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_7237578
_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         'C35 H23 N O S'
_chemical_formula_sum            'C35 H23 N O S'
_chemical_formula_weight         505.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_atom_sites_solution_primary     dual
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Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
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_audit_update_record
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2018-11-14 deposited with the CCDC.
2019-02-11 downloaded from the CCDC.
;
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_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      273(2)
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_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
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  1 omega   11.00  102.00   1.0000    3.9000
omega____ theta____ kappa____ phi______ frames
    -       34.0229   37.0000  -30.0000 91

  2 omega  -35.00   60.00   1.0000    3.9000
omega____ theta____ kappa____ phi______ frames
    -       34.0229  -37.0000  150.0000 95

  3 omega   43.00  111.00   1.0000    3.9000
omega____ theta____ kappa____ phi______ frames
    -       34.0229 -178.0000 -180.0000 68

  4 omega   17.00   98.00   1.0000   15.6000
omega____ theta____ kappa____ phi______ frames
    -       81.5677  -89.0000 -177.1475 81

  5 omega   87.00  138.00   1.0000   15.6000
omega____ theta____ kappa____ phi______ frames
    -       81.5677   45.0000  150.0000 51

  6 omega   17.00  146.00   1.0000   15.6000
omega____ theta____ kappa____ phi______ frames
    -       81.5677    0.0000  -60.0000 129

  7 omega   10.00   77.00   1.0000   15.6000
omega____ theta____ kappa____ phi______ frames
    -       81.5677  -45.0000  -30.0000 67

  8 omega   10.00   65.00   1.0000   15.6000
omega____ theta____ kappa____ phi______ frames
    -       81.5677  -45.0000 -180.0000 55

  9 omega   21.00   77.00   1.0000   15.6000
omega____ theta____ kappa____ phi______ frames
    -       81.5677  -45.0000   60.0000 56

 10 omega   20.00  115.00   1.0000   15.6000
omega____ theta____ kappa____ phi______ frames
    -       81.5677  -88.0000  -79.6050 95

 11 omega   10.00   61.00   1.0000   15.6000
omega____ theta____ kappa____ phi______ frames
    -       81.5677  -30.0000  -90.0000 51

 12 omega   14.00   97.00   1.0000   15.6000
omega____ theta____ kappa____ phi______ frames
    -       81.5677  -91.0000   82.1863 83
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
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_diffrn_orient_matrix_UB_22      -0.1146031000
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_diffrn_orient_matrix_UB_33      -0.1165730000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.965
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_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5578
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_diffrn_reflns_theta_full        58.052
_diffrn_reflns_theta_max         58.052
_diffrn_reflns_theta_min         3.372
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.332
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       block
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'Re-crystallisation from solvent: toluene-hexane'
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0719
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1148P)^2^+0.1231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2190
_reflns_number_total             3482
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_cod_database_code               7237578
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 98.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     55.92
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C3(H3), C25(H25), C21(H21), C32(H32), C24(H24),
 C22(H22), C27(H27), C9(H9), C15(H15), C18(H18), C33(H33), C28(H28), C16(H16),
 C29(H29), C17(H17), C35(H35), C34(H34), C12(H12), C11(H11), C10(H10)
;
_shelx_res_checksum              99715
_olex2_submission_special_instructions 'No special instructions were received'