Bis(tetramethylammonium) hexamolybdate hydrate, [(CH~3~)~4~N]~2~[Mo~6~O~19~]·H~2~O
Strukan, Neven; Cindrić, Marina; Devčić, Maja; Giester, Gerald; Kamenar, Boris; Acta Crystallographica Section C 56 (2000) e278–e279; doi:10.1107/S0108270100007630

data_2011173
_publ_section_title
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 Bis(tetramethylammonium) hexamolybdate hydrate,
 [(CH~3~)~4~N]~2~[Mo~6~O~19~]&#x00B7;H~2~O
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e278
_journal_page_last               e279
_journal_paper_doi               10.1107/S0108270100007630
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '(C4 H12 N)2 [Mo6 O19], H2 O'
_chemical_formula_moiety         '2C4 H12 N 1+, Mo6 O19 2-, H2 O'
_chemical_formula_structural     '((C H3)4 N)2 (Mo6 O19) (H2 O)'
_chemical_formula_sum            'C8 H26 Mo6 N2 O20'
_chemical_formula_weight         1045.93
_chemical_name_systematic
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tetramethylammonium hexamolybdate hydrate
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_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.824(5)
_cell_length_b                   13.824(5)
_cell_length_c                   13.824(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2641.8(17)
_computing_cell_refinement       DENZO
_computing_data_collection       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        DENZO
_computing_molecular_graphics
'PLUTON (Speck, 1982) and ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '2\% \f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .020
_diffrn_reflns_av_sigmaI/netI    .0262
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            702
_diffrn_reflns_theta_max         34.28
_diffrn_reflns_theta_min         4.17
_exptl_absorpt_coefficient_mu    2.846
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .22
_refine_diff_density_max         .629
_refine_diff_density_min         -.509
_refine_ls_extinction_coef       8.0E-4(18)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          .031
_refine_ls_R_factor_gt           .025
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0238P)^2^+6.8529P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .064
_reflns_number_gt                273
_reflns_number_total             320
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0194.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0238P)^2^+6.8529P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0238P)^2^+6.8529P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2011173
_cod_database_fobs_code          2011173