D–A type luminophores with a twisted molecular conformation constructed by phenoxazine and diphenylsulfone showing high contrast mechanofluorochromism
Zhou, Hongke; Zhang, Zhan; Liu, Xingliang; Xu, Defang; Zhang, Weidong; Fu, Shengjie; Feng, Xiucun; Huang, Qian; New Journal of Chemistry 44 (2020) 17882–17890; doi:10.1039/D0NJ04178E

data_7060061
_publ_section_title
;
 D--A type luminophores with a twisted molecular conformation constructed
 by phenoxazine and diphenylsulfone showing high contrast
 mechanofluorochromism
;
_journal_issue                   41
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17882
_journal_page_last               17890
_journal_paper_doi               10.1039/D0NJ04178E
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C28 H22 Br N O3 S'
_chemical_formula_sum            'C28 H22 Br N O3 S'
_chemical_formula_weight         532.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-12-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-04 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                87.677(4)
_cell_angle_beta                 76.294(5)
_cell_angle_gamma                73.020(5)
_cell_formula_units_Z            4
_cell_length_a                   9.9624(5)
_cell_length_b                   13.4464(7)
_cell_length_c                   19.3712(10)
_cell_measurement_reflns_used    4265
_cell_measurement_temperature    293.51(10)
_cell_measurement_theta_max      69.8450
_cell_measurement_theta_min      10.0100
_cell_volume                     2410.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.51(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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    -10.00  68.00   1.00    1.00    --   54.00 -57.00 -60.00   78
  2  \w     48.00 109.00   1.00    1.20    --  108.00-111.00  30.00   61
  3  \w     69.00 106.00   1.00    1.20    --  108.00-111.00 120.00   37
  4  \w    105.00 131.00   1.00    1.20    --  108.00 -91.00 150.00   26
  5  \w     55.00 126.00   1.00    1.20    --  108.00 -54.00 171.00   71
  6  \w     97.00 177.00   1.00    1.20    --  108.00  25.00  90.00   80
  7  \w    148.00 176.00   1.00    1.20    --  108.00  63.00 150.00   28
  8  \w    126.00 176.00   1.00    1.20    --  108.00  63.00 120.00   50
  9  \w    114.00 140.00   1.00    1.20    --  108.00 111.00  30.00   26
 10  \w    104.00 130.00   1.00    1.20    --  108.00 111.00 -30.00   26
 11  \w     83.00 150.00   1.00    1.20    --  108.00 178.00  60.00   67
 12  \w     86.00 130.00   1.00    1.20    --  108.00  63.00 150.00   44
 13  \w     40.00 111.00   1.00    1.00    --   54.00  57.00 150.00   71
 14  \w     37.00 124.00   1.00    1.20    --  108.00 -38.00 120.00   87
 15  \w     38.00 107.00   1.00    1.00    --   54.00-125.00 120.00   69
 16  \w     36.00  80.00   1.00    1.20    --  108.00 -91.00 150.00   44
 17  \w     14.00 122.00   1.00    1.00    --   54.00  19.00 120.00  108
 18  \w     38.00 130.00   1.00    1.20    --  108.00 -50.00   0.00   92
 19  \w     69.00 105.00   1.00    1.00    --   54.00  38.00-150.00   36
 20  \w    100.00 128.00   1.00    1.20    --  108.00 111.00-180.00   28
 21  \w    153.00 178.00   1.00    1.20    --  108.00 111.00-180.00   25
 22  \w    125.00 177.00   1.00    1.20    --  108.00  25.00-180.00   52
 23  \w     77.00 103.00   1.00    1.20    --  108.00  25.00-180.00   26
 24  \w     28.00  65.00   1.00    1.00    --   54.00 -99.00-180.00   37
 25  \w     60.00 113.00   1.00    1.20    --  108.00-111.00-150.00   53
 26  \w      2.00  52.00   1.00    1.00    --   54.00 -57.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0982251000
_diffrn_orient_matrix_UB_12      0.0995288000
_diffrn_orient_matrix_UB_13      -0.0243323000
_diffrn_orient_matrix_UB_21      0.1336440000
_diffrn_orient_matrix_UB_22      0.0236601000
_diffrn_orient_matrix_UB_23      -0.0479203000
_diffrn_orient_matrix_UB_31      -0.0130197000
_diffrn_orient_matrix_UB_32      -0.0624360000
_diffrn_orient_matrix_UB_33      -0.0617979000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15163
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         10.044
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.384
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         8403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0691P)^2^+0.6991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1391
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6409
_reflns_number_total             8403
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj04178e2.cif
_cod_data_source_block           liuxl_62
_cod_depositor_comments
'Adding full bibliography for 7060060--7060061.cif.'
_cod_database_code               7060061
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 98.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C13(H13A,H13B), C40(H40A,H40B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11), C15(H15),
 C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27),
  C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36), C38(H38),
 C39(H39), C42(H42), C43(H43), C45(H45), C46(H46), C48(H48), C49(H49), C51(H51),
  C52(H52), C54(H54), C55(H55)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C41(H41A,H41B,H41C)
;
_shelx_res_checksum              37338
_olex2_date_sample_data_collection 2019-11-07
_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 3.678
_oxdiff_exptl_absorpt_empirical_full_min 0.668