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_4336975
_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            'C70 H210 Mo36 N42 O192 Se6'
_chemical_formula_weight         8640.40
_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                107.116(3)
_cell_angle_beta                 91.140(3)
_cell_angle_gamma                111.423(2)
_cell_formula_units_Z            1
_cell_length_a                   16.6345(16)
_cell_length_b                   22.046(2)
_cell_length_c                   22.650(4)
_cell_measurement_reflns_used    2445
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.38
_cell_measurement_theta_min      2.20
_cell_volume                     7313.8(16)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0649
_diffrn_reflns_av_sigmaI/netI    0.1773
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37727
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    2.333
_exptl_absorpt_correction_T_max  0.8002
_exptl_absorpt_correction_T_min  0.4133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_description       Rod
_exptl_crystal_F_000             4176
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.799
_refine_diff_density_min         -2.817
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1759
_refine_ls_number_reflns         25588
_refine_ls_number_restraints     263
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.2214
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1617
_refine_ls_wR_factor_ref         0.1910
_reflns_number_gt                9166
_reflns_number_total             25588
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401804e_si_002_6.cif
_cod_data_source_block           6
_cod_original_cell_volume        7313.8(15)
_cod_database_code               4336975