An Unusual Bismuth Ethanedisulfonate Network
Gschwind, Fabienne; Jansen, Martin; Crystals 2 (2012) 1374–1381; doi:10.3390/cryst2041374

data_1508501
_publ_section_title
;
 An Unusual Bismuth Ethanedisulfonate Network
;
_journal_issue                   4
_journal_name_full               Crystals
_journal_page_first              1374
_journal_page_last               1381
_journal_paper_doi               10.3390/cryst2041374
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'C3 H10 Bi O11 S3'
_chemical_formula_sum            'C3 H10 Bi O11 S3'
_chemical_formula_weight         527.27
_chemical_name_systematic        bismuthethandisulfonato
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-03-29 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 115.15(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.601(2)
_cell_length_b                   10.390(2)
_cell_length_c                   10.498(2)
_cell_measurement_reflns_used    12498
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.73
_cell_measurement_theta_min      1.94
_cell_volume                     1145.4(5)
_computing_cell_refinement       Xred
_computing_data_collection       stoe
_computing_data_reduction        Xred
_computing_molecular_graphics    Diamond
_computing_publication_material  Word
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10299
_diffrn_reflns_theta_full        29.45
_diffrn_reflns_theta_max         29.45
_diffrn_reflns_theta_min         1.94
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    15.994
_exptl_absorpt_correction_T_max  0.264
_exptl_absorpt_correction_T_min  0.141
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.058
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             988
_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.902
_refine_diff_density_min         -1.836
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3144
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      2.504
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0160P)^2^+1.3729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0492
_reflns_number_gt                2718
_reflns_number_total             3179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            crystals-02-01374-s002.cif
_cod_data_source_block           50
_cod_original_cell_volume        1145.3(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1508501