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_4134762
_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            'C112 H152 B20 Ir4 N8 O8 S4'
_chemical_formula_weight         2851.65
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   30.6044(14)
_cell_measurement_reflns_used    9441
_cell_measurement_temperature    173(2)
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_cell_measurement_theta_min      3.74
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
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_diffrn_reflns_av_R_equivalents  0.0820
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         54.971
_diffrn_reflns_theta_min         3.043
_exptl_absorpt_coefficient_mu    6.231
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0926
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_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0567P)^2^+126.4669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
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_reflns_number_total             11494
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c03176_si_003.cif
_cod_data_source_block           platon_sq
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_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.328
_shelx_estimated_absorpt_t_max   0.522
_shelx_res_checksum              57034
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