LMucko/crystallography-open-database huggingface dataset:
SmZn11-type derivative compound in the Yb‒Zn‒Al system: Crystal structure and magnetic properties
Stelmakhovych, O.; Stelmakhovych, B.; Uhlířová, K.; Mašková, S.; Havela, L.; Kalychak, Ya.; Journal of Solid State Chemistry 184 (2011) 1715–1718; doi:10.1016/j.jssc.2011.05.013

data_1563224
_publ_section_title
;
 SmZn11-type derivative compound in the Yb--Zn--Al system: Crystal
 structure and magnetic properties
;
_journal_issue                   7
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1715
_journal_page_last               1718
_journal_paper_doi               10.1016/j.jssc.2011.05.013
_journal_volume                  184
_journal_year                    2011
_chemical_formula_sum            'Al1.36 Yb3.5 Zn32.1'
_chemical_formula_weight         2741.96
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 6/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   9.0458(1)
_cell_length_b                   9.0458(1)
_cell_length_c                   8.8547(1)
_cell_volume                     627.478(12)
_computing_cell_refinement       WinCSD
_computing_data_reduction        WinCSD
_computing_publication_material  'WinCSD (Akselrud et al, 1993)'
_computing_structure_refinement  WinCSD
_computing_structure_solution    WinCSD
_diffrn_measurement_device       'Diffractometr CAD-4'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.560871
_diffrn_reflns_av_sigmaI/netI    0.0051
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1859
_diffrn_reflns_theta_max         28.15
_exptl_absorpt_coefficient_mu    23.45
_exptl_crystal_density_diffrn    7.3167
_exptl_crystal_F_000             1235.9
_refine_diff_density_max         2.461
_refine_diff_density_min         -1.473
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.02
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     32
_refine_ls_number_reflns         0
_refine_ls_R_factor_obs          0.0467
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     0.8941Log(F~o~)^4^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0507
_reflns_number_observed          599
_reflns_number_total             1859
_reflns_observed_criterion       'F~o~ > 4\s(F~o~)'
_cod_data_source_file            JSSC-2011-184-1715.cif
_cod_data_source_block           Yb(Zn,Al)11
_cod_original_cell_volume        627.47(2)
_cod_original_formula_sum        'Yb3.5 Zn32.1 Al1.36'
_cod_database_code               1563224
ENTER SECTION TITLE
Akio Ojida; To be published in Communications Chemistry  () –; doi:

data_3000303
_publ_section_title
;
 ENTER SECTION TITLE
;
_journal_name_full               'To be published in Communications Chemistry'
_chemical_formula_sum            'C32 H33 Cl2 Cu N5 O8'
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_length_a                   11.6509(19)
_cell_length_b                   16.126(3)
_cell_length_c                   33.091(5)
_cell_measurement_temperature    90
_cell_volume                     6217.2(18)
_diffrn_ambient_temperature      90
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1228
_cod_database_code               3000303
_cod_hold_until_date             2021-11-08
ENTER SECTION TITLE
Akio Ojida; To be published in Communications Chemistry  () –; doi:

data_3000304
_publ_section_title
;
 ENTER SECTION TITLE
;
_journal_name_full               'To be published in Communications Chemistry'
_chemical_formula_sum            'C32 H32 Cl2 N5 O8 Zn'
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_length_a                   11.704(2)
_cell_length_b                   16.022(3)
_cell_length_c                   33.430(6)
_cell_measurement_temperature    90
_cell_volume                     6268.8(19)
_diffrn_ambient_temperature      90
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0357
_cod_database_code               3000304
_cod_hold_until_date             2021-11-08
Akio Ojida; To be published in Communications Chemistry  () –; doi:

data_3000305
_journal_name_full               'To be published in Communications Chemistry'
_chemical_formula_sum            'C32 H33 Cd Cl2 N5 O8'
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.1275(14)
_cell_angle_gamma                90
_cell_length_a                   41.410(5)
_cell_length_b                   10.6692(13)
_cell_length_c                   15.0283(18)
_cell_measurement_temperature    90(2)
_cell_volume                     6345.2(13)
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0932
_cod_database_code               3000305
_cod_hold_until_date             2021-11-08
Determining the structure of tetragonal Y2WO6 and the site occupation of Eu3+ dopant
Huang, Jinping; Xu, Jun; Li, Hexing; Luo, Hongshan; Yu, Xibin; Li, Yikang; Journal of Solid State Chemistry 184 (2011) 843–847; doi:10.1016/j.jssc.2011.02.015

