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_7228830
_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         'C290 H376 N4'
_chemical_formula_sum            'C290 H380 N4 O4'
_chemical_formula_weight         3985.98
_chemical_name_systematic
;
 ?
;
_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
_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             2016-04-18T10:33:53-00:00
_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                 104.497(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.6056(17)
_cell_length_b                   18.2484(16)
_cell_length_c                   36.537(3)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.3347
_cell_measurement_theta_min      2.4382
_cell_measurement_wavelength     0.71073
_cell_volume                     12655.7(19)
_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)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.842
_diffrn_measured_fraction_theta_max 0.815
_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      0.443289E-1
_diffrn_orient_matrix_UB_12      -0.126619E-1
_diffrn_orient_matrix_UB_13      -0.744116E-2
_diffrn_orient_matrix_UB_21      -0.262867E-1
_diffrn_orient_matrix_UB_22      0.106012E-2
_diffrn_orient_matrix_UB_23      -0.272628E-1
_diffrn_orient_matrix_UB_31      0.110502E-1
_diffrn_orient_matrix_UB_32      0.533161E-1
_diffrn_orient_matrix_UB_33      -0.122509E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1455
_diffrn_reflns_av_unetI/netI     0.3379
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            101846
_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        25
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.07
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    0.06
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4360
_exptl_crystal_size_max          0.929
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0011(4)
_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   1.273
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1151
_refine_ls_number_reflns         21121
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.304
_refine_ls_R_factor_all          0.4324
_refine_ls_R_factor_gt           0.1936
_refine_ls_shift/su_max          0.016
_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          0.4267
_refine_ls_wR_factor_ref         0.5163
_reflns_number_gt                6028
_reflns_number_total             21121
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c7cp04102k2.cif
_cod_data_source_block           mo_harvey_2hl81_0m
_cod_original_cell_volume        12655.6(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7228830