Organic‒inorganic hybrid polyhedra that can serve as supermolecular building blocks
Zhang, Zhenjie; Wojtas, Lukasz; Zaworotko, Michael J.; Chemical Science 5 (2014) 927–; doi:10.1039/c3sc53099j

data_1513656
_publ_section_title
;
 Organic--inorganic hybrid polyhedra that can serve as supermolecular
 building blocks
;
_journal_issue                   3
_journal_name_full               'Chemical Science'
_journal_page_first              927
_journal_paper_doi               10.1039/c3sc53099j
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C10.5 H7.5 Cl0.75 N0.75 O17.88 V3'
_chemical_formula_weight         609.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   21.1256(6)
_cell_length_b                   21.1256(6)
_cell_length_c                   27.4118(14)
_cell_measurement_temperature    100(2)
_cell_volume                     12233.6(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            44178
_diffrn_reflns_theta_full        15.99
_diffrn_reflns_theta_max         15.99
_diffrn_reflns_theta_min         0.71
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  0.9981
_exptl_absorpt_correction_T_min  0.9942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4808
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         7577
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1182P)^2^+27.1979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.2085
_reflns_number_gt                5304
_reflns_number_total             7577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc53099j.txt
_cod_data_source_block           zz_v_13tc_0m
_cod_original_sg_symbol_H-M      I4/m
_cod_original_formula_sum        'C10.50 H7.50 Cl0.75 N0.75 O17.88 V3'
_cod_database_code               1513656