Dihydrogen Bond Interaction Induced Separation of Hexane Isomers by Self-Assembled Carborane Metallacycles.
Cui, Peng-Fei; Lin, Yue-Jian; Li, Zhen-Hua; Jin, Guo-Xin; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c03176

data_4134764
_publ_section_title
;
 Dihydrogen Bond Interaction Induced Separation of Hexane Isomers by
 Self-Assembled Carborane Metallacycles.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c03176
_journal_year                    2020
_chemical_formula_sum            'C101 H163 B20 F12 Ir4 N17 O19 S8'
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_space_group_crystal_system      monoclinic
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_cell_length_c                   26.393(2)
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_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_reflns_av_R_equivalents  0.0537
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_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       39
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_exptl_absorpt_coefficient_mu    6.427
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1326P)^2^+448.6870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             27356
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c03176_si_006.cif
_cod_data_source_block           platon_sq
_cod_original_cell_volume        25880(3)
_cod_original_sg_symbol_H-M      'C 2/c'
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_shelx_estimated_absorpt_t_min   0.183
_shelx_estimated_absorpt_t_max   0.426
_shelx_res_checksum              8783
_shelx_hkl_checksum              99669
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