Two-Photon Absorption Properties of Multipolar Triarylamino/ Tosylamido 1,1,4,4-Tetracyanobutadienes
Ripoche, Nicolas; Betou, Marie; Philippe, Clotilde; Trolez, Yann; Mongin, Olivier; Dudek, Marta; Pokladek, Ziemowit; Matczyszyn, Katarzyna; Samoc, Marek; Sahnoune, Hiba; Halet, Jean-François; Roisnel, Thierry; Toupet, Loic; Cordier, Marie; Moxey, Graeme; Humphrey, Mark G.; Paul, Frédéric; Physical Chemistry Chemical Physics  (2021) –; doi:10.1039/D1CP03346H

data_7243523
_publ_section_title
;
 Two-Photon Absorption Properties of Multipolar Triarylamino/ Tosylamido
 1,1,4,4-Tetracyanobutadienes
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D1CP03346H
_journal_year                    2021
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C84 H54 N16 O6 S3'
_chemical_formula_sum            'C84 H54 N16 O6 S3'
_chemical_formula_weight         1479.61
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-04-28 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   21.023(2)
_cell_length_b                   21.023
_cell_length_c                   30.595(3)
_cell_measurement_reflns_used    7987
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.4763
_cell_measurement_theta_min      2.3343
_cell_measurement_wavelength     0.71073
_cell_volume                     11710.4(16)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0045946
_diffrn_orient_matrix_UB_12      0.0428386
_diffrn_orient_matrix_UB_13      0.0168771
_diffrn_orient_matrix_UB_21      -0.0521135
_diffrn_orient_matrix_UB_22      -0.0152806
_diffrn_orient_matrix_UB_23      -0.0071979
_diffrn_orient_matrix_UB_31      -0.0167342
_diffrn_orient_matrix_UB_32      -0.0307948
_diffrn_orient_matrix_UB_33      0.0270494
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            13829
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         3.034
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       prism
_exptl_crystal_F_000             4596
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+28.0606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1641
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4152
_reflns_number_total             5970
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1cp03346h2.cif
_cod_data_source_block           CP1056
_cod_original_cell_volume        11710(3)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7243523
_shelx_res_checksum              21029
_shelx_hkl_checksum              66631
_shelx_fab_checksum              89172