Monopotassium monosodium hexahydrogen α-hexamolybdoplatinate(IV) hexahydrate
Lee, Uk; Joo, Hea-Chung; Acta Crystallographica Section E 62 (2006) i231–i233; doi:10.1107/S1600536806043157

data_2211030
_publ_section_title
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 Monopotassium monosodium hexahydrogen \a-hexamolybdoplatinate(IV)
 hexahydrate
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_journal_coeditor_code           HB2172
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i231
_journal_page_last               i233
_journal_paper_doi               10.1107/S1600536806043157
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'K Na [H6 Pt Mo6 O24], 6H2 O'
_chemical_formula_moiety         '(K +) (Na +), H6 O24 Mo6 2-, 6H2 O'
_chemical_formula_sum            'H18 K Mo6 Na O30 Pt'
_chemical_formula_weight         1330.96
_chemical_name_systematic
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Monopotassium monosodium hexahydrogen \a-hexamolybdoplatinate(IV) hexahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                62.96(3)
_cell_angle_beta                 75.36(3)
_cell_angle_gamma                75.12(3)
_cell_formula_units_Z            2
_cell_length_a                   10.080(2)
_cell_length_b                   12.146(2)
_cell_length_c                   12.486(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      10.5
_cell_measurement_theta_min      9.6
_cell_volume                     1299.4(6)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe  & Cie, 1996)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1996)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe Stadi-4'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5930
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        4.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.458
_exptl_absorpt_correction_T_max  0.462
_exptl_absorpt_correction_T_min  0.239
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    3.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal block'
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.249
_refine_diff_density_min         -1.795
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         5930
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+7.2205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                5381
_reflns_number_total             5930
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2172.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
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_cod_database_code               2211030
_cod_database_fobs_code          2211030