Synthesis of Bi2S3Nanostructures from Bismuth(III) Thiourea and Thiosemicarbazide Complexes
Stavila, Vitalie; Whitmire, Kenton H.; Rusakova, Irene; Chemistry of Materials 21 (2009) 5456–; doi:10.1021/cm902229x

data_4001064
_publ_section_title
;
 Synthesis of Bi2S3Nanostructures from Bismuth(III) Thiourea and
 Thiosemicarbazide Complexes
;
_journal_issue                   22
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5456
_journal_paper_doi               10.1021/cm902229x
_journal_volume                  21
_journal_year                    2009
_chemical_formula_sum            'C78 H64 Bi6 N26 O40 S8'
_chemical_formula_weight         3515.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                78.328(3)
_cell_angle_beta                 75.912(3)
_cell_angle_gamma                72.344(3)
_cell_formula_units_Z            1
_cell_length_a                   11.377(2)
_cell_length_b                   15.472(3)
_cell_length_c                   16.952(3)
_cell_measurement_reflns_used    6110
_cell_measurement_temperature    274(1)
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      2.48
_cell_volume                     2731.1(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      274(1)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.930
_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
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_diffrn_reflns_av_R_equivalents  0.2022
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_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32127
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    9.879
_exptl_absorpt_correction_T_max  0.7525
_exptl_absorpt_correction_T_min  0.3802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Scheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.138
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.12
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_refine_diff_density_max         0.495
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_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
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_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1813
_reflns_number_gt                4899
_reflns_number_total             12764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm902229x_si_003.cif
_cod_data_source_block           Bi-pydc-tu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4001064