chemical_formula_weight         310.18
_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                   4.828(1)
_cell_length_b                   11.011(1)
_cell_length_c                   25.645(2)
_cell_volume                     1363.3(3)
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.352
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             656
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_number_parameters     244
_refine_ls_number_reflns         1823
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_gt          0.0732
_cod_data_source_file            EJSSIC-1998-35-699-706.cif
_cod_data_source_block           H2P2O7
_cod_database_code               4030939
Structural characterization of ZnLiNbO~4~
Ferriol, M.; Lecocq, S.; European Journal of Solid State and Inorganic Chemistry 35 (1998) 707–714; doi:10.1016/S0992-4361(99)80011-3

data_4030940
_publ_section_title
;
 Structural characterization of ZnLiNbO~4~
;
_journal_coden_ASTM              EJSCE5
_journal_issue                   10-11
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              707
_journal_page_last               714
_journal_paper_doi               10.1016/S0992-4361(99)80011-3
_journal_volume                  35
_journal_year                    1998
_chemical_formula_sum            'Li Nb O4 Zn'
_chemical_formula_weight         229.22
_space_group_IT_number           91
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      91
_symmetry_space_group_name_Hall  'P 4w 2c'
_symmetry_space_group_name_H-M   'P 41 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0818(9)
_cell_length_b                   6.0818(9)
_cell_length_c                   8.3818(17)
_cell_volume                     310.03(9)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    11.254
_exptl_crystal_density_diffrn    4.911
_exptl_crystal_F_000             424
_refine_ls_goodness_of_fit_ref   1.314
_refine_ls_number_parameters     33
_refine_ls_number_reflns         388
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_gt          0.1242
_cod_data_source_file            EJSSIC-1998-35-707-714.cif
_cod_data_source_block           ZnLiNbO4
_cod_original_cell_volume        310.03(11)
_cod_database_code               4030940
A new dinuclear molybdenum(V)-sulfur complex containing citrate ligand: synthesis and characterization of K~2.5~Na~2~NH~4~[Mo~2~O~2~S~2~(cit)~2~] · 5H~2~O
Xing, Y.-H.; Xu, J.-Q.; Sun, H.-R.; Li, D.-M.; Xing, Y.; Lin, Y.-H.; Jia, H.-Q.; European Journal of Solid State and Inorganic Chemistry 35 (1998) 745–756; doi:10.1016/S0992-4361(99)80014-9

data_4030941
_publ_section_title
;
 A new dinuclear molybdenum(V)-sulfur complex containing citrate ligand:
 synthesis and characterization of
 K~2.5~Na~2~NH~4~[Mo~2~O~2~S~2~(cit)~2~] &#x00B7; 5H~2~O
;
_journal_coden_ASTM              EJSCE5
_journal_issue                   10-11
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              745
_journal_page_last               756
_journal_paper_doi               10.1016/S0992-4361(99)80014-9
_journal_volume                  35
_journal_year                    1998
_chemical_formula_sum            'C12 H22 K2.5 Mo2 N Na2 O21 S2'
_chemical_formula_weight         916.04
_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'
_cell_angle_alpha                71.10(1)
_cell_angle_beta                 81.77(1)
_cell_angle_gamma                78.27(2)
_cell_formula_units_Z            2
_cell_length_a                   7.376(3)
_cell_length_b                   14.620(2)
_cell_length_c                   14.661(1)
_cell_volume                     1459.4(6)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.477
_exptl_crystal_density_diffrn    2.085
_exptl_crystal_F_000             928
_refine_ls_number_reflns         2901
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_gt          0.1602
_cod_data_source_file            EJSSIC-1998-35-745-756.cif
_cod_data_source_block           K2.5Na
_cod_database_code               4030941
Investigation of mixed alkaline earth phosphates. Synthesis and crystal structure of CaBa(HPO4)2 : A new mixed alkaline earth hydrogenmonophosphate
Taher, L. B.; Chabchoub, S.; Smiri-Dogguy, L.; Solid State Sciences 1 (1999) 15–24; doi:

