Achieving tunable dual-emissive and high-contrast mechanochromic materials by manipulating steric hindrance effects
Xie, Zongliang; Su, Tongtong; Ubba, Eethamukkala; Deng, Huangjun; Mao, Zhu; Yu, Tao; Zheng, Ting; Zhang, Yi; Liu, Siwei; Chi, Zhenguo; Journal of Materials Chemistry C 7 (2019) 3300–; doi:10.1039/C8TC06039H

data_7237579
_publ_section_title
;
 Achieving tunable dual-emissive and high-contrast mechanochromic
 materials by manipulating steric hindrance effects
;
_journal_issue                   11
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3300
_journal_paper_doi               10.1039/C8TC06039H
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C41 H25 N O S, C H2 Cl2'
_chemical_formula_sum            'C42 H27 Cl2 N O S'
_chemical_formula_weight         664.60
_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
_audit_creation_date             2018-08-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-11-14 deposited with the CCDC.
2019-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                100.704(3)
_cell_angle_beta                 97.491(3)
_cell_angle_gamma                107.870(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9399(3)
_cell_length_b                   10.4405(3)
_cell_length_c                   16.8221(5)
_cell_measurement_reflns_used    5878
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.4590
_cell_measurement_theta_min      4.5540
_cell_volume                     1599.52(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.950
_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    -67.00  34.00   1.00    1.00    --  -40.84  37.00 -60.00  101
  2  \w    -96.00  -4.00   1.00    1.00    --  -40.84 125.00   0.00   92
  3  \w   -108.00 -15.00   1.00    1.00    --  -40.84 -37.00 120.00   93
  4  \w     78.00 176.00   1.00    1.87    --  108.22  30.00 -60.00   98
  5  \w    106.00 177.00   1.00    1.87    --  108.22  77.00-150.00   71
  6  \w    110.00 178.00   1.00    1.87    --  108.22 125.00-120.00   68
  7  \w    102.00 169.00   1.00    1.87    --  108.22 125.00-180.00   67
  8  \w     86.00 177.00   1.00    1.87    --  108.22  45.00   0.00   91
  9  \w     76.00 101.00   1.00    1.87    --  108.22  77.00-150.00   25
 10  \w     35.00 129.00   1.00    1.87    --  108.22 -61.00-150.00   94
 11  \w     24.00 109.00   1.00    1.87    --  108.22 -94.00-180.00   85
 12  \w     39.00 122.00   1.00    1.87    --  108.22-125.00  60.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1004504000
_diffrn_orient_matrix_UB_12      -0.0748593000
_diffrn_orient_matrix_UB_13      -0.0846722000
_diffrn_orient_matrix_UB_21      0.1240294000
_diffrn_orient_matrix_UB_22      -0.0386582000
_diffrn_orient_matrix_UB_23      -0.0321459000
_diffrn_orient_matrix_UB_31      -0.0464044000
_diffrn_orient_matrix_UB_32      -0.1356347000
_diffrn_orient_matrix_UB_33      0.0291034000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9391
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.893
_diffrn_reflns_theta_min         4.583
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.716
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
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    1.380
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane-methanol'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0452
_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^+0.7715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1276
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5577
_reflns_number_total             6154
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc06039h2.cif
_cod_data_source_block           18011101
_cod_database_code               7237579
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O N S'
_chemical_oxdiff_usercomment     OPPY
_reflns_odcompleteness_completeness 98.62
_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:
 C3(H41), C4(H40), C21(H19), C24(H16), C7(H43), C22(H20), C6(H44), C25(H17),
 C38(H3), C27(H14), C37(H4), C18(H37), C15(H34), C35(H6), C16(H35), C17(H36),
 C30(H24), C9(H27), C28(H13), C31(H23), C33(H8), C11(H29), C34(H7), C12(H30),
 C10(H28)
;
_olex2_date_sample_data_collection 2018-01-11
_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 1.308
_oxdiff_exptl_absorpt_empirical_full_min 0.800