LMucko/crystallography-open-database huggingface dataset:
A new silver(I) carboxylate chelate type: a six-membered ring in the N-oxide-picolinate
Jaber, F.; Charbonnier, F.; Petit-Ramel, M.; Faure, R.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 429–440; doi:

data_4030808
_publ_section_title
;
 A new silver(I) carboxylate chelate type: a six-membered ring in the
 N-oxide-picolinate
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              429
_journal_page_last               440
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'C24 H16 Ag5 N5 O15'
_chemical_formula_weight         1153.75
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.93(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.565(2)
_cell_length_b                   7.133(1)
_cell_length_c                   13.533(2)
_cell_volume                     1412.5(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.4
_exptl_crystal_density_diffrn    2.714
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3143
_refine_ls_R_factor_gt           0.033
_refine_ls_wR_factor_gt          0.043
_cod_data_source_file            EJSSIC-1996-33-429-440.cif
_cod_data_source_block           silver-carboxylate
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4030808
Single crystal X-ray structure determinations on calcium and strontium deuteride, CaD2 and SrD2
Sichla, T.; Jacobs, H.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 453–461; doi:

data_4030809
_publ_section_title
;
 Single crystal X-ray structure determinations on calcium and strontium
 deuteride, CaD2 and SrD2
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              453
_journal_page_last               461
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'Ca D2'
_chemical_formula_weight         44.078
_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                   5.995(3)
_cell_length_b                   3.598(1)
_cell_length_c                   6.806(4)
_cell_volume                     146.81(12)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.518
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_F_000             88
_refine_ls_number_parameters     11
_refine_ls_number_reflns         126
_refine_ls_R_factor_gt           0.039
_refine_ls_wR_factor_gt          0.045
_cod_data_source_file            EJSSIC-1996-33-453-461-1.cif
_cod_data_source_block           CaD2
_cod_database_code               4030809
Single crystal X-ray structure determinations on calcium and strontium deuteride, CaD2 and SrD2
Sichla, T.; Jacobs, H.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 453–461; doi:

data_4030810
_publ_section_title
;
 Single crystal X-ray structure determinations on calcium and strontium
 deuteride, CaD2 and SrD2
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              453
_journal_page_last               461
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'D2 Sr'
_chemical_formula_weight         91.64
_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                   6.361(2)
_cell_length_b                   3.857(2)
_cell_length_c                   7.303(4)
_cell_volume                     179.17(15)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56087
_exptl_absorpt_coefficient_mu    15.964
_exptl_crystal_density_diffrn    3.397
_exptl_crystal_F_000             160
_refine_ls_number_parameters     12
_refine_ls_number_reflns         451
_refine_ls_R_factor_gt           0.020
_refine_ls_wR_factor_gt          0.023
_cod_data_source_file            EJSSIC-1996-33-453-461-2.cif
_cod_data_source_block           SrD2
_cod_original_cell_volume        179.1
_cod_original_formula_sum        'D2  Sr'
_cod_database_code               4030810
NaRb4[(WN2.5O0.5)2] and NaCs4[(WN2.5O0.5)2], the first oxo nitrido tungstates(VI) with infinite chains [WX2X2/22.5-] with X=N,O
Niewa, R.; Jacobs, H.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 463–470; doi:

data_4030811
_publ_section_title
;
 NaRb4[(WN2.5O0.5)2] and NaCs4[(WN2.5O0.5)2], the first oxo nitrido
 tungstates(VI) with infinite chains [WX2X2/22.5-] with X=N,O
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              463
_journal_page_last               470
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'N5 Na O Rb4 W2'
_chemical_formula_weight         818.574
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      72
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.193(1)
_cell_length_b                   23.138(4)
_cell_length_c                   6.209(2)
_cell_volume                     1033.4(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56087
_exptl_absorpt_coefficient_mu    22.069
_exptl_crystal_density_diffrn    5.26
_refine_ls_number_parameters     40
_refine_ls_number_reflns         913
_refine_ls_R_factor_gt           0.023
_refine_ls_wR_factor_gt          0.026
_cod_data_source_file            EJSSIC-1996-33-463-470-1.cif
_cod_data_source_block           NaRb4
_cod_database_code               4030811
NaRb4[(WN2.5O0.5)2] and NaCs4[(WN2.5O0.5)2], the first oxo nitrido tungstates(VI) with infinite chains [WX2X2/22.5-] with X=N,O
Niewa, R.; Jacobs, H.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 463–470; doi:

