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_7237577
_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         'C31 H21 N O S'
_chemical_formula_sum            'C31 H21 N O S'
_chemical_formula_weight         455.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-04-17
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2018-11-14 deposited with the CCDC.
2019-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.887(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8029(4)
_cell_length_b                   9.9367(2)
_cell_length_c                   16.9651(5)
_cell_measurement_reflns_used    5245
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.0850
_cell_measurement_theta_min      4.9470
_cell_volume                     2214.38(11)
_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      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_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    -43.00  29.00   1.00    1.00    --  -41.89  57.00   0.00   72
  2  \w    -39.00  28.00   1.00    1.00    --  -41.89  77.00 120.00   67
  3  \w   -116.00 -59.00   1.00    1.00    --  -41.89 -37.00  60.00   57
  4  \w     58.00  98.00   1.00    1.00    --   41.89-125.00-120.00   40
  5  \w     25.00 108.00   1.00    2.00    --  107.79 -94.00   0.00   83
  6  \w     80.00 107.00   1.00    2.00    --  107.79 -94.00  60.00   27
  7  \w     35.00  61.00   1.00    2.00    --  107.79 -94.00  60.00   26
  8  \w    118.00 152.00   1.00    2.00    --  107.79  61.00 120.00   34
  9  \w     80.00 166.00   1.00    2.00    --  107.79  61.00 150.00   86
 10  \w     79.00 136.00   1.00    2.00    --  107.79  61.00  30.00   57
 11  \w     95.00 172.00   1.00    2.00    --  107.79 125.00 -30.00   77
 12  \w    108.00 166.00   1.00    2.00    --  107.79 125.00-120.00   58
;
_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      0.0176959000
_diffrn_orient_matrix_UB_12      -0.0995483000
_diffrn_orient_matrix_UB_13      0.0727314000
_diffrn_orient_matrix_UB_21      -0.0018813000
_diffrn_orient_matrix_UB_22      -0.1181255000
_diffrn_orient_matrix_UB_23      -0.0592147000
_diffrn_orient_matrix_UB_31      0.1159125000
_diffrn_orient_matrix_UB_32      0.0132675000
_diffrn_orient_matrix_UB_33      0.0175955000
_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     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8861
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.974
_diffrn_reflns_theta_min         3.627
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.490
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17918
_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    1.366
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane-hexane'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0636P)^2^+0.7713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1158
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3941
_reflns_number_total             4358
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc06039h2.cif
_cod_data_source_block           17041304
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7237577
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O N S'
_chemical_oxdiff_usercomment     OPPh
_reflns_odcompleteness_completeness 99.95
_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:
 C19(H19), C27(H27), C28(H28), C16(H16), C25(H25), C17(H17), C24(H24),
 C20(H20), C13(H13), C30(H30), C3(H3), C12(H12), C10(H10), C11(H11), C34(H34),
 C6(H6), C33(H33), C31(H31), C4(H4), C5(H5), C32(H32)
;
_shelx_res_checksum              55845
_olex2_date_sample_data_collection 2017-04-13
_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 4.389
_oxdiff_exptl_absorpt_empirical_full_min 0.603