data_1519005
_publ_section_title
;
 Investigation of mixed alkaline earth phosphates. Synthesis and crystal
 structure of CaBa(HPO4)2 : A new mixed alkaline earth
 hydrogenmonophosphate
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              15
_journal_page_last               24
_journal_volume                  1
_journal_year                    1999
_chemical_formula_sum            'Ba Ca H2 O8 P2'
_chemical_formula_weight         369.38
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.78(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.470(2)
_cell_length_b                   7.930(1)
_cell_length_c                   9.865(1)
_cell_volume                     667.10(19)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    7.208
_exptl_crystal_density_diffrn    3.678
_exptl_crystal_F_000             688
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1131
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_gt          0.0858
_cod_data_source_file            SSS-1999-1-15-24.cif
_cod_data_source_block           CaBa(HPO4)2
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'H2 Ba Ca O8 P2'
_cod_database_code               1519005
Synthesis and structure of Mu-10 : a novel microporous hydroxyaluminophosphate (CH3)2NH2.Al3P3O12OH closely related to AlPO4-EN3
Soulard, M.; Patarin, J.; Marler, B.; Solid State Sciences 1 (1999) 37–53; doi:

data_1519006
_publ_section_title
;
 Synthesis and structure of Mu-10 : a novel microporous
 hydroxyaluminophosphate (CH3)2NH2.Al3P3O12OH closely related to AlPO4-EN3
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              37
_journal_page_last               53
_journal_volume                  1
_journal_year                    1999
_chemical_formula_sum            'C2 H9 Al3 N O13 P3'
_chemical_formula_weight         428.96
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.678(2)
_cell_length_b                   10.318(3)
_cell_length_c                   17.357(3)
_cell_volume                     2449.6(9)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.78
_exptl_crystal_density_diffrn    2.32
_refine_ls_goodness_of_fit_ref   0.98
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2618
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_gt          0.1241
_cod_data_source_file            SSS-1999-1-37-53.cif
_cod_data_source_block           Mu-10
_cod_database_code               1519006
Domino-Synthesis and Fluorescent Properties of 4-cyano-2-oxo-1,2-dihydropyridine-3-carboxamides and 2-oxo-1,2-dihydropyridine-3,4-dicarbonitriles
Ershov, Oleg V.; Fedoseev, Sergey V.; Belikov, Mikhail Yu; Ievlev, Mikhail Yu; RSC Adv.  (2015) –; doi:10.1039/C5RA01642H

data_7220085
_publ_section_title
;
 Domino-Synthesis and Fluorescent Properties of
 4-cyano-2-oxo-1,2-dihydropyridine-3-carboxamides and
 2-oxo-1,2-dihydropyridine-3,4-dicarbonitriles
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA01642H
_journal_year                    2015
_chemical_formula_analytical     C13H14N4O2
_chemical_formula_structural     C13H14N4O2
_chemical_formula_sum            'C12 H13 N3 O2'
_chemical_formula_weight         231.250
_chemical_formula_weight_meas    258.000
_chemical_name_common
;
2-amino-8a-methoxy-6,7,8,8a-tetrahydro-4H-chromene-3,4,4(4aH,5H)-tricarbonitrile
;
_chemical_name_systematic
;
2-amino-8a-methoxy-6,7,8,8a-tetrahydro-4H-chromene-3,4,4(4aH,5H)-tricarbonitrile
;
_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             2014-12-18
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-18 deposited with the CCDC.
2015-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                75.259(1)
_cell_angle_beta                 87.305(1)
_cell_angle_gamma                65.104(1)
_cell_formula_units_Z            2
_cell_length_a                   8.1414(6)
_cell_length_b                   8.9768(7)
_cell_length_c                   8.9788(7)
_cell_volume                     574.28(8)
_refine_ls_R_factor_all          0.039
_cod_data_source_file            c5ra01642h1.cif
_cod_data_source_block           a
_cod_original_cell_volume        574.3(1)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7220085
New open framework in the structure of K3[Cu3FZn2(PO4)4]
Massa, W.; Yakubovich, O. V.; Dem Yanetz, L. N.; Solid State Sciences 1 (1999) 109–118; doi:

