Blue-shifted emission and enhanced quantum efficiency viaπ-bridge elongation in carbazole-carborane dyads.
Wang, Zhaojin; Jiang, Peng; Wang, Tianyu; Moxey, Graeme J.; Cifuentes, Marie P.; Zhang, Chi; Humphrey, Mark G.; Physical chemistry chemical physics : PCCP 18 (2016) 15719–15726; doi:10.1039/c6cp02870e

data_7225336
_publ_section_title
;
 Blue-shifted emission and enhanced quantum efficiency via\p-bridge
 elongation in carbazole-carborane dyads.
;
_journal_issue                   23
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              15719
_journal_page_last               15726
_journal_paper_doi               10.1039/c6cp02870e
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C86 H82 B10 N2'
_chemical_formula_sum            'C86 H82 B10 N2'
_chemical_formula_weight         1251.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-03-04
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-03-04 deposited with the CCDC.
2016-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.228(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.1102(8)
_cell_length_b                   26.5248(7)
_cell_length_c                   21.3634(5)
_cell_measurement_reflns_used    8339
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      69.7450
_cell_measurement_theta_min      2.7840
_cell_volume                     11377.6(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
  1 omega   23.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000   60.0000 66

  2 omega  -35.00   65.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -19.0000   60.0000 100

  3 omega  -35.00   65.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -19.0000  -90.0000 100

  4 omega    1.00   75.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -99.0000  -90.0000 74

  5 omega    9.00  104.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000  150.0000 95

  6 omega  100.00  178.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -180.0000 78

  7 omega   81.00  176.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 95

  8 omega   87.00  178.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  150.0000 91

  9 omega   81.00  176.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 95

 10 omega   39.00  110.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000   90.0000 71

 11 omega   39.00  110.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -180.0000 71

 12 omega   41.00  126.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -120.0000 85

 13 omega   38.00  116.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -30.0000 78

 14 omega   38.00   91.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 53

 15 omega   19.00  103.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000   60.0000 84

 16 omega   19.00  103.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000    0.0000 84

 17 omega    1.00   75.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -99.0000 -150.0000 74

 18 omega   19.00  103.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000  -90.0000 84

 19 omega   91.00  148.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   60.0000 57

 20 omega   91.00  176.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -60.0000 85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0140320000
_diffrn_orient_matrix_UB_12      -0.0569755000
_diffrn_orient_matrix_UB_13      -0.0039034000
_diffrn_orient_matrix_UB_21      -0.0746848000
_diffrn_orient_matrix_UB_22      -0.0099296000
_diffrn_orient_matrix_UB_23      -0.0152246000
_diffrn_orient_matrix_UB_31      0.0108446000
_diffrn_orient_matrix_UB_32      0.0053545000
_diffrn_orient_matrix_UB_33      -0.0704665000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40829
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.286
_diffrn_reflns_theta_min         3.377
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.436
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.731
_exptl_crystal_description       block
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.0533
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         11080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0634
_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^)+(0.1052P)^2^+1.3998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.2023
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7088
_reflns_number_total             11080
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cp02870e2.cif
_cod_data_source_block           GM458
_cod_depositor_comments          'Adding full bibliography for 7225336.cif.'
_cod_database_code               7225336
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4A), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15),
 C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C31(H31),
  C33(H33), C34(H34)
2.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C)
2.c Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3), B4(H4), B5(H5)
;
_shelx_res_checksum              85795
_shelx_hkl_checksum              93674
_shelx_fab_checksum              52610
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'