Controlled Assembly of Inorganic-Organic Frameworks Based on [SeMo6O21]4- Polyanion
Donghui Yang; Suzhi Li; Pengtao Ma; Jingping Wang; Jingyang Niu; Inorganic Chemistry 52 (2013) 14034–14039; doi:10.1021/ic401804e

data_4336971
_publ_section_title
;
 Controlled Assembly of Inorganic-Organic Frameworks Based on [SeMo6O21]4-
 Polyanion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              14034
_journal_page_last               14039
_journal_paper_doi               10.1021/ic401804e
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C6 H57 Mo12 N9 O64 Se2'
_chemical_formula_weight         2588.81
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   notder
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.0570(10)
_cell_angle_beta                 98.7630(10)
_cell_angle_gamma                100.2130(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9029(4)
_cell_length_b                   13.8995(5)
_cell_length_c                   22.6008(8)
_cell_measurement_reflns_used    7923
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.21
_cell_volume                     3603.1(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18370
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    3.141
_exptl_absorpt_correction_T_max  0.4734
_exptl_absorpt_correction_T_min  0.3027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.387
_exptl_crystal_description       block
_exptl_crystal_F_000             2482
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.248
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         12545
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0582P)^2^+5.4874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                10168
_reflns_number_total             12545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401804e_si_002_2.cif
_cod_data_source_block           2
_cod_database_code               4336971