Identification, Isolation, and Characterization of Cysteinate and Thiolactate Complexes of Bismuth
Glen G. Briand; Neil Burford; Melanie D. Eelman; Nadia Aumeerally; Luke Chen; T. Stanley Cameron; Katherine N. Robertson; Inorganic Chemistry 43 (2004) 6495–6500; doi:10.1021/ic049594n

data_4311688
_publ_contact_author_address
;
Department of Chemistry
Dalhousie University
Halifax, Nova Scotia
B3H 4J3
;
_publ_contact_author_email       ' neil.burford@dal.ca '
_publ_contact_author_fax         ' (902) 494-1310 '
_publ_contact_author_name        ' Neil Burford'
_publ_contact_author_phone       ' (902) 494-3190 '
_publ_section_title
;
 Identification, Isolation, and Characterization of Cysteinate and
 Thiolactate Complexes of Bismuth
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6495
_journal_page_last               6500
_journal_paper_doi               10.1021/ic049594n
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C3 H4 Bi Cl2 O2 S, K'
_chemical_formula_sum            'C3 H4 Bi Cl2 K O2 S'
_chemical_formula_weight         423.11
_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_date             2004-03-12
_audit_creation_method           'by teXsan for Windows v1.06'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.17(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.822(3)
_cell_length_b                   14.475(3)
_cell_length_c                   8.629(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      38.7
_cell_measurement_theta_min      33.0
_cell_volume                     922.8(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction
;

teXsan for Windows version 1.06 (MSC, 1997-1999)

;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;

SIR92 (Altomare, et. al. 1994)

;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.07624
_diffrn_orient_matrix_UB_12      0.00716
_diffrn_orient_matrix_UB_13      -0.07232
_diffrn_orient_matrix_UB_21      -0.10898
_diffrn_orient_matrix_UB_22      -0.01064
_diffrn_orient_matrix_UB_23      -0.09880
_diffrn_orient_matrix_UB_31      -0.02513
_diffrn_orient_matrix_UB_32      0.06788
_diffrn_orient_matrix_UB_33      -0.00786
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_av_sigmaI/netI    0.0913
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1622
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        65.04
_diffrn_reflns_theta_max         65.04
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0.07
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    48.727
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;

North,Phillips & Matthews, 1968

;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.045
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'cut from a needle'
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.120
_refine_diff_density_min         -2.878
_refine_diff_density_rms         0.425
_refine_ls_extinction_coef       0.00081(18)
_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   1.036
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1546
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;

w=1/[\s^2^(Fo^2^)+(0.1111P)^2^+19.7723P] where P=(Fo^2^+2Fc^2^)/3

;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1923
_reflns_number_gt                938
_reflns_number_total             1546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049594nsi20040326_094550_1.cif
_cod_data_source_block           luke1b
_cod_original_cell_volume        922.8(4)
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               4311688