Three ring-shaped Zr(iv)-substituted silicotungstates: syntheses, structures and their properties.
Zhang, Zhong; Wang, Yue-Lin; Liu, Yan; Huang, Sheng-Li; Yang, Guo-Yu; Nanoscale 12 (2020) 18333–18341; doi:10.1039/d0nr02945a

data_1558790
_publ_section_title
;
 Three ring-shaped Zr(iv)-substituted silicotungstates: syntheses,
 structures and their properties.
;
_journal_issue                   35
_journal_name_full               Nanoscale
_journal_page_first              18333
_journal_page_last               18341
_journal_paper_doi               10.1039/d0nr02945a
_journal_volume                  12
_journal_year                    2020
_chemical_formula_sum            'B6 H118 Na8 O216 Si4 W40 Zr8'
_chemical_formula_weight         12019.84
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-23 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   41.9116(14)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5745
_cell_measurement_theta_min      2.8822
_cell_volume                     23167.9(14)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_h_min       -52
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_diffrn_reflns_limit_l_max       46
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.888
_diffrn_source                   'sealed tube'
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_exptl_absorpt_correction_T_min  0.61603
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
_exptl_crystal_F_000             21200
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         10487
_refine_ls_number_restraints     1350
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_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+6084.9272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7956
_reflns_number_total             10487
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nr02945a2.cif
_cod_data_source_block           3100_sqd
_cod_depositor_comments
'Adding full bibliography for 1558789--1558791.cif.'
_cod_database_code               1558790
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.121
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