Incorporating two different chromophores onto a silicon atom: the crystal structure and photophysical properties of 9-{4-[(9,9-dimethyl-9<i>H</i>-fluoren-2-yl)dimethylsilyl]phenyl}-9<i>H</i>-carbazole
Lee, Ah-Rang; Han, Won-Sik; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615002624

data_2019868
_publ_section_title
;
 Incorporating two different chromophores onto a silicon atom: the crystal
 structure and photophysical properties of
 9-{4-[(9,9-dimethyl-9<i>H</i>-fluoren-2-yl)dimethylsilyl]phenyl}-9<i>H</i>-carbazole
;
_journal_coeditor_code           LY3008
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615002624
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C35 H31 N Si'
_chemical_formula_moiety         'C35 H31 N Si'
_chemical_formula_sum            'C35 H31 N Si'
_chemical_formula_weight         493.70
_chemical_name_systematic
9-{4-[(9,9-Dimethyl-9<i>H</i>-fluoren-2-yl)dimethylsilyl]phenyl}-9<i>H</i>-carbazole
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/5
_cell_angle_alpha                90
_cell_angle_beta                 92.817(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8008(15)
_cell_length_b                   9.5323(11)
_cell_length_c                   22.906(3)
_cell_measurement_reflns_used    1766
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.164
_cell_measurement_theta_min      2.315
_cell_volume                     2791.6(6)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1052
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            28211
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.304
_diffrn_reflns_theta_min         1.593
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.215
_refine_ls_extinction_coef       0.0068(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2014 (Sheldrick, 2015)'
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         6938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.2061
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0782P)^2^+0.6079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.2215
_reflns_number_gt                2492
_reflns_number_total             6938
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ly3008sup1.cf
_cod_data_source_block           I
_cod_database_code               2019868
_cod_database_fobs_code          2019868
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.993
_shelx_hkl_checksum              27688
_shelx_res_checksum              42156
_shelxl_version_number           2014/5