Tetraimidazolium bis(imidazole-κ<i>N</i>)di-μ~4~-oxido-tetra-μ~3~-oxido-hexa-μ~2~-oxido-tetradecaoxidooctamolybdate(VI) monohydrate
Li, Chuan-Bi; Zong, Zhan-Guo; Gong, Jie; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m2320–m2320; doi:10.1107/S1600536807039189

data_2215018
_publ_section_title
;Tetraimidazolium
 bis(imidazole-\k<i>N</i>)di-\m~4~-oxido-tetra-\m~3~-oxido-hexa-\m~2~-oxido-tetradecaoxidooctamolybdate(VI)
 monohydrate
;
_journal_coeditor_code           BT2468
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2320
_journal_page_last               m2320
_journal_paper_doi               10.1107/S1600536807039189
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C3 H5 N2)4 [Mo8 O26 (C3 H4 N2)2], H2 O'
_chemical_formula_moiety         '4(C3 H5 N2 +), C6 H8 Mo8 N4 O26 4-, H2 O'
_chemical_formula_sum            'C18 H30 Mo8 N12 O27'
_chemical_formula_weight         1614.06
_chemical_name_systematic
;
Tetraimidazolium
bis(imidazole-\kN)di-\m~4~-oxido-tetra-\m~3~-oxido-hexa-\m~2~-oxido-\
tetradecaoxido-octamolybdate(VI) monohydrate
;
_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                73.4110(10)
_cell_angle_beta                 68.5100(10)
_cell_angle_gamma                66.7020(10)
_cell_formula_units_Z            1
_cell_length_a                   9.9723(6)
_cell_length_b                   10.9891(7)
_cell_length_c                   11.0273(7)
_cell_measurement_reflns_used    6997
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      2.6
_cell_volume                     1018.67(11)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8712
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.487
_exptl_absorpt_correction_T_max  0.663
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.527
_refine_ls_extinction_coef       0.0115(4)
_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   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4001
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0190
_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^)+(0.0244P)^2^+1.3243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0502
_reflns_number_gt                3818
_reflns_number_total             4001
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2468.cif
_cod_data_source_block           I
_cod_original_cell_volume        1018.70(10)
_cod_database_code               2215018
_cod_database_fobs_code          2215018