Solvation of the Bismuth(III) Ion by Water, Dimethyl Sulfoxide, N,N'-Dimethylpropyleneurea, and N,N-Dimethylthioformamide. An EXAFS, Large-Angle X-ray Scattering, and Crystallographic Structural Study
Jan Näslund; Ingmar Persson; Magnus Sandstrom; Inorganic Chemistry 39 (2000) 4012–4021; doi:10.1021/ic000022m

data_4321294
_publ_contact_author
;
    Prof. Ingmar Persson
    Department of Chemistry, SLU
    P.O.Box 7015
    SE-750 07 Uppsala
    Sweden
;
_publ_contact_author_email       Ingmar.Persson@kemi.slu.se
_publ_contact_author_fax         '+46 18 673476'
_publ_contact_author_phone       '+46 18 671547'
_publ_section_title
;
 Solvation of the Bismuth(III) Ion by Water, Dimethyl Sulfoxide,
 N,N'-Dimethylpropyleneurea, and N,N-Dimethylthioformamide. An EXAFS,
 Large-Angle X-ray Scattering, and Crystallographic Structural Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4012
_journal_page_last               4021
_journal_paper_doi               10.1021/ic000022m
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C3 H18 Bi F9 O18 S3'
_chemical_formula_weight         818.33
_chemical_name_systematic
; 
 nonaaquabismuth(III) trifluorormethanesulfonate 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXl97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   13.837(2)
_cell_length_b                   13.837(2)
_cell_length_c                   7.4070(10)
_cell_measurement_reflns_used    2276
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      0
_cell_volume                     1228.2(3)
_computing_cell_refinement       Siemens
_computing_data_collection       Siemens
_computing_data_reduction        'Siemens SHELXTL PLUS'
_computing_molecular_graphics    'Siemens SHELXTL PLUS'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL PLUS'
_computing_structure_solution    'Siemens SHELXTL PLUS'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'scintillation counter on syntex P21'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5507
_diffrn_reflns_theta_full        34.98
_diffrn_reflns_theta_max         34.98
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        2.82
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.570
_exptl_absorpt_correction_T_max  0.255
_exptl_absorpt_correction_T_min  0.195
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Siemens XEMP'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sphere
_exptl_crystal_F_000             784
_exptl_crystal_size_rad          0.21
_refine_diff_density_max         2.893
_refine_diff_density_min         -1.470
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       0.0000(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         1918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.00
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo^2^)+0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0331
_refine_ls_wR_factor_ref         0.0417
_reflns_number_gt                1419
_reflns_number_total             1918
_reflns_threshold_expression     >6.0sigma(F)
_cod_data_source_file            ic000022m_2.cif
_cod_data_source_block           biaqlist
_cod_database_code               4321294