data_4030812
_publ_section_title
;
 NaRb4[(WN2.5O0.5)2] and NaCs4[(WN2.5O0.5)2], the first oxo nitrido
 tungstates(VI) with infinite chains [WX2X2/22.5-] with X=N,O
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              463
_journal_page_last               470
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'Cs4 N5 Na O W2'
_chemical_formula_weight         1008.32
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      72
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.430(1)
_cell_length_b                   24.318(3)
_cell_length_c                   6.261(2)
_cell_volume                     1131.3(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    33.012
_exptl_crystal_density_diffrn    5.92
_refine_ls_number_parameters     40
_refine_ls_number_reflns         1118
_refine_ls_R_factor_gt           0.025
_refine_ls_wR_factor_gt          0.027
_cod_data_source_file            EJSSIC-1996-33-463-470-2.cif
_cod_data_source_block           NaCs4
_cod_database_code               4030812
Hydrothermal synthesis and crystal structure of a layered cobalt(II) arsenate, KCo2(AsO4)(HAsO4)
Jia-Cherng Horng; Fen-Ling Liao; Sue-Lein Wang; European Journal of Solid State and Inorganic Chemistry 33 (1996) 471–581; doi:

data_4030813
_publ_section_title
;
 Hydrothermal synthesis and crystal structure of a layered cobalt(II)
 arsenate, KCo2(AsO4)(HAsO4)
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              471
_journal_page_last               581
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'As2 Co2 H K O8'
_chemical_formula_weight         435.81
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.53(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.787(3)
_cell_length_b                   5.016(2)
_cell_length_c                   15.606(6)
_cell_volume                     681.9(4)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    15.12
_exptl_crystal_density_diffrn    4.245
_refine_ls_number_parameters     120
_refine_ls_number_reflns         759
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_gt          0.0334
_cod_data_source_file            EJSSIC-1996-33-471-481.cif
_cod_data_source_block           KCo2
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'H As2 Co2 K O8'
_cod_database_code               4030813
Synthesis, crystal structure and physical properties of new quaternary sulfides with the BaCu2S2-type
Mouallem-Bahout, M.; Potel, M.; Halet, J.-F.; Padiou, J.; Carel, C.; Retat-Savel-Eva, M.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 483–493; doi:

data_4030814
_publ_section_title
;
 Synthesis, crystal structure and physical properties of new quaternary
 sulfides with the BaCu2S2-type
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              483
_journal_page_last               493
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'Ba0.8 Cu2 K0.2 S2'
_chemical_formula_weight         308.903
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.8925(3)
_cell_length_b                   3.8925(3)
_cell_length_c                   12.682(3)
_cell_volume                     192.15(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_density_diffrn    4.39
_refine_ls_number_reflns         271
_refine_ls_R_factor_gt           0.036
_refine_ls_wR_factor_gt          0.038
_cod_data_source_file            EJSSIC-1996-33-483-493-1.cif
_cod_data_source_block           BaKCuS
_cod_database_code               4030814
Synthesis, crystal structure and physical properties of new quaternary sulfides with the BaCu2S2-type
Mouallem-Bahout, M.; Potel, M.; Halet, J.-F.; Padiou, J.; Carel, C.; Retat-Savel-Eva, M.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 483–493; doi:

