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_7060060
_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         'C44 H36 N2 O4 S'
_chemical_formula_sum            'C44 H36 N2 O4 S'
_chemical_formula_weight         688.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 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                90
_cell_angle_beta                 104.972(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.9869(6)
_cell_length_b                   5.09616(15)
_cell_length_c                   24.4610(8)
_cell_measurement_reflns_used    2173
_cell_measurement_temperature    293.50(10)
_cell_measurement_theta_max      69.5680
_cell_measurement_theta_min      9.4530
_cell_volume                     1684.38(11)
_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      293.50(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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     82.00 112.00   1.00    1.00    --  108.00-111.00 150.00   30
  2  \w     40.00 117.00   1.00    1.00    --  108.00 -63.00  30.00   77
  3  \w    141.00 171.00   1.00    1.00    --  108.00  12.00 120.00   30
  4  \w    139.00 178.00   1.00    1.00    --  108.00 111.00 150.00   39
  5  \w     92.00 146.00   1.00    1.00    --  108.00  38.00   0.00   54
  6  \w     86.00 166.00   1.00    1.00    --  108.00  38.00 -90.00   80
  7  \w     72.00 123.00   1.00    1.00    --   54.00  57.00-150.00   51
  8  \w     40.00  65.00   1.00    1.00    --   54.00  57.00-150.00   25
  9  \w     12.00  52.00   1.00    1.00    --    0.00  57.00 -90.00   40
 10  \w      8.00  55.00   1.00    1.00    --    0.00  57.00-150.00   47
 11  \w     36.00  62.00   1.00    1.00    --  108.00-111.00 150.00   26
 12  \w     42.00 130.00   1.00    1.00    --  108.00  12.00 120.00   88
 13  \w     28.00  70.00   1.00    1.00    --   54.00-125.00 -90.00   42
 14  \w     38.00  72.00   1.00    1.00    --   54.00-125.00-180.00   34
 15  \w     70.00 126.00   1.00    1.00    --  108.00 -63.00 -90.00   56
 16  \w     10.00 125.00   1.00    1.00    --   54.00  19.00-180.00  115
 17  \w    -15.00  15.00   1.00    1.00    --    0.00  57.00-180.00   30
;
_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      -0.0587843000
_diffrn_orient_matrix_UB_12      -0.0012903000
_diffrn_orient_matrix_UB_13      0.0452468000
_diffrn_orient_matrix_UB_21      -0.0956654000
_diffrn_orient_matrix_UB_22      -0.0598590000
_diffrn_orient_matrix_UB_23      -0.0460676000
_diffrn_orient_matrix_UB_31      0.0196572000
_diffrn_orient_matrix_UB_32      -0.2963537000
_diffrn_orient_matrix_UB_33      0.0091161000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            5537
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         3.741
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.248
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69935
_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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0589P)^2^+0.1915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2422
_reflns_number_total             2963
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj04178e2.cif
_cod_data_source_block           liuxl_63
_cod_depositor_comments
'Adding full bibliography for 7060060--7060061.cif.'
_cod_database_code               7060060
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.56
_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)
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)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_shelx_res_checksum              57553
_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 1.300
_oxdiff_exptl_absorpt_empirical_full_min 0.664