Moiety effect on the luminescent property of star-shaped triphenylamine (TPA) derivatives as mechanochromic materials
Zhang, Ying; Feng, Yao-Qin; Wang, Jun-Hao; Han, Gaoyi; Li, Miao-Yu; Xiao, Yaoming; Feng, Zhen-Dong; RSC Adv. 7 (2017) 35672–; doi:10.1039/C7RA03123H

data_7228700
_publ_section_title
;
 Moiety effect on the luminescent property of star-shaped triphenylamine
 (TPA) derivatives as mechanochromic materials
;
_journal_issue                   57
_journal_name_full               'RSC Adv.'
_journal_page_first              35672
_journal_paper_doi               10.1039/C7RA03123H
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C42 H33 N O6, C H2 Cl2'
_chemical_formula_sum            'C43 H35 Cl2 N O6'
_chemical_formula_weight         732.62
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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_creation_date             2016-08-19
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-10-02 deposited with the CCDC.
2017-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.824(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3596(6)
_cell_length_b                   10.8125(6)
_cell_length_c                   24.7814(11)
_cell_measurement_reflns_used    3409
_cell_measurement_temperature    287.56(10)
_cell_measurement_theta_max      28.8530
_cell_measurement_theta_min      3.7540
_cell_volume                     3719.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      287.56(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1068
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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    -84.00   1.00   1.00   30.00    --  -17.54 -77.00   0.00   85
  2  \w     -6.00  51.00   1.00   30.00    --  -17.54  38.00 150.00   57
  3  \w    -71.00  -6.00   1.00   30.00    --  -17.54 -57.00  60.00   65
  4  \w     12.00  50.00   1.00   30.00    --  -17.54  77.00-150.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0275389000
_diffrn_orient_matrix_UB_12      0.0011740000
_diffrn_orient_matrix_UB_13      0.0200083000
_diffrn_orient_matrix_UB_21      -0.0430024000
_diffrn_orient_matrix_UB_22      -0.0018993000
_diffrn_orient_matrix_UB_23      -0.0218017000
_diffrn_orient_matrix_UB_31      0.0007361000
_diffrn_orient_matrix_UB_32      -0.0655992000
_diffrn_orient_matrix_UB_33      0.0009969000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16566
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.40
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow-greenish
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         6531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2769
_refine_ls_wR_factor_ref         0.3178
_reflns_number_gt                4520
_reflns_number_total             6531
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra03123h2.cif
_cod_data_source_block           Ester-TPA
_cod_database_code               7228700
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C33(H33), C5(H5), C11(H11), C12(H12), C25(H25), C9(H9), C6(H6),
 C26(H26), C3(H3), C23(H23), C34(H34), C22(H22), C2(H2), C30(H30), C17(H17),
 C31(H31), C40(H40), C39(H39), C16(H16), C20(H20), C19(H19), C36(H36), C37(H37)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C42(H42A,H42B,H42C), C28(H28A,H28B,H28C)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.302
_oxdiff_exptl_absorpt_empirical_full_min 0.809