data_1563285
_publ_section_title
;
 Determining the structure of tetragonal Y2WO6 and the site occupation of
 Eu3+ dopant
;
_journal_issue                   4
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              843
_journal_page_last               847
_journal_paper_doi               10.1016/j.jssc.2011.02.015
_journal_volume                  184
_journal_year                    2011
_chemical_formula_sum            'O6 W Y2'
_chemical_formula_weight         457.65
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m :2'
_symmetry_Int_Tables_number      129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   5.2596(2)
_cell_length_b                   5.2596(2)
_cell_length_c                   8.4158(4)
_cell_measurement_temperature    300
_cell_volume                     232.810(17)
_computing_structure_refinement  Fullprof
_computing_structure_solution    'Sir2008 ESPOIR'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_pd_proc_ls_prof_R_factor        0.152
_pd_proc_ls_prof_wR_factor       0.203
_refine_ls_R_Fsqd_factor         0.0586
_refine_ls_R_I_factor            0.0812
_cod_data_source_file            JSSC-2011-184-843.cif
_cod_data_source_block           Y2WO6
_cod_original_cell_volume        232.8
_cod_original_sg_symbol_Hall     -P_4a_2a
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               1563285
Synthesis and structural characterization of a new aluminum oxycarbonitride, Al5(O, C, N)4
Inuzuka, Haruya; Kaga, Motoaki; Urushihara, Daisuke; Nakano, Hiromi; Asaka, Toru; Fukuda, Koichiro; Journal of Solid State Chemistry 183 (2010) 2570–2575; doi:10.1016/j.jssc.2010.08.043

data_1563407
_publ_section_title
;
 Synthesis and structural characterization of a new aluminum
 oxycarbonitride, Al5(O, C, N)4
;
_journal_issue                   11
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2570
_journal_page_last               2575
_journal_paper_doi               10.1016/j.jssc.2010.08.043
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'C4.2 Al10 N O2.8'
_chemical_formula_weight         379.07
_chemical_name_systematic        'Aluminum oxycarbonitride'
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   3.28455(6)
_cell_length_b                   3.28455(6)
_cell_length_c                   21.5998(3)
_cell_measurement_temperature    298
_cell_volume                     201.805(6)
_diffrn_ambient_temperature      298
_diffrn_radiation_monochromator  'Ge 111'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'X'Pert PRO MPD, PANalytical'
_exptl_crystal_density_diffrn    3.119
_pd_meas_2theta_range_inc        0.00836
_pd_meas_2theta_range_max        148.9186
_pd_meas_2theta_range_min        5.0012
_pd_meas_number_of_points        17225
_cod_data_source_file            JSSC-2010-183-2570.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C4.20 Al10.00 O2.80 N1.00'
_cod_database_code               1563407
Synthesis and structural characterization of Al4Si2C5-homeotypic aluminum silicon oxycarbide, (Al6−xSix)(OyC5−y) (x∼0.8 and y∼1.6)
Kaga, Motoaki; Urushihara, Daisuke; Iwata, Tomoyuki; Sugiura, Keita; Nakano, Hiromi; Fukuda, Koichiro; Journal of Solid State Chemistry 183 (2010) 2183–2189; doi:10.1016/j.jssc.2010.07.031

