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_1558789
_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            'B2 H129 Na9 O216 Si4 W40 Zr8'
_chemical_formula_weight         12010.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-17 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                93.532(2)
_cell_angle_beta                 96.446(2)
_cell_angle_gamma                99.054(3)
_cell_formula_units_Z            2
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_cell_length_b                   23.4951(9)
_cell_length_c                   24.1703(6)
_cell_measurement_reflns_used    14395
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1000
_cell_measurement_theta_min      3.4070
_cell_volume                     12663.8(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0949
_diffrn_reflns_av_unetI/netI     0.1366
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            128446
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.765
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    18.528
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47039
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.150
_exptl_crystal_description       block
_exptl_crystal_F_000             10604
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         5.153
_refine_diff_density_min         -2.785
_refine_diff_density_rms         0.531
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2512
_refine_ls_number_reflns         44545
_refine_ls_number_restraints     5334
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0809
_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^)+(0.1226P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2210
_refine_ls_wR_factor_ref         0.2583
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25165
_reflns_number_total             44545
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nr02945a2.cif
_cod_data_source_block           1_sqd
_cod_depositor_comments
'Adding full bibliography for 1558789--1558791.cif.'
_cod_database_code               1558789
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.135
_shelx_estimated_absorpt_t_max   0.259
_shelx_res_checksum              12822
_shelx_fab_checksum              59124