data_4030815
_publ_section_title
;
 Synthesis, crystal structure and physical properties of new quaternary
 sulfides with the BaCu2S2-type
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              483
_journal_page_last               493
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'Cu Mn Rb S2'
_chemical_formula_weight         268.082
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.0027(1)
_cell_length_b                   4.0027(1)
_cell_length_c                   13.397(9)
_cell_volume                     214.64(14)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_density_diffrn    4.07
_refine_ls_number_reflns         286
_refine_ls_R_factor_gt           0.026
_refine_ls_wR_factor_gt          0.031
_cod_data_source_file            EJSSIC-1996-33-483-493-2.cif
_cod_data_source_block           RbCuMnS
_cod_database_code               4030815
NHC Macrometallocycles of Mercury(II) and Silver(I): Synthesis, Structural Studies and Recognition of Hg(II) Complex 4 for Silver ion
liu, qingxiang; Wei, Qing; Liu, Rui; Zhao, Xiao-Jun; Zhao, Zhi-Xiang; RSC Adv.  (2015) –; doi:10.1039/C4RA14340J

data_7219921
_publ_section_title
;
 NHC Macrometallocycles of Mercury(II) and Silver(I): Synthesis,
 Structural Studies and Recognition of Hg(II) Complex 4 for Silver ion
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA14340J
_journal_year                    2015
_chemical_formula_sum            'C80 H68 Cl Hg2 I3 N12 O4'
_chemical_formula_weight         2078.795
_space_group_IT_number           13
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_audit_creation_date             13-04-25
_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_update_record
;
2014-11-10 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 116.426(7)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   11.563(2)
_cell_length_b                   15.735(3)
_cell_length_c                   23.079(4)
_cell_volume                     3760.3(12)
_refine_ls_R_factor_all          0.036
_cod_data_source_file            c4ra14340j2.cif
_cod_data_source_block           n130425a
_cod_original_sg_symbol_Hall     -P_2yc
_cod_original_formula_sum        'C160 H136 Cl2 Hg4 I6 N24 O8'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     4157.590
_cod_database_code               7219921
 _geom_angle_atom_site_symbol_2, _geom_angle_atom_site_symbol_3,
 _geom_bond_atom_site_symbol_1, _geom_bond_atom_site_symbol_2,
 _geom_torsion_atom_site_symbol_1, _geom_torsion_atom_site_symbol_2,
 _geom_torsion_atom_site_symbol_3, _geom_torsion_atom_site_symbol_4 to
 _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, _geom_torsion_atom_site_label_1,
 _geom_torsion_atom_site_label_2, _geom_torsion_atom_site_label_3,
 _geom_torsion_atom_site_label_4.
;
2 'Quir\'os, Miguel' 2018-11-22T11:36:32+02:00
;
 Z value and formula fixed to values more according to usual chemical
 conventions.
;
3 'Vaitkus, Antanas' 2024-12-11T15:21:27+02:00
;
 Corrected the '_atom_site_attached_hydrogens' data item values by setting
 them all to '0' after consulting the original publication. Prior to this
 change the 'Hg1' atom site was incorrectly marked as having 1 attached
 hydrogen atom.
;
NHC Macrometallocycles of Mercury(II) and Silver(I): Synthesis, Structural Studies and Recognition of Hg(II) Complex 4 for Silver ion
liu, qingxiang; Wei, Qing; Liu, Rui; Zhao, Xiao-Jun; Zhao, Zhi-Xiang; RSC Adv.  (2015) –; doi:10.1039/C4RA14340J

