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_4321293
_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            'C36 H72 Bi Cl3 N12 O18'
_chemical_formula_weight         1276.37
_chemical_name_systematic
; 
 hexakis dimethylpropylenurea bismuth(III) perchlorate 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.9390(10)
_cell_angle_beta                 103.9280(10)
_cell_angle_gamma                103.9360(10)
_cell_formula_units_Z            2
_cell_length_a                   14.4290(10)
_cell_length_b                   14.4264(10)
_cell_length_c                   14.4206(10)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    566(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      0
_cell_volume                     2681.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      566(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.1017
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14226
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    3.510
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.619
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         9866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.1469
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0941P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1819
_reflns_number_gt                4264
_reflns_number_total             9866
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000022m_1.cif
_cod_data_source_block           bidmpu0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C36 H72  Bi Cl3 N12 O18'
_cod_database_code               4321293