data_1563527
_publ_section_title
;
 Synthesis and structural characterization of Al4Si2C5-homeotypic aluminum
 silicon oxycarbide, (Al6&#x2212;xSix)(OyC5&#x2212;y) (x\\sim 0.8 and
 y\\sim 1.6)
;
_journal_issue                   9
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2183
_journal_page_last               2189
_journal_paper_doi               10.1016/j.jssc.2010.07.031
_journal_volume                  183
_journal_year                    2010
_chemical_formula_moiety         'Al15.7 Si2.3 C10.2 O4.8'
_chemical_formula_sum            'C10.2 Al15.7 O4.8 Si2.3'
_chemical_formula_weight         687.52
_chemical_name_systematic        'Aluminum silicon oxycarbide'
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.2464(1)
_cell_length_b                   3.2464(1)
_cell_length_c                   40.053(1)
_cell_measurement_temperature    298
_cell_volume                     365.569(18)
_diffrn_ambient_temperature      298
_diffrn_radiation_monochromator  'Ge 111'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'X'Pert PRO MPD, PANalytical'
_exptl_crystal_density_diffrn    3.123
_pd_meas_2theta_range_inc        0.01671
_pd_meas_2theta_range_max        146.6878
_pd_meas_2theta_range_min        5.0097
_pd_meas_number_of_points        8479
_pd_proc_ls_prof_wR_factor       0.0445
_cod_data_source_file            JSSC-2010-183-2183.cif
_cod_data_source_block           1
_cod_original_cell_volume        365.56(2)
_cod_original_sg_symbol_Hall     '-R 3 2'
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Al15.7 Si2.3 C10.2 O4.8'
_cod_database_code               1563527
High-pressure synthesis, crystal and electronic structures of a new scandium tungstate, Sc0.67WO4
Varga, Tamas; Mitchell, J.F.; Wang, Jun; Arnold, Lindsay G.; Toby, Brian H.; Malliakas, Christos D.; Journal of Solid State Chemistry 183 (2010) 1567–1573; doi:10.1016/j.jssc.2010.04.039

data_1563540
_publ_section_title
;
 High-pressure synthesis, crystal and electronic structures of a new
 scandium tungstate, Sc0.67WO4
;
_journal_issue                   7
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1567
_journal_page_last               1573
_journal_paper_doi               10.1016/j.jssc.2010.04.039
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'O4 Sc0.67 W'
_chemical_formula_weight         277.94
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 91.1775(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   4.80282(4)
_cell_length_b                   5.75801(6)
_cell_length_c                   4.98611(5)
_cell_volume                     137.860(2)
_computing_structure_refinement  GSAS
_refine_ls_goodness_of_fit_all   2.44
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            JSSC-2010-183-1567.cif
_cod_data_source_block           SCWO4
_cod_original_cell_volume        137.8600(20)
_cod_database_code               1563540
High-pressure synthesis, crystal and electronic structures of a new scandium tungstate, Sc0.67WO4
Varga, Tamas; Mitchell, J.F.; Wang, Jun; Arnold, Lindsay G.; Toby, Brian H.; Malliakas, Christos D.; Journal of Solid State Chemistry 183 (2010) 1567–1573; doi:10.1016/j.jssc.2010.04.039

data_1563541
_publ_section_title
;
 High-pressure synthesis, crystal and electronic structures of a new
 scandium tungstate, Sc0.67WO4
;
_journal_issue                   7
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1567
_journal_page_last               1573
_journal_paper_doi               10.1016/j.jssc.2010.04.039
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'O3 W'
_chemical_formula_weight         231.85
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.05(22)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.261(11)
_cell_length_b                   5.128(8)
_cell_length_c                   7.650(11)
_cell_volume                     206.3(6)
_pd_block_id                     2010-01-13T12:04|SCWO4_A_phase2|Tamas_Varga||
_pd_phase_name                   monoWO3_HP
_cod_data_source_file            JSSC-2010-183-1567.cif
_cod_data_source_block           SCWO4_A_phase_2
_cod_original_cell_volume        206.5(4)
_cod_database_code               1563541
High-pressure synthesis, crystal and electronic structures of a new scandium tungstate, Sc0.67WO4
Varga, Tamas; Mitchell, J.F.; Wang, Jun; Arnold, Lindsay G.; Toby, Brian H.; Malliakas, Christos D.; Journal of Solid State Chemistry 183 (2010) 1567–1573; doi:10.1016/j.jssc.2010.04.039

