Disodium chromium(III) hexamolybdoiodate(VII) 24-hydrate, Na~2~Cr[IMo~6~O~24~]·24H~2~O
Rosu, Cristina; Weakley, Timothy J. R.; Acta Crystallographica Section C 56 (2000) e170–e171; doi:10.1107/S0108270100005229

data_2010971
_publ_section_title
;
 Disodium chromium(III) hexamolybdoiodate(VII) 24-hydrate,
 Na~2~Cr[IMo~6~O~24~]&#x00B7;24H~2~O
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e170
_journal_page_last               e171
_journal_paper_doi               10.1107/S0108270100005229
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'Cr Na2  [IMo6 O24], 24H2 O'
_chemical_formula_moiety         'Cr 3+, (Na 1+)2, (I Mo6 O24 5-), 24(H2 O) '
_chemical_formula_sum            'Cr H48 I Mo6 Na2 O48'
_chemical_formula_weight         1616.87
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.931(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3829(7)
_cell_length_b                   14.0871(12)
_cell_length_c                   14.9994(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      14.0
_cell_volume                     2138.3(3)
_computing_cell_refinement       'CAD-4/PC Diffractometer Software'
_computing_data_collection
'CAD-4/PC Diffractometer Software (Enraf-Nonius, 1993)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1997)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .011
_diffrn_reflns_av_sigmaI/netI    .050
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6570
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        .00
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.82
_exptl_absorpt_correction_T_max  .545
_exptl_absorpt_correction_T_min  .480
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.511
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1566.00
_exptl_crystal_size_max          .29
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .18
_refine_diff_density_max         '1.21 (1.07 \%A from I)'
_refine_diff_density_min         '-1.11 (0.79 \%A from Mo1)'
_refine_ls_abs_structure_details 'not applicable'
_refine_ls_extinction_coef       5.5E-7(2)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.86
_refine_ls_goodness_of_fit_ref   1.86
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     276
_refine_ls_number_reflns         6210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .046
_refine_ls_R_factor_gt           .034
_refine_ls_shift/su_max          .022
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(I) + (0.020I)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .095
_refine_ls_wR_factor_ref         .050
_reflns_number_gt                4697
_reflns_number_total             6210
_reflns_threshold_expression     I>\s(I)
_cod_data_source_file            qb0206.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2138.2(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'Cr H48 I Mo6 Na2 O48 '
_cod_database_code               2010971
_cod_database_fobs_code          2010971