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_7246196
_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_absolute_configuration rmad
_chemical_formula_moiety         'C32 H26 O4'
_chemical_formula_sum            'C32 H26 O4'
_chemical_formula_weight         474.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-27
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-11-28 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.455(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0602(4)
_cell_length_b                   8.4487(3)
_cell_length_c                   23.7592(8)
_cell_measurement_reflns_used    7230
_cell_measurement_temperature    100
_cell_measurement_theta_max      79.2790
_cell_measurement_theta_min      4.0670
_cell_volume                     2418.67(14)
_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    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_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     60.00  86.00   0.50    1.85    --    0.00  57.00 -90.00   52
  2  \w    -19.00  14.00   0.50    1.85    --    0.00 -77.00 120.00   66
  3  \w    -23.00  52.00   0.50    1.85    --    0.00  57.00 -90.00  150
  4  \w    -89.00  14.00   0.50    1.85    --    0.00 -57.00  60.00  206
  5  \w     51.00  97.00   0.50    7.38    --  107.20 -61.00-150.00   92
  6  \w     34.00 121.00   0.50    7.38    --  107.20 -45.00 -60.00  174
  7  \w     18.00 101.00   0.50    7.38    --  107.20 -15.00 120.00  166
  8  \w     27.00  71.00   0.50    7.38    --  107.20 -45.00  30.00   88
  9  \w    113.00 197.00   0.50    7.38    --  107.20  30.00  90.00  168
 10  \w     78.00 128.00   0.50    7.38    --  107.20 -77.00 120.00  100
 11  \w     39.00 132.00   0.50    7.38    --  107.20 -61.00  90.00  186
 12  \w    104.00 130.00   0.50    7.38    --  107.20 -61.00-150.00   52
 13  \w    100.00 125.00   0.50    7.38    --  107.20 -45.00-150.00   50
 14  \w     24.00  73.00   0.50    7.38    --  107.20 -45.00-150.00   98
;
_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      -0.1195781000
_diffrn_orient_matrix_UB_12      0.0542474000
_diffrn_orient_matrix_UB_13      0.0097140000
_diffrn_orient_matrix_UB_21      -0.0189407000
_diffrn_orient_matrix_UB_22      0.0285375000
_diffrn_orient_matrix_UB_23      -0.0637377000
_diffrn_orient_matrix_UB_31      -0.0410580000
_diffrn_orient_matrix_UB_32      -0.1717253000
_diffrn_orient_matrix_UB_33      -0.0075080000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14157
_diffrn_reflns_point_group_measured_fraction_full 0.688
_diffrn_reflns_point_group_measured_fraction_max 0.648
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.795
_diffrn_reflns_theta_min         4.043
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74939
_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 green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details
;
 Flack x determined using 1199 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         14157
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0687
_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^)+(0.0699P)^2^+3.6982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1984
_refine_ls_wR_factor_ref         0.2006
_reflns_Friedel_coverage         0.250
_reflns_Friedel_fraction_full    0.328
_reflns_Friedel_fraction_max     0.278
_reflns_number_gt                12965
_reflns_number_total             14157
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01378a2.cif
_cod_data_source_block           exp_1103-madhuparna
_cod_depositor_comments
'Adding full bibliography for 7246194--7246197.cif.'
_cod_database_code               7246196
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.935
_shelx_estimated_absorpt_t_min   0.876
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.637(5)
 0.363(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C36(H36), C35(H35), C8(H8), C4(H4), C39(H39), C38(H38), C41(H41),
 C62(H62), C47(H47), C42(H42), C16(H16), C20(H20), C23(H23), C14(H14), C46(H46),
  C9(H9), C48(H48), C13(H13), C54(H54), C15(H15), C45(H45), C5(H5), C60(H60),
 C59(H59), C53(H53), C22(H22), C55(H55), C10(H10), C26(H26), C21(H21), C52(H52),
  C30(H30), C29(H29)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C33(H33A,H33B,H33C), C32(H32A,H32B,H32C), C63(H63A,H63B,
 H63C), C64(H64A,H64B,H64C), C28(H28A,H28B,H28C)
;
_shelx_res_checksum              95160
_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 1.623
_oxdiff_exptl_absorpt_empirical_full_min 0.651