Spacer group-controlled luminescence and response of C3-symmetric triphenylamine derivatives towards force stimuli
Han, Yanning; Zhang, Tong; Chen, Xinyu; Chen, Qiao; Xue, Pengchong; CrystEngComm 23 (2021) 202–209; doi:10.1039/D0CE01539C

data_7241579
_publ_section_title
;
 Spacer group-controlled luminescence and response of C3-symmetric
 triphenylamine derivatives towards force stimuli
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              202
_journal_page_last               209
_journal_paper_doi               10.1039/D0CE01539C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C45 H30 N4'
_chemical_formula_sum            'C45 H30 N4'
_chemical_formula_weight         626.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-11-27
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2019-12-21 deposited with the CCDC.	2020-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.2313(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4053(2)
_cell_length_b                   32.0280(6)
_cell_length_c                   10.37836(18)
_cell_measurement_reflns_used    6693
_cell_measurement_temperature    136(1)
_cell_measurement_theta_max      73.5640
_cell_measurement_theta_min      2.7060
_cell_volume                     3453.20(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      136(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -52.00  29.00   1.00    5.87    --  -41.61  38.00-120.00   81
  2  \w   -107.00 -22.00   1.00    5.87    --  -41.61 -38.00 -90.00   85
  3  \w    -48.00  28.00   1.00    5.87    --  -41.61  77.00  30.00   76
  4  \w     37.00 132.00   1.00   28.48    --  107.08 -45.00  90.00   95
  5  \w     79.00 173.00   1.00   28.48    --  107.08  30.00 -90.00   94
  6  \w    107.00 178.00   1.00   28.48    --  107.08 125.00-150.00   71
  7  \w     94.00 173.00   1.00   28.48    --  107.08 125.00 150.00   79
  8  \w     24.00  50.00   1.00   28.48    --  107.08 -94.00 150.00   26
  9  \w     56.00  96.00   1.00   28.48    --  107.08 -94.00 150.00   40
 10  \w     46.00 103.00   1.00   28.48    --  107.08 -94.00 -90.00   57
 11  \w     85.00 110.00   1.00   28.48    --  107.08 -94.00 -90.00   25
 12  \w    -77.00 -48.00   1.00    5.87    --  -41.74 -38.00-150.00   29
 13  \w     27.00  75.00   1.00    5.87    --   41.74  38.00  30.00   48
 14  \w      1.00  39.00   1.00    5.87    --   41.74 -99.00 150.00   38
 15  \w     52.00  78.00   1.00    5.87    --   41.74  57.00  30.00   26
 16  \w     25.00  84.00   1.00    5.87    --   41.74  57.00  60.00   59
 17  \w    109.00 166.00   1.00   28.48    --  107.08  77.00 -60.00   57
 18  \w     75.00 101.00   1.00   28.48    --  107.08  77.00  30.00   26
 19  \w     75.00 104.00   1.00   28.48    --  107.08  77.00 -60.00   29
 20  \w     78.00 130.00   1.00   28.48    --  107.08  61.00   0.00   52
 21  \w     78.00 103.00   1.00   28.48    --  107.08  61.00  30.00   25
 22  \w    127.00 176.00   1.00   28.48    --  107.08  77.00   0.00   49
 23  \w     79.00 104.00   1.00   28.48    --  107.08  61.00 -30.00   25
 24  \w     76.00 102.00   1.00   28.48    --  107.08  77.00  60.00   26
 25  \w     74.00 125.00   1.00   28.48    --  107.08  77.00 -30.00   51
 26  \w    128.00 164.00   1.00   28.48    --  107.08  45.00  60.00   36
 27  \w     81.00 109.00   1.00   28.48    --  107.08  45.00  60.00   28
 28  \w     82.00 107.00   1.00   28.48    --  107.08  45.00   0.00   25
 29  \w     83.00 127.00   1.00   28.48    --  107.08  45.00  30.00   44
 30  \w     81.00 109.00   1.00   28.48    --  107.08  45.00  90.00   28
 31  \w     74.00  99.00   1.00   28.48    --  107.08  77.00   0.00   25
 32  \w     86.00 112.00   1.00   28.48    --  107.08  30.00  90.00   26
 33  \w     79.00 105.00   1.00   28.48    --  107.08  61.00  60.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0057945000
_diffrn_orient_matrix_UB_12      0.0204593000
_diffrn_orient_matrix_UB_13      0.1345443000
_diffrn_orient_matrix_UB_21      0.1438093000
_diffrn_orient_matrix_UB_22      0.0096999000
_diffrn_orient_matrix_UB_23      -0.0122653000
_diffrn_orient_matrix_UB_31      -0.0357599000
_diffrn_orient_matrix_UB_32      0.0424350000
_diffrn_orient_matrix_UB_33      -0.0620517000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1208
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14386
_diffrn_reflns_point_group_measured_fraction_full 0.786
_diffrn_reflns_point_group_measured_fraction_max 0.786
_diffrn_reflns_theta_full        67.047
_diffrn_reflns_theta_max         67.047
_diffrn_reflns_theta_min         2.759
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.4(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         4849
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0634
_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^)+(0.1139P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1778
_reflns_Friedel_coverage         0.568
_reflns_Friedel_fraction_full    0.571
_reflns_Friedel_fraction_max     0.571
_reflns_number_gt                4402
_reflns_number_total             4849
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01539c2.cif
_cod_data_source_block           a191125a
_cod_depositor_comments          'Adding full bibliography for 7241579.cif.'
_cod_original_cell_volume        3453.19(12)
_cod_database_code               7241579
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25),
  C26(H26), C28(H28), C29(H29), C32(H32), C33(H33), C35(H35), C36(H36),
 C37(H37), C38(H38), C40(H40), C41(H41), C43(H43), C44(H44)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2019-11-25
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.533
_oxdiff_exptl_absorpt_empirical_full_min 0.194