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_7246195
_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         'C28 H20 O2 S'
_chemical_formula_sum            'C28 H20 O2 S'
_chemical_formula_weight         420.50
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-05
_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                81.820(3)
_cell_angle_beta                 77.034(3)
_cell_angle_gamma                67.133(4)
_cell_formula_units_Z            2
_cell_length_a                   8.9516(4)
_cell_length_b                   10.6649(5)
_cell_length_c                   12.0474(4)
_cell_measurement_reflns_used    6836
_cell_measurement_temperature    100
_cell_measurement_theta_max      79.2630
_cell_measurement_theta_min      4.4790
_cell_volume                     1030.78(8)
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.964
_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    -68.00 -19.00   0.50    1.51    --    0.00 -37.00 -30.00   98
  2  \w    -19.00  53.00   0.50    1.51    --    0.00  37.00-180.00  144
  3  \w    -66.00  19.00   0.50    1.51    --    0.00 -77.00 -60.00  170
  4  \w    -88.00 -20.00   0.50    1.51    --    0.00 -37.00-150.00  136
  5  \w     94.00 138.00   0.50    6.04    --  107.20 -82.00 150.00   88
  6  \w     34.00 102.00   0.50    6.04    --  107.20 -30.00 -90.00  136
  7  \w     37.00 140.00   0.50    6.04    --  107.20 -82.00 -30.00  206
  8  \w     40.00  82.00   0.50    6.04    --  107.20 -82.00 -60.00   84
  9  \w     21.00  81.00   0.50    6.04    --  107.20 -82.00 150.00  120
 10  \w     95.00 139.00   0.50    6.04    --  107.20 -82.00 -60.00   88
 11  \w     21.00 135.00   0.50    6.04    --  107.20 -15.00-120.00  228
 12  \w     18.00  95.00   0.50    6.04    --  107.20 -82.00  90.00  154
 13  \w    104.00 137.00   0.50    6.04    --  107.20 -82.00  90.00   66
 14  \w     26.00 140.00   0.50    6.04    --  107.20 -82.00 120.00  228
 15  \w     92.00 150.00   0.50    6.04    --  107.20  61.00-180.00  116
 16  \w     67.00 136.00   0.50    6.04    --  107.20 -82.00-120.00  138
 17  \w    156.00 183.00   0.50    6.04    --  107.20  61.00-180.00   54
 18  \w     60.00 127.00   0.50    6.04    --  107.20 -30.00 150.00  134
 19  \w     31.00  63.00   0.50    6.04    --  107.20 -45.00   0.00   64
 20  \w     82.00 108.00   0.50    6.04    --  107.20 -45.00   0.00   52
 21  \w     86.00 189.00   0.50    6.04    --  107.20  15.00 -90.00  206
 22  \w     84.00 109.00   0.50    6.04    --  107.20 -82.00   0.00   50
 23  \w     40.00  93.00   0.50    6.04    --  107.20 -45.00 120.00  106
;
_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      0.0874684000
_diffrn_orient_matrix_UB_12      -0.1558949000
_diffrn_orient_matrix_UB_13      -0.0038392000
_diffrn_orient_matrix_UB_21      -0.1675015000
_diffrn_orient_matrix_UB_22      -0.0166629000
_diffrn_orient_matrix_UB_23      0.0409399000
_diffrn_orient_matrix_UB_31      -0.0205052000
_diffrn_orient_matrix_UB_32      0.0094770000
_diffrn_orient_matrix_UB_33      -0.1248725000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11108
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.837
_diffrn_reflns_theta_min         4.508
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.573
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75639
_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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       needle
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0986P)^2^+0.4339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1648
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3918
_reflns_number_total             4331
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01378a2.cif
_cod_data_source_block           exp_878_thane-repeat
_cod_depositor_comments
;
Adding full bibliography for 7246194--7246197.cif.

2025-01-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         210.25
_cod_original_formula_moiety         '0.5(C28 H20 O2 S)'
_cod_original_formula_units_Z            4
_cod_original_formula_sum        'C14 H10 O S0.50'
_cod_database_code               7246195
_shelx_shelxl_version_number     2016/4
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H006(0.022) H00E(0.024) H00F(0.028) H00H(0.027) H00I(0.025)
 H00J(0.026) H00K(0.028) H00L(0.027) H00M(0.027) H00N(0.028) H00O(0.031)
 H00P(0.026) H00Q(0.027) H00R(0.031) H00S(0.029) H00T(0.035) H00U(0.037)
 H00A(0.05) H00B(0.05) H00C(0.05)
 Fixed X: H006(0.137094) H00E(0.421884) H00F(0.104494) H00H(0.23215)
 H00I(0.660479) H00J(0.611909) H00K(1.045646) H00L(0.817043) H00M(0.446528)
 H00N(0.885326) H00O(0.763065) H00P(0.086719) H00Q(0.664519) H00R(0.036131)
 H00S(0.181019) H00T(0.649503) H00U(0.814502) H00A(1.347262) H00B(1.328235)
 H00C(1.201528)
 Fixed Y: H006(0.44607) H00E(0.675249) H00F(0.164716) H00H(0.784308)
 H00I(0.54324) H00J(0.442171) H00K(0.675015) H00L(0.689272) H00M(0.02135)
 H00N(0.568556) H00O(0.236392) H00P(0.669117) H00Q(0.574221) H00R(0.02761)
 H00S(0.022643) H00T(-0.095042) H00U(0.01257) H00A(0.840942) H00B(0.792514)
 H00C(0.931097)
 Fixed Z: H006(0.026917) H00E(0.138757) H00F(0.251134) H00H(0.024508)
 H00I(0.192294) H00J(0.414198) H00K(0.257091) H00L(0.585433) H00M(0.23754)
 H00N(0.217211) H00O(0.327326) H00P(-0.030983) H00Q(0.546824) H00R(0.133765)
 H00S(-0.060237) H00T(0.340687) H00U(0.380097) H00A(0.312074) H00B(0.441803)
 H00C(0.400656)
;
_shelx_res_checksum              55759
_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 2.534
_oxdiff_exptl_absorpt_empirical_full_min 0.505