Rendering cross-conjugated azophenine derivatives emissive to probe the silent photophysical properties of emeraldine
Lei, Hu; Langlois, Adam; Fortin, Daniel; Karsenti, Paul-Ludovic; Aly, Shawkat M.; Harvey, Pierre D.; Phys. Chem. Chem. Phys.  (2017) –; doi:10.1039/C7CP04102K

data_7228829
_publ_section_title
;
 Rendering cross-conjugated azophenine derivatives emissive to probe the
 silent photophysical properties of emeraldine
;
_journal_name_full               'Phys. Chem. Chem. Phys.'
_journal_paper_doi               10.1039/C7CP04102K
_journal_year                    2017
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C52 H64 N4 O4 Si4'
_chemical_formula_sum            'C52 H64 N4 O2 Si4'
_chemical_formula_weight         889.43
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2016-04-19T09:59:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-07-25 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.956(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   38.446(2)
_cell_length_b                   5.7728(3)
_cell_length_c                   26.2153(14)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      70.6771
_cell_measurement_theta_min      2.356
_cell_measurement_wavelength     1.54186
_cell_volume                     5670.1(5)
_computing_cell_refinement       'SAINT V8.27B integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      -0.117679E-1
_diffrn_orient_matrix_UB_12      0.155395
_diffrn_orient_matrix_UB_13      -0.503644E-2
_diffrn_orient_matrix_UB_21      -0.156634E-1
_diffrn_orient_matrix_UB_22      -0.455168E-1
_diffrn_orient_matrix_UB_23      0.24087E-1
_diffrn_orient_matrix_UB_31      0.180845E-1
_diffrn_orient_matrix_UB_32      0.61695E-1
_diffrn_orient_matrix_UB_33      0.304563E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2965
_diffrn_reflns_av_unetI/netI     0.1705
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33991
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        70
_diffrn_reflns_theta_max         72.02
_diffrn_reflns_theta_min         2.36
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.59
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         5394
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.2812
_refine_ls_R_factor_gt           0.1495
_refine_ls_shift/su_max          0.139
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3593
_refine_ls_wR_factor_ref         0.4352
_reflns_number_gt                2156
_reflns_number_total             5394
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c7cp04102k2.cif
_cod_data_source_block           cu_harvey_hu_2hl80_0m
_cod_original_cell_volume        5670.2(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7228829