An unprecedented 3D 8-connected pure inorganic framework based on nanosized {[Na12PO16H24][P4Mo6O31H6]4}15- clusters and zinc cations
Dong-Ying Du; Jun-Sheng Qin; Yang-Guang Li; Shun-Li Li; Ya-Qian Lan; Xin-Long Wang; Kui-Zhan Shao; Zhong-Min Su; En-Bo Wang; Chem.Commun. 47 (2011) 2832–; doi:10.1039/c0cc04343e

data_7106039
_publ_section_title
;
 An unprecedented 3D 8-connected pure inorganic framework based on
 nanosized {[Na12PO16H24][P4Mo6O31H6]4}15- clusters and zinc cations
;
_journal_name_full               Chem.Commun.
_journal_page_first              2832
_journal_paper_doi               10.1039/c0cc04343e
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'H131 Mo24 Na12 O180 P17 Zn6'
_chemical_formula_sum            'H131 Mo24 Na12 O180 P17 Zn6'
_chemical_formula_weight         6509.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           228
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4ud 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 c :2'
_atom_sites_solution_hydrogens   none
_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                   40.5056(14)
_cell_length_b                   40.5056(14)
_cell_length_c                   40.5056(15)
_cell_measurement_temperature    150(2)
_cell_volume                     66458(4)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            76458
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    2.924
_exptl_absorpt_correction_T_max  0.6065
_exptl_absorpt_correction_T_min  0.5404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             50336
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.855
_refine_diff_density_min         -1.979
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       0.0000044(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2450
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0887P)^2^+3900.0334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1726
_reflns_number_gt                2028
_reflns_number_total             2450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04343E.TXT
_cod_data_source_block           mm
_cod_original_sg_symbol_Hall     -F4cvw2vw
_cod_original_sg_symbol_H-M      Fd-3c
_cod_database_code               7106039