Tuning of electronic properties via labile N->B-coordination in conjugated organoboranes
Sandra Schraff; Yu Sun; Frank Pammer; Journal of Materials Chemistry C 5 (2017) 1730–1741; doi:10.1039/C6TC05418H

data_7235199
_publ_section_title
;
 Tuning of electronic properties via labile N->B-coordination in
 conjugated organoboranes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1730
_journal_page_last               1741
_journal_paper_doi               10.1039/C6TC05418H
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C60.5 H63 B2 Cl N6'
_chemical_formula_weight         931.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                69.831(4)
_cell_angle_beta                 78.920(4)
_cell_angle_gamma                85.791(4)
_cell_formula_units_Z            2
_cell_length_a                   13.9954(7)
_cell_length_b                   14.3264(6)
_cell_length_c                   14.4940(7)
_cell_measurement_reflns_used    7460
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.3420
_cell_measurement_theta_min      3.1920
_cell_volume                     2677.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3385
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19208
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.112
_diffrn_reflns_theta_min         3.218
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_description       'transparent prism'
_exptl_crystal_F_000             990
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         10567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+2.7338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1873
_refine_ls_wR_factor_ref         0.1969
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8399
_reflns_number_total             10567
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2017-5-1730.cif
_cod_data_source_block           2
_cod_original_formula_sum        'C60.50 H63 B2 Cl N6'
_cod_database_code               7235199
_shelx_estimated_absorpt_t_min   0.779
_shelx_estimated_absorpt_t_max   0.906
_shelx_res_checksum              98288