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_4311690
_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_absolute_configuration ad
_chemical_formula_moiety         'C15 H14 Bi N4 O5 S, N O3, H2 O'
_chemical_formula_sum            'C15 H16 Bi N5 O9 S'
_chemical_formula_weight         651.37
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.39(3)
_cell_angle_beta                 110.01(2)
_cell_angle_gamma                101.34(2)
_cell_formula_units_Z            2
_cell_length_a                   9.219(2)
_cell_length_b                   13.422(4)
_cell_length_c                   8.755(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      19.9
_cell_measurement_theta_min      19.6
_cell_volume                     988.6(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)'
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;

SIR92 (Altomare, et. al. 1994)

;
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.11521
_diffrn_orient_matrix_UB_12      -0.00850
_diffrn_orient_matrix_UB_13      -0.01843
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_diffrn_orient_matrix_UB_22      0.07272
_diffrn_orient_matrix_UB_23      -0.02195
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_diffrn_orient_matrix_UB_32      -0.02289
_diffrn_orient_matrix_UB_33      -0.11933
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1243
_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6116
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        30.15
_diffrn_reflns_theta_max         30.15
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        1.38
_diffrn_standards_interval_count 150
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_exptl_absorpt_coefficient_mu    9.085
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;

DIFABS; Walker & Stuart, 1983

;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.188
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             624.00
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.203
_refine_diff_density_min         -4.076
_refine_diff_density_rms         0.475
_refine_ls_abs_structure_details
;

Flack H D (1983), Acta Cryst. A39, 876-881

;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6110
_refine_ls_number_restraints     143
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;

w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+48.2325P] where P=(Fo^2^+2Fc^2^)/3

;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1977
_reflns_number_gt                3841
_reflns_number_total             6110
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            ic049594nsi20040326_094550_3.cif
_cod_data_source_block           mel23
_cod_original_sg_symbol_Hall     'P 1 '
_cod_original_sg_symbol_H-M      'P 1 '
_cod_original_formula_sum        'C15 H16 Bi N5 O9 S '
_cod_database_code               4311690