The polyoxometallate [(CH~3~)~4~N]~2~[Mo~4~O~10~(OCH~3~)~4~Cl~2~]
Strukan, Neven; Cindrić, Marina; Kajfež, Tanja; Kamenar, Boris; Giester, Gerald; Acta Crystallographica Section C 56 (2000) e443–e444; doi:10.1107/S0108270100012233

data_2011438
_publ_section_title
;
 The polyoxometallate [(CH~3~)~4~N]~2~[Mo~4~O~10~(OCH~3~)~4~Cl~2~]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e443
_journal_page_last               e444
_journal_paper_doi               10.1107/S0108270100012233
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '(C4 H12 N)2 [Mo4 O10 (O C H3)4 Cl2]'
_chemical_formula_moiety         '2((CH3)4 N+),(Mo4 O10 (O CH3)4 Cl2 2-)'
_chemical_formula_structural     '2((CH3)4 N),(Mo4 O10 (O CH3)4 Cl2)'
_chemical_formula_sum            'C12 H36 Cl2 Mo4 N2 O14'
_chemical_formula_weight         887.09
_chemical_name_systematic
;
tetramethylammonium di-chloro-di-\m~2~-oxo-tetra-\m~2~-methoxotetradioxo
-tetramolybdate(VI)
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.810(2)
_cell_length_b                   11.047(2)
_cell_length_c                   15.085(3)
_cell_measurement_reflns_used    6079
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.73
_cell_volume                     1451.4(5)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        DENZO
_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 .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '2\% \f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .016
_diffrn_reflns_av_sigmaI/netI    .0348
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6079
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.931
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.030
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .36
_exptl_crystal_size_min          .35
_refine_diff_density_max         .431
_refine_diff_density_min         -.676
_refine_ls_extinction_coef       .0035(4)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         3568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          .041
_refine_ls_R_factor_gt           .031
_refine_ls_shift/su_max          .034
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0358P)^2^+0.9758P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .079
_reflns_number_gt                3048
_reflns_number_total             3568
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0331.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011438
_cod_database_fobs_code          2011438