data_7219927
_publ_section_title
;
 NHC Macrometallocycles of Mercury(II) and Silver(I): Synthesis,
 Structural Studies and Recognition of Hg(II) Complex 4 for Silver ion
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA14340J
_journal_year                    2015
_chemical_formula_sum            'C36 H40 Ag F6 N4 O2 P'
_chemical_formula_weight         813.560
_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             13-05-06
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record
;
2014-11-10 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 119.068(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   16.501(6)
_cell_length_b                   16.221(6)
_cell_length_c                   15.435(6)
_cell_volume                     3611(2)
_refine_ls_R_factor_all          0.039
_cod_data_source_file            c4ra14340j2.cif
_cod_data_source_block           n130428b
_cod_depositor_comments
;
 Changing the data item names _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,
 _geom_torsion_atom_site_symbol_1, _geom_torsion_atom_site_symbol_2,
 _geom_torsion_atom_site_symbol_3, _geom_torsion_atom_site_symbol_4 to
 _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, _geom_torsion_atom_site_label_1,
 _geom_torsion_atom_site_label_2, _geom_torsion_atom_site_label_3,
 _geom_torsion_atom_site_label_4.

 Antanas Vaitkus,
 2017-01-29
;
_cod_original_cell_volume        3611.0(20)
_cod_original_sg_symbol_Hall     -C_2yc
_cod_database_code               7219927
Hydrothermal synthesis and crystal structure of Na3In(PO4)2
Kwang-Hwa Lii; European Journal of Solid State and Inorganic Chemistry 33 (1996) 519–526; doi:

data_4030816
_publ_section_title
;
 Hydrothermal synthesis and crystal structure of Na3In(PO4)2
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              519
_journal_page_last               526
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'In Na3 O8 P2'
_chemical_formula_weight         373.73
_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                 92.355(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.1409(5)
_cell_length_b                   18.197(2)
_cell_length_c                   7.1355(3)
_cell_volume                     666.95(10)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    4.233
_exptl_crystal_density_diffrn    3.722
_exptl_crystal_F_000             704
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1125
_refine_ls_R_factor_gt           0.031
_refine_ls_wR_factor_gt          0.038
_cod_data_source_file            EJSSIC-1996-33-519-526.cif
_cod_data_source_block           Na3In(PO4)2
_cod_original_cell_volume        666.96(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4030816
K4Nb2S11, the first niobium polysulfide with the monomeric anion Nb2S11(4-):
Bensch, W.; Durichen, P.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 527–536; doi:

data_4030817
_publ_section_title
;
 K4Nb2S11, the first niobium polysulfide with the monomeric anion
 Nb2S11(4-):
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              527
_journal_page_last               536
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'K4 Nb2 S11'
_chemical_formula_weight         694.99
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.107(3)
_cell_length_b                   7.471(1)
_cell_length_c                   17.966(4)
_cell_volume                     1759.3(6)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.527
_exptl_crystal_density_diffrn    2.624
_exptl_crystal_F_000             1336
_refine_ls_goodness_of_fit_ref   1.61
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2531
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_gt          0.0500
_cod_data_source_file            EJSSIC-1996-33-527-536.cif
_cod_data_source_block           K4Nb2S11
_cod_original_formula_sum        'K4  Nb2  S11'
_cod_database_code               4030817
Structural study of a commensurate composite niobium lanthanum sulfide compound
Meerschaut, A.; David, T.; Moelo, Y.; Rouxel, J.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 551–561; doi:

data_4030819
_publ_section_title
;
 Structural study of a commensurate composite niobium lanthanum sulfide
 compound
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              551
_journal_page_last               561
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'La0.809 Nb2.506 S5'
_chemical_formula_weight         505.5
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      31
_symmetry_space_group_name_Hall  'P -2ab -2'
_symmetry_space_group_name_H-M   'P m 21 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.3280(3)
_cell_length_b                   5.803(1)
_cell_length_c                   35.830(4)
_cell_volume                     691.96(16)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    11.45
_exptl_crystal_density_diffrn    5.329
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1008
_refine_ls_R_factor_gt           0.178
_refine_ls_wR_factor_gt          0.204
_cod_data_source_file            EJSSIC-1996-33-551-561.cif
_cod_data_source_block           Nb-La-S
_cod_depositor_comments
;
The value of x in the formula (La(1-x)NbxS)(NbS2)2 is unclear
Structure described in a subcell with a/3
Some B values are negative
;
_cod_database_code               4030819