Ligand-Directed Assembly of Polyoxovanadate-Based Metal-Organic Polyhedra.
Zhang, Yuteng; Wang, Xinlong; Li, Shuangbao; Song, Baiqiao; Shao, Kuizhan; Su, Zhongmin; Inorganic chemistry 55 (2016) 8770–8775; doi:10.1021/acs.inorgchem.6b01338

data_4348550
_publ_section_title
;
 Ligand-Directed Assembly of Polyoxovanadate-Based Metal-Organic
 Polyhedra.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8770
_journal_page_last               8775
_journal_paper_doi               10.1021/acs.inorgchem.6b01338
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C89.5 H119 Cl4 N11 O71.5 V20'
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_space_group_crystal_system      cubic
_space_group_IT_number           204
_space_group_name_Hall           '-I 2 2 3'
_space_group_name_H-M_alt        'I m -3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   30.062(5)
_cell_length_b                   30.062(5)
_cell_length_c                   30.062(5)
_cell_measurement_reflns_used    7032
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.66
_cell_measurement_theta_min      2.35
_cell_volume                     27168(8)
_computing_cell_refinement       'Bruker SAINT v8.34a'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -35
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_diffrn_reflns_limit_l_min       -35
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         25.122
_diffrn_reflns_theta_min         1.659
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/4 Bruker AXS Madison WI USA'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       block
_exptl_crystal_F_000             10998
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
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_exptl_transmission_factor_min   0.766
_refine_diff_density_max         1.441
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1987
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3118
_reflns_number_total             4307
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01338_si_002.cif
_cod_data_source_block           1435110
_cod_original_cell_volume        27168(14)
_cod_original_formula_sum        'C89.50 H119 Cl4 N11 O71.50 V20'
_cod_database_code               4348550
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.766
_shelx_estimated_absorpt_t_max   0.819
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              39190
_shelx_hkl_checksum              28458
_shelx_fab_checksum              25783