data_1563542
_publ_section_title
;
 High-pressure synthesis, crystal and electronic structures of a new
 scandium tungstate, Sc0.67WO4
;
_journal_issue                   7
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1567
_journal_page_last               1573
_journal_paper_doi               10.1016/j.jssc.2010.04.039
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'O12 Sc2 W3'
_chemical_formula_weight         833.45
_space_group_IT_number           60
_space_group_name_Hall           '-P 2a 2n'
_space_group_name_H-M_alt        'P n c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n c a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.6733(4)
_cell_length_b                   13.3236(5)
_cell_length_c                   9.5814(4)
_cell_volume                     1234.88(9)
_pd_block_id                     2010-01-13T12:04|SCWO4_A_phase3|Tamas_Varga||
_pd_phase_name                   'ortho Sc2W3O12 by Evans'
_cod_data_source_file            JSSC-2010-183-1567.cif
_cod_data_source_block           SCWO4_A_phase_3
_cod_original_cell_volume        1234.89(7)
_cod_database_code               1563542
High-pressure synthesis, crystal and electronic structures of a new scandium tungstate, Sc0.67WO4
Varga, Tamas; Mitchell, J.F.; Wang, Jun; Arnold, Lindsay G.; Toby, Brian H.; Malliakas, Christos D.; Journal of Solid State Chemistry 183 (2010) 1567–1573; doi:10.1016/j.jssc.2010.04.039

data_1563543
_publ_section_title
;
 High-pressure synthesis, crystal and electronic structures of a new
 scandium tungstate, Sc0.67WO4
;
_journal_issue                   7
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1567
_journal_page_last               1573
_journal_paper_doi               10.1016/j.jssc.2010.04.039
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'O3 Sc2 W'
_chemical_formula_weight         321.76
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.36251(12)
_cell_length_b                   7.51541(18)
_cell_length_c                   5.25046(13)
_cell_volume                     211.601(9)
_pd_block_id                     2010-01-13T12:04|SCWO4_A_phase4|Tamas_Varga||
_pd_phase_name                   Sc0.3W0.85O3
_cod_data_source_file            JSSC-2010-183-1567.cif
_cod_data_source_block           SCWO4_A_phase_4
_cod_original_cell_volume        211.601(6)
_cod_database_code               1563543
Structure and thermal conductivity of Na1−Ge3+
Beekman, M.; Stefanoski, S.; Wong-Ng, W.; Kaduk, J.A.; Huang, Q.; Reeg, C.; Bowers, C.R.; Nolas, G.S.; Journal of Solid State Chemistry 183 (2010) 1272–1277; doi:10.1016/j.jssc.2010.03.035

data_1563564
_publ_section_title
;
 Structure and thermal conductivity of Na1&#x2212;Ge3+
;
_journal_issue                   6
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1272
_journal_page_last               1277
_journal_paper_doi               10.1016/j.jssc.2010.03.035
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'Ge3.25 Na'
_chemical_formula_weight         258.91
_space_group_IT_number           175
_space_group_name_Hall           '-P 6'
_space_group_name_H-M_alt        'P 6/m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 6/m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            8
_cell_length_a                   15.0052(4)
_cell_length_b                   15.0052
_cell_length_c                   3.95456(13)
_cell_volume                     771.10(3)
_cod_data_source_file            JSSC-2010-183-1272.cif
_cod_data_source_block           NAGE3K4_phase_1
_cod_original_cell_volume        771.10(4)
_cod_database_code               1563564
Structure and thermal conductivity of Na1−Ge3+
Beekman, M.; Stefanoski, S.; Wong-Ng, W.; Kaduk, J.A.; Huang, Q.; Reeg, C.; Bowers, C.R.; Nolas, G.S.; Journal of Solid State Chemistry 183 (2010) 1272–1277; doi:10.1016/j.jssc.2010.03.035

data_1563566
_publ_section_title
;
 Structure and thermal conductivity of Na1&#x2212;Ge3+
;
_journal_issue                   6
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1272
_journal_page_last               1277
_journal_paper_doi               10.1016/j.jssc.2010.03.035
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'Ge3.24 Na'
_chemical_formula_weight         258.53
_space_group_IT_number           175
_space_group_name_Hall           '-P 6'
_space_group_name_H-M_alt        'P 6/m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 6/m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            8
_cell_length_a                   15.06406(32)
_cell_length_b                   15.06406
_cell_length_c                   3.96727(13)
_cell_volume                     779.66(3)
_cod_data_source_file            JSSC-2010-183-1272.cif
_cod_data_source_block           NAGE3RT_phase_1
_cod_original_cell_volume        779.662(26)
_cod_database_code               1563566