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_4134761
_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            'C109 H152 B20 Cl2 Ir4 N8 O5 S4'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 101.203(4)
_cell_angle_gamma                90
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_cell_length_c                   19.1144(15)
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_cell_measurement_theta_max      50.12
_cell_measurement_theta_min      3.08
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_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_type           GaK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_max         56.500
_diffrn_reflns_theta_min         3.431
_exptl_absorpt_coefficient_mu    6.392
_exptl_absorpt_correction_T_max  0.580
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
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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^)+(0.1808P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.3300
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6720
_reflns_number_total             12318
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c03176_si_005.cif
_cod_data_source_block           platon_sq
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4134761
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_shelx_estimated_absorpt_t_min   0.514
_shelx_estimated_absorpt_t_max   0.567
_shelx_res_checksum              95366
_shelx_hkl_checksum              66610
_shelx_fab_checksum              51014