Tetraimidazolium hexa-μ~4~-oxido-dodeca-μ~2~-oxido-dodecaoxidohexaarsenate(III)hexamolybdenum(VI)cuprate(II)
Liu, Meiduo; Su, Zhanhua; Shang, Yongchen; Acta Crystallographica Section E 66 (2010) m1308–; doi:10.1107/S1600536810037414

data_2227634
_publ_section_title
;
 Tetraimidazolium
 hexa-\m~4~-oxido-dodeca-\m~2~-oxido-dodecaoxidohexaarsenate(III)hexamolybdenum(VI)cuprate(II)
;
_journal_coeditor_code           HY2352
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1308
_journal_paper_doi               10.1107/S1600536810037414
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C3 H5 N2)4 [As6 Cu Mo6 O30]'
_chemical_formula_moiety         '4(C3 H5 N2 +), As6 Cu Mo6 O30 4-'
_chemical_formula_sum            'C12 H20 As6 Cu Mo6 N8 O30'
_chemical_formula_weight         1845.07
_chemical_name_systematic
;
Tetraimidazolium hexa-\m~4~-oxido-dodeca-\m~2~-oxido-
dodecaoxidohexaarsenate(III)hexamolybdenum(VI)cuprate(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 106.7470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.5696(7)
_cell_length_b                   19.2842(12)
_cell_length_c                   10.4678(7)
_cell_measurement_reflns_used    4555
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.29
_cell_volume                     2043.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12666
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    7.223
_exptl_absorpt_correction_T_max  0.3260
_exptl_absorpt_correction_T_min  0.2369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.999
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1734
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.562
_refine_diff_density_min         -1.941
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4906
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0298
_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^)+(0.0338P)^2^+2.1525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                4057
_reflns_number_total             4906
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hy2352.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227634
_cod_database_fobs_code          2227634