4,4'-(Ethene-1,2-diyl)dipyridinium 4-[2-(pyridin-4-yl)ethenyl]pyridinium octacyanidomolybdate(V) tetrahydrate
Yang, Xiao-Zhen; Hu, Ai-Yun; Yuan, Ai-Hua; Acta Crystallographica Section E 69 (2013) m132–; doi:10.1107/S1600536813002985

data_2237548
_publ_section_title
;
 4,4'-(Ethene-1,2-diyl)dipyridinium 4-[2-(pyridin-4-yl)ethenyl]pyridinium
 octacyanidomolybdate(V) tetrahydrate
;
_journal_coeditor_code           RZ5039
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m132
_journal_paper_doi               10.1107/S1600536813002985
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C12 H12 N2) (C12 H11 N2) [Mo (C N)8], 4H2 O'
_chemical_formula_moiety
'C12 H12 N2 2+, C12 H11 N2 +, C8 Mo N8 3-, 4(H2 O)'
_chemical_formula_sum            'C32 H31 Mo N12 O4'
_chemical_formula_weight         743.63
_chemical_name_systematic
;
4,4'-(Ethene-1,2-diyl)dipyridinium 4-[2-(pyridin-4-yl)ethenyl]pyridinium
octacyanidomolybdate(V) tetrahydrate
;
_space_group_IT_number           68
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.403(3)
_cell_length_b                   16.534(3)
_cell_length_c                   15.370(3)
_cell_measurement_reflns_used    6602
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.9531
_cell_measurement_theta_min      3.3533
_cell_volume                     3151.9(11)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_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  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6789
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  0.9407
_exptl_absorpt_correction_T_min  0.9192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0205
_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^)+(0.0237P)^2^+4.1639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0516
_reflns_number_gt                1388
_reflns_number_total             1442
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz5039.cif
_cod_data_source_block           I
_cod_original_cell_volume        3151.8(11)
_cod_original_sg_symbol_Hall     '-C 2b 2bc'
_cod_original_sg_symbol_H-M      'C c c a'
_cod_database_code               2237548
_cod_database_fobs_code          2237548