Bis(tetramethylammonium) nonadecaoxohexamolybdenum(VI) monohydrate
Wu, Dingming; Wang, Sheng; Lin, Xiang; Lu, Canzhong; Zhuang, Honghui; Acta Crystallographica Section C 56 (2000) e55–e56; doi:10.1107/S0108270100001116

data_2010677
_publ_section_title
;
 Bis(tetramethylammonium) nonadecaoxohexamolybdenum(VI) monohydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e55
_journal_page_last               e56
_journal_paper_doi               10.1107/S0108270100001116
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '(C4 H12 N)2 [Mo6 O19], H2 O1'
_chemical_formula_moiety         '2C4 H12 N 1+, Mo6 O19 2-, H2 O'
_chemical_formula_sum            'C8 H24 Mo6 N2 O20'
_chemical_formula_weight         1043.93
_chemical_name_systematic
;
 Bis(tetramethylammonium)Nonadecaoxohexamolybdenum(VI) Solvate Hydrate
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_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                   13.8148(16)
_cell_length_b                   13.8148(16)
_cell_length_c                   13.8148(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.6
_cell_measurement_theta_min      15.4
_cell_volume                     2636.5(5)
_computing_cell_refinement       'MolEN/VAX (Fair, 1990)'
_computing_data_collection       'Enraf-Nonius CONTROL software'
_computing_data_reduction        'MolEN/VAX (Fair, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 II'
_diffrn_measurement_method       \w-2\q
_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  .047
_diffrn_reflns_av_sigmaI/netI    .0242
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1396
_diffrn_reflns_theta_full        25.88
_diffrn_reflns_theta_max         25.88
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.852
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange--red
_exptl_crystal_density_diffrn    2.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          .53
_exptl_crystal_size_mid          .48
_exptl_crystal_size_min          .45
_refine_diff_density_max         .700
_refine_diff_density_min         -.397
_refine_ls_extinction_coef       .0013(2)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.326
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         167
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.395
_refine_ls_R_factor_all          .039
_refine_ls_R_factor_gt           .034
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0431P)^2^+29.6855P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .095
_reflns_number_gt                149
_reflns_number_total             167
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0170.cif
_cod_data_source_block           I
_cod_database_code               2010677
_cod_database_fobs_code          2010677