Peculiar Reactivity of Isothiocyanates with Pentaphenylborole.
Huang, Kexuan; Martin, Caleb D.; Inorganic chemistry 55 (2015) 330–; doi:10.1021/acs.inorgchem.5b02469

data_4344858
_publ_section_title
;
 Peculiar Reactivity of Isothiocyanates with Pentaphenylborole.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              330
_journal_paper_doi               10.1021/acs.inorgchem.5b02469
_journal_volume                  55
_journal_year                    2015
_chemical_formula_sum            'C50 H39 B N2 O2 S2'
_chemical_formula_weight         774.76
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_gamma                90
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_cell_length_a                   14.2991(14)
_cell_length_b                   12.7396(8)
_cell_length_c                   24.5379(14)
_cell_measurement_temperature    150(2)
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_computing_data_collection       'Bruker APEX2'
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
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_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.178
_diffrn_reflns_theta_min         2.291
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_description       plate
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.089
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0864
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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^)+(0.0625P)^2^+3.3996P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_gt                7791
_reflns_number_total             9922
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02469_si_002.cif
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_shelx_estimated_absorpt_t_min   0.966
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_shelx_res_checksum              697
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