Flanking-donor-controlled diversity in mechanical-force-induced reversible fluorochromism and enhanced emission for carboxylic acid and ester linked solid-state emitters
Chakraborty, Madhuparna; Chakravarty, Manab; CrystEngComm 25 (2023) 1126–1135; doi:10.1039/D2CE01378A

data_7246194
_publ_section_title
;
 Flanking-donor-controlled diversity in mechanical-force-induced
 reversible fluorochromism and enhanced emission for carboxylic acid and
 ester linked solid-state emitters
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1126
_journal_page_last               1135
_journal_paper_doi               10.1039/D2CE01378A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C27 H18 O2 S'
_chemical_formula_sum            'C27 H18 O2 S'
_chemical_formula_weight         406.47
_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   mixed
_audit_creation_date             2021-12-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-09-26 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                83.6630(10)
_cell_angle_beta                 81.113(2)
_cell_angle_gamma                72.576(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2745(2)
_cell_length_b                   9.8947(2)
_cell_length_c                   13.5650(2)
_cell_measurement_reflns_used    8057
_cell_measurement_temperature    100
_cell_measurement_theta_max      79.0840
_cell_measurement_theta_min      4.6720
_cell_volume                     1170.74(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.965
_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    -19.00   8.00   0.50    1.08    --    0.00  37.00-180.00   54
  2  \w     -7.00  34.00   0.50    1.08    --    0.00  77.00  30.00   82
  3  \w    -89.00   8.00   0.50    1.08    --    0.00 -37.00-180.00  194
  4  \w    -88.00  18.00   0.50    1.08    --    0.00 -37.00 -90.00  212
  5  \w     13.00  38.00   0.50    1.08    --    0.00  37.00-180.00   50
  6  \w     51.00  76.00   0.50    1.08    --    0.00  37.00-180.00   50
  7  \w     88.00 196.00   0.50    4.28    --  107.20  30.00 -60.00  216
  8  \w     89.00 168.00   0.50    4.28    --  107.20  45.00  30.00  158
  9  \w    164.00 190.00   0.50    4.28    --  107.20  82.00 150.00   52
 10  \w     83.00 127.00   0.50    4.28    --  107.20 -82.00 -60.00   88
 11  \w     82.00 108.00   0.50    4.28    --  107.20 -82.00 150.00   52
 12  \w     56.00  82.00   0.50    4.28    --  107.20 -82.00 -60.00   52
 13  \w    108.00 134.00   0.50    4.28    --  107.20 -82.00   0.00   52
 14  \w     21.00 121.00   0.50    4.28    --  107.20 -61.00  60.00  200
 15  \w    123.00 197.00   0.50    4.28    --  107.20  45.00   0.00  148
 16  \w     87.00 114.00   0.50    4.28    --  107.20  45.00   0.00   54
 17  \w     37.00 131.00   0.50    4.28    --  107.20 -61.00-150.00  188
 18  \w     18.00  70.00   0.50    4.28    --  107.20 -82.00   0.00  104
 19  \w     21.00 138.00   0.50    4.28    --  107.20 -82.00  60.00  234
 20  \w     36.00 136.00   0.50    4.28    --  107.20 -82.00-150.00  200
 21  \w     26.00 110.00   0.50    4.28    --  107.20 -30.00  90.00  168
 22  \w     78.00 103.00   0.50    4.28    --  107.20 -82.00  90.00   50
 23  \w    115.00 141.00   0.50    4.28    --  107.20  82.00 150.00   52
 24  \w    104.00 180.00   0.50    4.28    --  107.20  15.00 -90.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1617176000
_diffrn_orient_matrix_UB_12      0.0001078000
_diffrn_orient_matrix_UB_13      -0.0140615000
_diffrn_orient_matrix_UB_21      -0.0433591000
_diffrn_orient_matrix_UB_22      -0.0086539000
_diffrn_orient_matrix_UB_23      0.1143406000
_diffrn_orient_matrix_UB_31      -0.0527430000
_diffrn_orient_matrix_UB_32      0.1633323000
_diffrn_orient_matrix_UB_33      -0.0017800000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12552
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.512
_diffrn_reflns_theta_min         4.695
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_description       plate
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0024(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4914
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0652P)^2^+0.3397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1249
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4498
_reflns_number_total             4914
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01378a2.cif
_cod_data_source_block           exp_875_md-87
_cod_depositor_comments
'Adding full bibliography for 7246194--7246197.cif.'
_cod_database_code               7246194
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.791
_shelx_estimated_absorpt_t_min   0.684
_reflns_odcompleteness_completeness 99.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H15(0.028) H9(0.029) H4(0.032) H3(0.033) H8(0.031) H22(0.03)
 H14(0.032) H21(0.034) H20(0.034) H12(0.032) H13(0.033) H19(0.033) H7(0.043)
 H6(0.04) H25A(0.046) H26A(0.03) H27A(0.03) H25B(0.049) H27B(0.024) H26B(0.016)
 Fixed X: H15(0.777458) H9(0.302029) H4(0.145167) H3(0.069354) H8(0.222249)
 H22(0.073935) H14(0.909407) H21(-0.060908) H20(0.053945) H12(0.561884)
 H13(0.802385) H19(0.300596) H7(0.095275) H6(0.169945) H25A(0.659238)
 H26A(0.745916) H27A(0.670138) H25B(0.53664) H27B(0.751695) H26B(0.690011)
 Fixed Y: H15(0.394787) H9(0.334702) H4(0.344876) H3(0.295838) H8(0.112906)
 H22(0.311228) H14(0.36085) H21(0.356594) H20(0.410476) H12(0.261989)
 H13(0.290591) H19(0.423884) H7(-0.104981) H6(-0.055432) H25A(0.246165)
 H26A(0.384579) H27A(0.636462) H25B(0.626914) H27B(0.34695) H26B(0.592284)
 Fixed Z: H15(0.650753) H9(0.420537) H4(0.316254) H3(0.172117) H8(0.536339)
 H22(0.630758) H14(0.492911) H21(0.786149) H20(0.914972) H12(0.399337)
 H13(0.366688) H19(0.884525) H7(0.288789) H6(0.433657) H25A(0.877505)
 H26A(0.990581) H27A(0.937413) H25B(0.783715) H27B(1.000823) H26B(0.941873)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              47243
_shelx_fab_checksum              23449
_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 1.667
_oxdiff_exptl_absorpt_empirical_full_min 0.730