Tetrabenzimidazolium hexacosaoxidooctamolybdate(VI)
Wen Zhi; Zhan-Guo Zong; Jie Gong; Chuan-Bi Li; Acta Crystallographica Section E 63 (2007) m2002–m2002; doi:10.1107/S1600536807030735

data_2214238
_publ_section_title
;
 Tetrabenzimidazolium hexacosaoxidooctamolybdate(VI)
;
_journal_coeditor_code           HB2458
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2002
_journal_page_last               m2002
_journal_paper_doi               10.1107/S1600536807030735
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C7 H7 N2)4 [Mo8 O26]'
_chemical_formula_moiety         '4(C7 H7 N2 +), Mo8 O26 4-'
_chemical_formula_sum            'C28 H28 Mo8 N8 O26'
_chemical_formula_weight         1660.10
_chemical_name_systematic
;
Tetrabenzimidazolium hexacosaoxidooctamolybdate
;
_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                84.510(2)
_cell_angle_beta                 83.261(2)
_cell_angle_gamma                73.6670(10)
_cell_formula_units_Z            1
_cell_length_a                   9.2290(10)
_cell_length_b                   10.2250(10)
_cell_length_c                   11.966(2)
_cell_measurement_reflns_used    3244
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      1.65
_cell_volume                     1073.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       \w
_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  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9089
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    2.360
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.386
_refine_ls_extinction_coef       0.00508(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0169
_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^)+(0.0164P)^2^+0.4475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0391
_refine_ls_wR_factor_ref         0.0407
_reflns_number_gt                3739
_reflns_number_total             4166
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hb2458.cif
_cod_data_source_block           I
_cod_database_code               2214238
_cod_database_fobs_code          2214238