Cobalt(II) trisodium hexamolybdoperiodate tetradecahydrate
Rosu, Cristina; Dickman, Michael H.; Acta Crystallographica Section C 55 (1999) 11–13; doi:10.1107/S0108270198011391

data_2008042
_publ_section_title
;
 Cobalt(II) trisodium hexamolybdoperiodate tetradecahydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              11
_journal_page_last               13
_journal_paper_doi               10.1107/S0108270198011391
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'Co Na3 [I Mo6 O24] , 14H2 O'
_chemical_formula_moiety         '(CoIMo6 Na3 O24). 14 H2  O'
_chemical_formula_sum            'Co H28 I Mo6 Na3 O38'
_chemical_formula_weight         1466.66
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   11.87690(10)
_cell_length_b                   11.87690(10)
_cell_length_c                   23.0394(4)
_cell_measurement_reflns_used    8108
_cell_measurement_temperature    228(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.17
_cell_volume                     2814.54(6)
_computing_cell_refinement       'SAINT (Siemens, 199?)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      228(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0130
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            9368
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.339
_exptl_absorpt_correction_T_max  0.51
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type
'semi-empirical from equivalents (Blessing, 1995)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    2.596
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Rhomboid
_exptl_crystal_F_000             2091
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.745
_refine_diff_density_min         -1.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.167
_refine_ls_goodness_of_fit_obs   1.181
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_restrained_S_obs      1.181
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_obs          0.0334
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0500P)^2^+32.8000P] where P(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1024
_refine_ls_wR_factor_obs         0.0997
_reflns_number_observed          795
_reflns_number_total             854
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1375.cif
_cod_data_source_block           cx
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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_enum 1527 2010-12-29 10:47:43Z saulius 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0500P)^2^+32.8000P] 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^)+(0.0500P)^2^+32.8000P] where P(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Co I Mo6 Na3 O38 H28'
_cod_database_code               2008042