data_1519007
_publ_section_title
;
 New open framework in the structure of K3[Cu3FZn2(PO4)4]
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              109
_journal_page_last               118
_journal_volume                  1
_journal_year                    1999
_chemical_formula_sum            'Cu3 F K3 O16 P4 Zn2'
_chemical_formula_weight         837.54
_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                 92.70(3)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   37.824(8)
_cell_length_b                   9.813(2)
_cell_length_c                   16.679(3)
_cell_volume                     6184(2)
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    8.440
_exptl_crystal_density_diffrn    3.598
_exptl_crystal_F_000             6418
_refine_ls_goodness_of_fit_ref   0.806
_refine_ls_number_parameters     531
_refine_ls_number_reflns         4992
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_gt          0.0572
_cod_data_source_file            SSS-1999-1-109-119.cif
_cod_data_source_block           K3Cu3
_cod_depositor_comments          'last page modified : 118 instead of 119'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1519007
Syntheses and molecular structures of three Cu(II) complexes with tetradentate imine-phenols
Chen, B. H.; Yao, H. H.; Huang, W. T.; Chattopadhyay, P.; Lo, J. M.; Lu, T. H.; Solid State Sciences 1 (1999) 119–131; doi:

data_1519008
_publ_section_title
;
 Syntheses and molecular structures of three Cu(II) complexes with
 tetradentate imine-phenols
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              119
_journal_page_last               131
_journal_volume                  1
_journal_year                    1999
_chemical_formula_sum            'C17 H16 Cu N2 O2'
_chemical_formula_weight         343.87
_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            4
_cell_length_a                   12.021(1)
_cell_length_b                   17.918(3)
_cell_length_c                   6.8740(7)
_cell_volume                     1480.6(3)
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_exptl_absorpt_coefficient_mu    1.48
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             709
_refine_ls_number_parameters     199
_refine_ls_number_reflns         1501
_refine_ls_R_factor_gt           0.043
_refine_ls_wR_factor_gt          0.069
_cod_data_source_file            SSS-1999-1-119-131-1.cif
_cod_data_source_block           complex-1
_cod_original_formula_sum        'C17 H16 N2 O2 Cu'
_cod_database_code               1519008
Syntheses and molecular structures of three Cu(II) complexes with tetradentate imine-phenols
Chen, B. H.; Yao, H. H.; Huang, W. T.; Chattopadhyay, P.; Lo, J. M.; Lu, T. H.; Solid State Sciences 1 (1999) 119–131; doi:

data_1519009
_publ_section_title
;
 Syntheses and molecular structures of three Cu(II) complexes with
 tetradentate imine-phenols
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              119
_journal_page_last               131
_journal_volume                  1
_journal_year                    1999
_chemical_formula_sum            'C19 H20 Cu N2 O2'
_chemical_formula_weight         371.92
_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                 112.99(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7329(9)
_cell_length_b                   17.187(2)
_cell_length_c                   11.338(1)
_cell_volume                     1746.0(3)
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_exptl_absorpt_coefficient_mu    1.27
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             773
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2005
_refine_ls_R_factor_gt           0.064
_refine_ls_wR_factor_gt          0.077
_cod_data_source_file            SSS-1999-1-119-131-2.cif
_cod_data_source_block           complex-2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C19 H20 N2 O2 Cu'
_cod_database_code               1519009
Syntheses and molecular structures of three Cu(II) complexes with tetradentate imine-phenols
Chen, B. H.; Yao, H. H.; Huang, W. T.; Chattopadhyay, P.; Lo, J. M.; Lu, T. H.; Solid State Sciences 1 (1999) 119–131; doi:

data_1519010
_publ_section_title
;
 Syntheses and molecular structures of three Cu(II) complexes with
 tetradentate imine-phenols
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              119
_journal_page_last               131
_journal_volume                  1
_journal_year                    1999
_chemical_formula_sum            'C38 H40 Cu2 N4 O4'
_chemical_formula_weight         743.84
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-A 2yab'
_symmetry_space_group_name_H-M   'A 1 2/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.786(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.888(2)
_cell_length_b                   10.3781(7)
_cell_length_c                   19.930(1)
_cell_volume                     3574.9(5)
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_exptl_absorpt_coefficient_mu    1.24
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_F_000             1547
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1857
_refine_ls_R_factor_gt           0.047
_refine_ls_wR_factor_gt          0.069
_cod_data_source_file            SSS-1999-1-119-131-3.cif
_cod_data_source_block           complex-3
_cod_depositor_comments
;
 Changing the symmetry operation id associated with operation '0.5-x,0.5+y,-z'
 from '8' to '7' in order to make all of the id values unique.

