Preparation and Characterization of Novel Inorganic-Organic Hybrid Materials Containing Rare, Mixed-Halide Anions of Bismuth(III)
Goforth, Andrea M.; Smith, Mark D.; Peterson, Jr, LeRoy; zur Loye, Hans-Conrad; Inorganic Chemistry 43 (2004) 7042–7049; doi:10.1021/ic049212d

data_4311921
_publ_section_title
;
 Preparation and Characterization of Novel Inorganic-Organic Hybrid
 Materials Containing Rare, Mixed-Halide Anions of Bismuth(III)
;
_journal_issue                   22
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7042
_journal_page_last               7049
_journal_paper_doi               10.1021/ic049212d
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C26 H56 Bi2 Cl6.17 I3.83 N4'
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_chemical_name_systematic        ?
_space_group_IT_number           14
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_cell_length_a                   14.9471(7)
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_cell_measurement_reflns_used    4937
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.918
_cell_measurement_theta_min      2.332
_cell_volume                     2284.84(19)
_computing_cell_refinement       'SAINT+ NT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART NT V5.625 (Bruker, 1998)'
_computing_data_reduction        'SAINT+ NT V6.22'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15775
_diffrn_reflns_theta_full        24.11
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_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    10.662
_exptl_absorpt_correction_T_max  0.7404
_exptl_absorpt_correction_T_min  0.2026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.249
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_refine_ls_R_factor_all          0.0621
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
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_reflns_number_gt                2719
_reflns_number_total             3632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049212dsi20040617_104337.cif
_cod_data_source_block           a2029a2a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_cell_volume        2284.83(19)
_cod_database_code               4311921