Reversible multicomponent self-assembly mediated by bismuth ions.
Johnson, Amber M.; Young, Michael C.; Hooley, Richard J.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 8394–8401; doi:10.1039/c3dt50578b

data_7023041
_publ_section_title
;
 Reversible multicomponent self-assembly mediated by bismuth ions.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8394
_journal_page_last               8401
_journal_paper_doi               10.1039/c3dt50578b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C39.59 H31.71 Bi Cl3 F9 N7.8 O12.05 S3'
_chemical_formula_weight         1391.94
_chemical_name_systematic
;
?
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 92.112(1)
_cell_angle_gamma                96.452(1)
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_cell_length_b                   13.7043(4)
_cell_length_c                   20.0249(6)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.14
_cell_measurement_theta_min      2.25
_cell_volume                     2849.71(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0256
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_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            68323
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_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    3.433
_exptl_absorpt_correction_T_max  0.8001
_exptl_absorpt_correction_T_min  0.3770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             1366
_exptl_crystal_size_max          0.35
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_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.675
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         13040
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_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+3.8749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                12130
_reflns_number_total             13040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50578b.txt
_cod_data_source_block           rhl19_0m
_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 1891 2012-01-12 08:04:46Z andrius 

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_original_formula_sum        'C39.59 H31.71 Bi Cl3 F9 N7.80 O12.05 S3'
_cod_database_code               7023041