Bis[1,1'-(butane-1,4-diyl)diimidazolium] δ-octamolybdate(VI)
Hai-Ge Hou; Jing-Lin Yang; Acta Crystallographica Section E 63 (2007) m2194–m2194; doi:10.1107/S1600536807034605

data_2214745
_publ_section_title
;
 Bis[1,1'-(butane-1,4-diyl)diimidazolium] \d-octamolybdate(VI)
;
_journal_coeditor_code           HY2067
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2194
_journal_page_last               m2194
_journal_paper_doi               10.1107/S1600536807034605
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C10 H16 N4)2 [Mo8 O26]'
_chemical_formula_moiety         '2C10 H16 N4 2+ , Mo8 O26 4-'
_chemical_formula_sum            'C20 H32 Mo8 N8 O26'
_chemical_formula_weight         1568.06
_chemical_name_systematic
;
Bis[1,1'-(butane-1,4-diyl)diimidazolium] \d-octamolybdate(VI)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.371(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.252(3)
_cell_length_b                   13.766(3)
_cell_length_c                   12.405(4)
_cell_measurement_reflns_used    10235
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.23
_cell_volume                     2058.1(9)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12476
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    2.454
_exptl_absorpt_correction_T_max  0.512
_exptl_absorpt_correction_T_min  0.405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.631
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         4979
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0222P)^2^+0.1238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0480
_reflns_number_gt                4400
_reflns_number_total             4979
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2067.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214745
_cod_database_fobs_code          2214745