A coordination chemistry dichotomy for icosahedral carborane-based ligands.
Spokoyny, Alexander M.; Machan, Charles W.; Clingerman, Daniel J.; Rosen, Mari S.; Wiester, Michael J.; Kennedy, Robert D.; Stern, Charlotte L.; Sarjeant, Amy A.; Mirkin, Chad A.; Nature chemistry 3 (2011) 590–596; doi:10.1038/nchem.1088

data_1507964
_publ_section_title
;
 A coordination chemistry dichotomy for icosahedral carborane-based
 ligands.
;
_journal_issue                   8
_journal_name_full               'Nature chemistry'
_journal_page_first              590
_journal_page_last               596
_journal_paper_doi               10.1038/nchem.1088
_journal_volume                  3
_journal_year                    2011
_chemical_formula_sum            'C38 H50 B2 Cl4 F8 P2 Pt S2'
_chemical_formula_weight         1143.35
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                71.6350(10)
_cell_formula_units_Z            2
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_cell_length_b                   12.9626(2)
_cell_length_c                   15.4070(2)
_cell_measurement_reflns_used    9208
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      30.38
_cell_measurement_theta_min      2.78
_cell_volume                     2199.22(5)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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'
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_diffrn_reflns_limit_k_max       18
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_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
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_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.664
_exptl_absorpt_correction_T_max  0.3982
_exptl_absorpt_correction_T_min  0.2728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.48
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_platon_squeeze_details
;
;
_refine_diff_density_max         1.567
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_refine_ls_number_reflns         13225
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_refine_ls_R_factor_all          0.0232
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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^)+(0.0268P)^2^+2.1378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0567
_reflns_number_gt                12404
_reflns_number_total             13225
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_cod_data_source_file            nchem.1088-s15.cif
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_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1507964