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_4336972
_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            'C12 H82 Mo12 N10 O69 Se2'
_chemical_formula_weight         2779.76
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.496(9)
_cell_angle_beta                 77.384(8)
_cell_angle_gamma                71.585(8)
_cell_formula_units_Z            2
_cell_length_a                   11.329(5)
_cell_length_b                   16.310(8)
_cell_length_c                   23.618(11)
_cell_measurement_reflns_used    4060
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     4040(3)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20357
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    2.812
_exptl_absorpt_correction_T_max  0.6777
_exptl_absorpt_correction_T_min  0.4068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.252
_exptl_crystal_description       block
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         13986
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0504P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                8818
_reflns_number_total             13986
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401804e_si_002_3.cif
_cod_data_source_block           3
_cod_original_cell_volume        4041(3)
_cod_database_code               4336972