New High-Dimensional Networks Based on Polyoxometalate and Crown Ether Building Blocks
Yangguang Li; Na Hao; Enbo Wang; Mei Yuan; Changwen Hu; Ninghai Hu; Hengqing Jia; Inorganic Chemistry 42 (2003) 2729–2735; doi:10.1021/ic026172+

data_4327456
_publ_section_title
;
 New High-Dimensional Networks Based on Polyoxometalate and Crown Ether
 Building Blocks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2729
_journal_page_last               2735
_journal_paper_doi               10.1021/ic026172+
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C80 H133 As Mo12 N7 Na3 O72'
_chemical_formula_weight         3640.10
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/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                120.00
_cell_formula_units_Z            2
_cell_length_a                   15.7435(17)
_cell_length_b                   15.7435(17)
_cell_length_c                   30.042(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.04
_cell_measurement_theta_min      4.79
_cell_volume                     6448.5(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'siemens P4 dffractometer'
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            9722
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.490
_exptl_absorpt_correction_T_max  0.5967
_exptl_absorpt_correction_T_min  0.4213
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_description       block
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3870
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0713P)^2^+51.2657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1727
_reflns_number_gt                2454
_reflns_number_total             3870
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0261722B_3.cif
_cod_data_source_block           l118
_cod_original_cell_volume        6448.5(17)
_cod_database_code               4327456