A drastic substituent effect on the emission properties of quinone diimine models and valuable insight into the excited states of emeraldine
Abdelhameed, Mohammed; Langlois, Adam; Fortin, Daniel; Karsenti, Paul-Ludovic; Harvey, Pierre D.; Chemical Communications (Cambridge, United Kingdom) 50 (2014) 11214–11217; doi:10.1039/c4cc05178e

data_7115646
_publ_section_title
;
 A drastic substituent effect on the emission properties of quinone
 diimine models and valuable insight into the excited states of emeraldine
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   76
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              11214
_journal_page_last               11217
_journal_paper_doi               10.1039/c4cc05178e
_journal_volume                  50
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C28 H30 N2 Si2'
_chemical_formula_sum            'C50 H56 N4 Si4'
_chemical_formula_weight         825.37
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
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_audit_creation_date             2014-06-26T15:42:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.53(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   10.739(4)
_cell_length_c                   18.125(8)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      30
_cell_measurement_wavelength     1.54176
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_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54176
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.052
_diffrn_reflns_limit_h_max       16
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4885
_diffrn_reflns_theta_full        70
_diffrn_reflns_theta_max         70.02
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  0.8769
_exptl_absorpt_correction_T_min  0.7291
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'psi scan'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.44
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_refine_diff_density_rms         0.06
_refine_ls_extinction_coef       0.0044(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.2092
_refine_ls_R_factor_gt           0.1051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1993P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2971
_refine_ls_wR_factor_ref         0.3591
_reflns_number_gt                1802
_reflns_number_total             4885
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05178e2.cif
_cod_data_source_block           tetrah
_cod_original_cell_volume        2616.6(17)
_cod_database_code               7115646