[(CH~3~)~2~NH~2~]~4~[H~4~PMo~12~O~40~]Cl~2~·4H~2~O
Wu, Chuan-De; Lu, Can-Zhong; Lin, Xiang; Yang, Wen-Bin; Zhuang, Hong-Hui; Huang, Jin-Shun; Acta Crystallographica Section E 57 (2001) m390–m392; doi:10.1107/S1600536801010467

data_2200408
_publ_section_title
;
 [(CH~3~)~2~NH~2~]~4~[H~4~PMo~12~O~40~]Cl~2~&#x00B7;4H~2~O
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m390
_journal_page_last               m392
_journal_paper_doi               10.1107/S1600536801010467
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '(C2 H6 N H2)4 [H4 P Mo12 O40] Cl2, 4H2 O'
_chemical_formula_moiety
'4C2 H6 N H2 1+, H4 P Mo12 O40 2-, 2Cl 1-, 4H2 O'
_chemical_formula_sum            'C8 H44 Cl2 Mo12 N4 O44 P'
_chemical_formula_weight         2153.62
_chemical_name_systematic
;
tetradimethylammonium hexahydroxytriacontaoxo-
(tetraoxophosphato)dodecamolybdate dichloride
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   14.9803(7)
_cell_length_b                   15.0682(8)
_cell_length_c                   22.6217(12)
_cell_measurement_reflns_used    5625
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      1.62
_cell_volume                     5106.3(5)
_computing_cell_refinement       'SMART and SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'XPREP in SHELXTL (Siemens, 1994)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .987
_diffrn_measured_fraction_theta_max .987
_diffrn_measurement_device_type  'SMART CCD'
_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     .71073
_diffrn_reflns_av_R_equivalents  .0450
_diffrn_reflns_av_sigmaI/netI    .0424
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16093
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    3.086
_exptl_absorpt_correction_T_max  .6383
_exptl_absorpt_correction_T_min  .3077
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4100
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .20
_refine_diff_density_max         .774
_refine_diff_density_min         -1.454
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          .0449
_refine_ls_R_factor_gt           .0338
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0451P)^2^+4.5711P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0898
_reflns_number_gt                3868
_reflns_number_total             4616
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6065.cif
_cod_data_source_block           I
_cod_database_code               2200408
_cod_database_fobs_code          2200408