Poly[[2-(3-pyridinio)-1<i>H</i>,3<i>H</i>^+^-benzimidazolium] [μ~4~-oxido-di-μ~3~-oxido-tetra-μ~2~-oxido-hexaoxidotetramolybdenum(VI)]]
Chen, Li-Juan; Lin, Shen; Wu, Xiao-Yuan; Chen, Xiao-Hua; Acta Crystallographica Section E 65 (2009) m505–m506; doi:10.1107/S160053680901294X

data_2221806
_publ_section_title
;
 Poly[[2-(3-pyridinio)-1<i>H</i>,3<i>H</i>^+^-benzimidazolium]
 [\m~4~-oxido-di-\m~3~-oxido-tetra-\m~2~-oxido-hexaoxidotetramolybdenum(VI)]]
;
_journal_coeditor_code           SJ2606
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m505
_journal_page_last               m506
_journal_paper_doi               10.1107/S160053680901294X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C12 H11 N2) [Mo4 O13]'
_chemical_formula_moiety         'C12 H11 N3 2+, Mo4 O13 2-'
_chemical_formula_sum            'C12 H11 Mo4 N3 O13'
_chemical_formula_weight         789.00
_chemical_name_systematic
;
Poly[[2-(3-pyridinio)-1<i>H</i>,3<i>H</i>^+^-benzimidazolium]
[\m~4~-oxido-di-\m~3~-oxido-tetra-\m~2~-oxido-hexaoxidotetramolybdenum(VI)]]
;
_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                70.038(14)
_cell_angle_beta                 76.856(17)
_cell_angle_gamma                75.947(17)
_cell_formula_units_Z            2
_cell_length_a                   7.947(3)
_cell_length_b                   11.503(5)
_cell_length_c                   11.630(5)
_cell_measurement_reflns_used    2049
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0264
_cell_measurement_theta_min      2.9955
_cell_volume                     957.1(7)
_computing_cell_refinement       'CrystalClear (Rigaku, 2002)'
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 2002)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Mercury 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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6127
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.638
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.984
_refine_diff_density_min         -1.138
_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     289
_refine_ls_number_reflns         3358
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0416P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                2594
_reflns_number_total             3358
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2606.cif
_cod_data_source_block           I
_cod_original_cell_volume        957.2(7)
_cod_database_code               2221806
_cod_database_fobs_code          2221806