A Zr-added Dawson-type poly(polyoxometalate).
Li, Hai-Lou; Lian, Chen; Yang, Guo-Yu; Dalton transactions (Cambridge, England : 2003) 52 (2023) 857–861; doi:10.1039/d2dt03820j

data_7712001
_publ_section_title
;
 A Zr-added Dawson-type poly(polyoxometalate).
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              857
_journal_page_last               861
_journal_paper_doi               10.1039/d2dt03820j
_journal_volume                  52
_journal_year                    2023
_chemical_formula_sum            'C20 H108 N10 O190 P6 W48 Zr6'
_chemical_formula_weight         13087.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-12-17 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                108.197(7)
_cell_angle_beta                 94.803(5)
_cell_angle_gamma                117.841(9)
_cell_formula_units_Z            2
_cell_length_a                   23.2407(17)
_cell_length_b                   23.246(2)
_cell_length_c                   29.7083(16)
_cell_measurement_reflns_used    11400
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.92
_cell_volume                     12969(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_av_unetI/netI     0.1487
_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       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            107349
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.862
_exptl_absorpt_coefficient_mu    21.539
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11400
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         3.827
_refine_diff_density_min         -2.835
_refine_diff_density_rms         0.463
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2486
_refine_ls_number_reflns         45590
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.0737
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0795P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1903
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25322
_reflns_number_total             45590
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03820j2.cif
_cod_data_source_block           q
_cod_depositor_comments          'Adding full bibliography for 7712001.cif.'
_cod_database_code               7712001
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.003
_shelx_estimated_absorpt_t_max   0.011
_shelx_res_checksum              41276
_shelx_hkl_checksum              66670