A twelve-coordinated iodide in a cuboctahedral silver(i) skeleton.
Liao, Jian-Hong; Latouche, Camille; Li, Bing; Kahlal, Samia; Saillard, Jean-Yves; Liu, C. W.; Inorganic chemistry 53 (2014) 2260–2267; doi:10.1021/ic402960e

data_4337264
_publ_section_title
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 A twelve-coordinated iodide in a cuboctahedral silver(i) skeleton.
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_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2260
_journal_page_last               2267
_journal_paper_doi               10.1021/ic402960e
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C96 H108 Ag8 Br F6 P7 S12'
_chemical_formula_weight         2920.20
_chemical_name_systematic
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 ? 
;
_space_group_IT_number           2
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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_beta                 86.766(3)
_cell_angle_gamma                79.957(3)
_cell_formula_units_Z            1
_cell_length_a                   12.7022(18)
_cell_length_b                   15.623(2)
_cell_length_c                   15.907(2)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.18
_cell_volume                     2815.6(6)
_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'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    2.089
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.5041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1446
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         9898
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_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0957
_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^)+(0.0735P)^2^+80.6814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2189
_refine_ls_wR_factor_ref         0.2370
_reflns_number_gt                7817
_reflns_number_total             9898
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402960e_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2815.5(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4337264