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_4311689
_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         'C7 H14 Bi N O2 S2'
_chemical_formula_sum            'C7 H14 Bi N O2 S2'
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_chemical_name_systematic
;

 ?

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_cell_length_c                   9.510(6)
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_computing_cell_refinement       'MSC/AFC Diffractometer Control'
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;

teXsan for Windows version 1.05 (MSC, 1997-1999)

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;

SIR92 (Altomare, et. al. 1994)

;
_diffrn_ambient_temperature      293(2)
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_diffrn_measurement_device       'Rigaku AFC5R'
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_diffrn_orient_matrix_UB_33      -0.02267
_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  0.0698
_diffrn_reflns_av_sigmaI/netI    0.0274
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_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1096
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        63.88
_diffrn_reflns_theta_max         63.88
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_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;

North,Phillips & Matthews, 1968

;
_exptl_crystal_colour            'light yellow'
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_exptl_crystal_description       'cut from a needle'
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_exptl_crystal_size_max          0.16
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_refine_diff_density_min         -1.942
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_refine_ls_abs_structure_details
;

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

;
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1026
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0773P)^2^+12.7585P] where P=(Fo^2^+2Fc^2^)/3

;
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                988
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049594nsi20040326_094550_2.cif
_cod_data_source_block           nadia11b
_cod_original_cell_volume        580.3(7)
_cod_original_sg_symbol_Hall     'P 2yb '
_cod_original_sg_symbol_H-M      'P 21 '
_cod_database_code               4311689