Octasodium hexatungstomanganate(IV) octadecahydrate
Nolan, Annette L.; Burns, Robert C.; Lawrance, Geoffrey A.; Craig, Donald C.; Acta Crystallographica Section C 56 (2000) 729–730; doi:10.1107/S010827010000408X

data_2011182
_publ_section_title
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 Octasodium hexatungstomanganate(IV) octadecahydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              729
_journal_page_last               730
_journal_paper_doi               10.1107/S010827010000408X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'Na8 (Mn W6 O24) , 18H2 O'
_chemical_formula_moiety         '8Na 1+, Mn1 O24 W6 8-, 18H2 O1'
_chemical_formula_sum            'H36 Mn Na8 O42 W6'
_chemical_formula_weight         2050.22
_chemical_name_systematic
;
octasodium hexatungstomanganate(IV) octadecahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 120.80(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.686(12)
_cell_length_b                   11.671(6)
_cell_length_c                   16.667(18)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1953(3)
_computing_cell_refinement       'Please specify'
_computing_data_collection       'Please specify'
_computing_data_reduction        'local software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q-2\q
_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  .000
_diffrn_reflns_av_sigmaI/netI    .059
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3423
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    18.089
_exptl_absorpt_correction_T_max  .46
_exptl_absorpt_correction_T_min  .06
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    3.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1858
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .03
_refine_diff_density_max         2.458
_refine_diff_density_min         -2.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .963
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .047
_refine_ls_R_factor_gt           .038
_refine_ls_shift/su_max          .185
_refine_ls_shift/su_mean         .013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .123
_refine_ls_wR_factor_ref         .120
_reflns_number_gt                3017
_reflns_number_total             3423
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1280.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^)+(0.1P)^2^] 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^)+(0.1P)^2^] 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      'P 21/c'
_cod_database_code               2011182
_cod_database_fobs_code          2011182