 Antanas Vaitkus,
 2018-07-07
;
_cod_original_cell_volume        3575.0(5)
_cod_original_sg_symbol_H-M      'A 2/n'
_cod_original_formula_sum        'C38 H40 N4 O4 Cu2'
_cod_database_code               1519010
Synthesis, reactivity, x-ray structure and thermal study of the mixed-metal oxide hydrate [Mn(H2O)2V2O6]
M. Ishaque Khan; T. Hope; S. Tabassum; Solid State Sciences 1 (1999) 163–178; doi:

data_1519011
_publ_section_title
;
 Synthesis, reactivity, x-ray structure and thermal study of the
 mixed-metal oxide hydrate [Mn(H2O)2V2O6]
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              163
_journal_page_last               178
_journal_volume                  1
_journal_year                    1999
_chemical_formula_sum            'H4 Mn O8 V2'
_chemical_formula_weight         288.85
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6085(6)
_cell_length_b                   10.917(16)
_cell_length_c                   12.042(2)
_cell_volume                     737.3(11)
_diffrn_ambient_temperature      294
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    4.168
_exptl_crystal_density_diffrn    2.602
_refine_ls_R_factor_gt           0.0241
_refine_ls_wR_factor_gt          0.0623
_cod_data_source_file            SSS-1999-1-163-178.cif
_cod_data_source_block           '[Mn(H2O)2V2O6]'
_cod_database_code               1519011
Mobybdenum(VI)-oxygen complex containing citrage ligand: synthesis and characterization of K6[Mo205(cit)2].5H20
Zhou, X.-H.; Xing, Y.-H.; Xu, J.-Q.; Li, D.-M.; Wang, R.-Z.; Liu, S.-Q.; Zeng, Q.-X.; Huang, X.-Y.; Solid State Sciences 1 (1999) 189–198; doi:

data_1519012
_publ_section_title
;
 Mobybdenum(VI)-oxygen complex containing citrage ligand: synthesis and
 characterization of K6[Mo205(cit)2].5H20
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              189
_journal_page_last               198
_journal_volume                  1
_journal_year                    1999
_chemical_formula_sum            'C12 H18 K6 Mo2 O24'
_chemical_formula_weight         972.73
_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'
_cell_angle_alpha                108.11(4)
_cell_angle_beta                 99.42(5)
_cell_angle_gamma                66.52(4)
_cell_formula_units_Z            2
_cell_length_a                   11.843(8)
_cell_length_b                   13.717(8)
_cell_length_c                   10.287(5)
_cell_volume                     1455.3(16)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.794
_exptl_crystal_density_diffrn    2.22
_exptl_crystal_F_000             960
_refine_ls_goodness_of_fit_ref   1.77
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4510
_refine_ls_R_factor_gt           0.034
_refine_ls_wR_factor_gt          0.054
_cod_data_source_file            EJSSIC-1999-1-189-198.cif
_cod_data_source_block           K6Mo2O5
_cod_database_code               1519012
The first chlorofluoride in niobium cluster chemistry structure of the double salt : NaxNb7F(21-y)Cly (X = 2; y = 8)
Cordier, S.; Simon, A.; Solid State Sciences 1 (1999) 199–209; doi:

data_1519013
_publ_section_title
;
 The first chlorofluoride in niobium cluster chemistry structure of the
 double salt : NaxNb7F(21-y)Cly (X = 2; y = 8)
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              199
_journal_page_last               209
_journal_volume                  1
_journal_year                    1999
_chemical_formula_sum            'Cl8 F13 Na2 Nb7'
_chemical_formula_weight         1226.92
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.2005(9)
_cell_length_b                   8.2005(9)
_cell_length_c                   8.2005(9)
_cell_volume                     551.47(10)
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    4.4745
_exptl_crystal_density_diffrn    3.694
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_number_parameters     21
_refine_ls_number_reflns         191
_refine_ls_R_factor_gt           0.033
_refine_ls_wR_factor_gt          0.041
_cod_data_source_file            SSS-1999-1-199-209.cif
_cod_data_source_block           Na2Nb7F13Cl8
_cod_original_cell_volume        551.47(18)
_cod_database_code               1519013