Polyol‒Metal Complexes. 26. A Three-Dimensional Triply-Connected Alkoxo‒Metal Net in a Carbohydrate‒Bismuth(III) Complex
Klüfers, Peter; Mayer, Peter; Acta Crystallographica Section C 54 (1998) 583–586; doi:10.1107/S0108270197011050

data_2007234
_publ_section_title
;
 Polyol--Metal Complexes. 26. A Three-Dimensional Triply-Connected
 Alkoxo--Metal Net in a Carbohydrate--Bismuth(III) Complex
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              583
_journal_page_last               586
_journal_paper_doi               10.1107/S0108270197011050
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'Na2 [Bi5/3 (C7 H11 O6)2] (O1 H1), 12H2 O1'
_chemical_formula_moiety
'Na2 [Bi1.6667 (C7 H11 O6)2] (O1 H1), 12H2 O1'
_chemical_formula_sum            'C14 H47 Bi1.6667 Na2 O25'
_chemical_formula_weight         1009.792
_chemical_name_systematic
;
Disodium bis(methyl-\a-D-mannopyranosidato(3-))
5/3-bismutate(III) hydroxide dodecahydrate
;
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   21.2245(11)
_cell_length_b                   21.2245(11)
_cell_length_c                   21.2245(11)
_cell_measurement_reflns_used    4816
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      5
_cell_volume                     9561.2(9)
_computing_cell_refinement       'Stoe IPDS software'
_computing_data_collection       'Stoe IPDS software'
_computing_data_reduction        'Stoe IPDS software'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and SCHAKAL (Keller, 1995)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL92 (Sheldrick, 1992)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      250(2)
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44099
_diffrn_reflns_theta_max         25.81
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    9.316
_exptl_absorpt_correction_T_max  0.536
_exptl_absorpt_correction_T_min  0.209
_exptl_absorpt_correction_type   'numerical (IPDS software)'
_exptl_absorpt_process_details   'numerical (IPDS software)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.1045(2)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick-shaped
_exptl_crystal_F_000             5880
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         .618
_refine_diff_density_min         -.487
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   '-0.033(5), 2786 Friedel pairs'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.983
_refine_ls_goodness_of_fit_obs   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6096
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.983
_refine_ls_restrained_S_obs      1.005
_refine_ls_R_factor_all          0.026
_refine_ls_R_factor_obs          .022
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0248P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.043
_refine_ls_wR_factor_obs         .042
_reflns_number_observed          5657
_reflns_number_total             6096
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            jz1224.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0248P)^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^)+(0.0248P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007234