Self-reversible thermofluorochromism of D-A-D triphenylamine derivatives and effect of molecular conformation and packing
Kundu, Anu; Karthikeyan, Subramanian; Moon, Dohyun; Anthony, Philip Philip; CrystEngComm  (2017) –; doi:10.1039/C7CE01538K

data_7229303
_publ_section_title
;
 Self-reversible thermofluorochromism of D-A-D triphenylamine derivatives
 and effect of molecular conformation and packing
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01538K
_journal_year                    2017
_chemical_formula_moiety         'C50 H38 N4 O2, 2(C2 H6 O S)'
_chemical_formula_sum            'C54 H50 N4 O4 S2'
_chemical_formula_weight         883.10
_chemical_name_systematic        'Bis-4-methoxy triphenylamine-dicyanophenyl'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-24 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                89.68(3)
_cell_angle_beta                 87.94(3)
_cell_angle_gamma                78.03(3)
_cell_formula_units_Z            1
_cell_length_a                   6.9670(14)
_cell_length_b                   10.922(2)
_cell_length_c                   15.965(3)
_cell_measurement_reflns_used    36733
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      33.679
_cell_measurement_theta_min      0.350
_cell_volume                     1187.6(4)
_computing_cell_refinement       '<i>HKL3000sm</i>(Otwinowski & Minor, 1997)'
_computing_data_collection
'<i>PAL ADSC Quantum-210 ADX Program</i>(Arvai & Nielsen, 1983)'
_computing_data_reduction        '<i>HKL3000sm</i>(Otwinowski & Minor, 1997)'
_computing_molecular_graphics    '<i>DIAMOND</i>(Putz, Brandenburg, 2007)'
_computing_publication_material  '<i>enCIFer 1.5.1</i>'
_computing_structure_refinement  '<i>SHELXL-2014/7</i>(Sheldrick, 2015b)'
_computing_structure_solution    '<i>SHELXT-2014/5</i>(Sheldrick, 2015a)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.610
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12323
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        21.469
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.967
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'<i>HKL3000sm Scalepack(Otwinowski & Minor, 1997)</i>'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       block
_exptl_crystal_F_000             466
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.130(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         6197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.854
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0550
_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^)+(0.0913P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1586
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2910
_reflns_number_total             6197
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01538k2.cif
_cod_data_source_block           SPA113
_cod_database_code               7229303
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.986
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              31301