Multidimensional all-inorganic frameworks based on new molybdovanadate cluster of [VMo7O28]9−with Cu(ii) linker showing semiconducting behavior
Gao, Qiao; Li, Fengyan; Sun, Minghui; Xu, Lin; Wang, Yuchao; Bai, Jie; CrystEngComm 16 (2014) 7681–; doi:10.1039/C4CE00831F

data_7217518
_publ_section_title
;
 Multidimensional all-inorganic frameworks based on new molybdovanadate
 cluster of [VMo7O28]9&#x2212;with Cu(ii) linker showing semiconducting
 behavior
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              7681
_journal_paper_doi               10.1039/C4CE00831F
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'Cu8 H152 Mo30 N20 O169 V10'
_chemical_formula_weight         7033.34
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-05-19 # Formatted by publCIF
;
_cell_angle_alpha                96.789(2)
_cell_angle_beta                 98.188(2)
_cell_angle_gamma                93.537(2)
_cell_formula_units_Z            1
_cell_length_a                   14.7333(3)
_cell_length_b                   17.2359(6)
_cell_length_c                   18.2871(4)
_cell_measurement_reflns_used    10438
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2075
_cell_measurement_theta_min      2.7668
_cell_volume                     4549.7(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0306
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29450
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    3.504
_exptl_absorpt_correction_T_max  0.704
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3366
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         1.966
_refine_diff_density_min         -1.954
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1075
_refine_ls_number_reflns         15926
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0751P)^2^+1.7912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                12382
_reflns_number_total             15926
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216551
_cod_data_source_file            c4ce00831f2.cif
_cod_data_source_block           p-1
_cod_original_formula_sum        'H152 Cu8 Mo30 N20 O169 V10'
_cod_database_code               7217518