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_7246197
_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         'C31 H24 O4'
_chemical_formula_sum            'C31 H24 O4'
_chemical_formula_weight         460.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2022-11-19
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_audit_update_record
;
2022-11-28 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.3160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.2306(2)
_cell_length_b                   33.5647(5)
_cell_length_c                   9.16660(10)
_cell_measurement_reflns_used    12169
_cell_measurement_temperature    100
_cell_measurement_theta_max      78.7220
_cell_measurement_theta_min      4.8840
_cell_volume                     4678.22(11)
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_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    -72.00 -25.00   0.50    6.15    --    0.00 -77.00-180.00   94
  2  \w    -30.00  86.00   0.50    6.15    --    0.00  77.00 -90.00  232
  3  \w    -79.00 -54.00   0.50    6.15    --    0.00 -82.00 -60.00   50
  4  \w    -19.00  25.00   0.50    6.15    --    0.00 -77.00-180.00   88
  5  \w    -11.00  14.00   0.50    6.15    --    0.00 -82.00 -60.00   50
  6  \w     91.00 126.00   0.50   24.58    --  107.20 -82.00-180.00   70
  7  \w     18.00  74.00   0.50   24.58    --  107.20 -82.00-180.00  112
  8  \w     89.00 162.00   0.50   24.58    --  107.20  61.00 -60.00  146
  9  \w     83.00 192.00   0.50   24.58    --  107.20  61.00  60.00  218
 10  \w     44.00 107.00   0.50   24.58    --  107.20 -82.00-120.00  126
 11  \w     98.00 123.00   0.50   24.58    --  107.20  30.00 120.00   50
 12  \w    156.00 182.00   0.50   24.58    --  107.20  30.00 120.00   52
 13  \w     63.00 123.00   0.50   24.58    --  107.20 -82.00 120.00  120
 14  \w     51.00 126.00   0.50   24.58    --  107.20 -61.00 -30.00  150
 15  \w     18.00 131.00   0.50   24.58    --  107.20 -82.00 150.00  226
 16  \w     96.00 191.00   0.50   24.58    --  107.20  45.00   0.00  190
;
_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      0.0600297000
_diffrn_orient_matrix_UB_12      0.0369268000
_diffrn_orient_matrix_UB_13      0.0120353000
_diffrn_orient_matrix_UB_21      -0.0804852000
_diffrn_orient_matrix_UB_22      0.0271585000
_diffrn_orient_matrix_UB_23      -0.0315139000
_diffrn_orient_matrix_UB_31      -0.0137501000
_diffrn_orient_matrix_UB_32      0.0024526000
_diffrn_orient_matrix_UB_33      0.1648684000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            32517
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.730
_diffrn_reflns_theta_min         3.923
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48198
_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 greenish violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         9936
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0649P)^2^+3.4801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1617
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8151
_reflns_number_total             9936
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01378a2.cif
_cod_data_source_block           exp_1001-sgy-1
_cod_depositor_comments
'Adding full bibliography for 7246194--7246197.cif.'
_cod_database_code               7246197
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.934
_shelx_estimated_absorpt_t_min   0.875
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O001-H001
 0.85 with sigma of 0.02
 O002-H002
 0.85 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N), C00R(H00R), C00T(H00T),
 C00X(H00X), C00Z(H00Z), C010(H010), C012(H012), C013(H013), C014(H014),
 C015(H015), C016(H016), C017(H017), C018(H018), C019(H019), C01B(H01J),
 C01C(H01C), C01D(H01D), C01E(H01K), C01F(H01M), C01G(H01N), C01I(H01I),
 C01J(H01O), C01K(H01P), C01L(H01L), C01N(H01Q), C01O(H01R), C01P(H01S),
 C01Q(H01T), C01S(H01V), C01T(H01W), C01U(H01U)
3.b Idealised Me refined as rotating group:
 C01V(H01X,H01Y,H), C01W(H01A,H01B,H01E), C01X(H01Z,HA,HB), C01Y(H01F,H01G,H01H)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              53508
_shelx_fab_checksum              56147
_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 3.055
_oxdiff_exptl_absorpt_empirical_full_min 0.427