Crystal structure of diammonium hexaaquazinc(II) bis[(?12-molybdato)-tetracosa(?2-oxo)-dodecaoxo-dodecatungsten] — ammonia — water (1:4:36), [NH4]2[Zn(H2O)6][(MoW12O40)2] • 4NH3 • 36H2O
Hai-Xing Liu; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 441–; doi:

data_8103263
_publ_section_title
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 Crystal structure of diammonium hexaaquazinc(II)
 bis[(?12-molybdato)-tetracosa(?2-oxo)-dodecaoxo-dodecatungsten] ---
 ammonia --- water (1:4:36), [NH4]2[Zn(H2O)6][(MoW12O40)2] &#x2022; 4NH3
 &#x2022; 36H2O
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_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              441
_journal_volume                  226
_journal_year                    2011
_chemical_formula_sum            'H104 Mo2 N6 O122 W24 Zn'
_chemical_formula_weight         6810.54
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                   22.540(2)
_cell_length_b                   22.540(2)
_cell_length_c                   22.540(2)
_cell_measurement_reflns_used    3644
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.302
_cell_measurement_theta_min      2.562
_cell_volume                     11451.5(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0798
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11936
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    24.534
_exptl_absorpt_correction_T_max  0.2162
_exptl_absorpt_correction_T_min  0.1928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    3.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             12048
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.451
_refine_diff_density_min         -3.463
_refine_diff_density_rms         0.359
_refine_ls_extinction_coef       0.000020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.314
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.314
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0390P)^2^+2504.4106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                488
_reflns_number_total             568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            710062.cff
_cod_data_source_block           081125g
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        11452(2)
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               8103263