Mechano-induced photoluminescence colour change in an alkyltolane-terminated cyanostilbene
Kondo, Mizuho; Morita, Yuya; Nishida, Jun-ichi; Kawase, Takeshi; Kawatsuki, Nobuhiro; CrystEngComm 23 (2021) 5869–5875; doi:10.1039/D1CE00456E

data_7242797
_publ_section_title
;
 Mechano-induced photoluminescence colour change in an
 alkyltolane-terminated cyanostilbene
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              5869
_journal_page_last               5875
_journal_paper_doi               10.1039/D1CE00456E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C33 H22 N2 O2'
_chemical_formula_sum            'C33 H22 N2 O2'
_chemical_formula_weight         478.55
_chemical_name_systematic        2ECN
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-04-05 deposited with the CCDC.	2021-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.869(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.8541(11)
_cell_length_b                   6.7596(3)
_cell_length_c                   15.6816(6)
_cell_measurement_reflns_used    5993
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6030
_cell_measurement_theta_min      2.5290
_cell_volume                     2546.35(19)
_computing_cell_refinement       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.946
_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     16.00  64.00   0.50  137.60    --   20.00  54.00  90.00   96
  2  \w    -71.00 -39.00   0.50  137.60    --   20.00  54.00-180.00   64
  3  \w    -72.00  21.00   0.50  137.60    --   20.00  54.00 -30.00  186
  4  \w    -73.00 103.00   0.50  137.60    --   20.00  54.00-120.00  352
  5  \w    -71.00 -44.00   0.50  137.60    --   20.00  54.00 -60.00   54
  6  \w     31.00  60.00   0.50  137.60    --   20.00  54.00 -60.00   58
  7  \w    -67.00 -40.00   0.50  137.60    --   20.00  54.00   0.00   54
  8  \w    -74.00  34.00   0.50  137.60    --   20.00  54.00-150.00  216
  9  \w     84.00 109.00   0.50  137.60    --   20.00  54.00-150.00   50
 10  \w    -14.00  11.00   0.50  137.60    --   20.00  54.00  30.00   50
 11  \w     77.00 104.00   0.50  137.60    --   20.00  54.00  30.00   54
 12  \w    -37.00 -12.00   0.50  137.60    --   20.00  54.00  90.00   50
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0087026000
_diffrn_orient_matrix_UB_12      0.1000899000
_diffrn_orient_matrix_UB_13      0.0063428000
_diffrn_orient_matrix_UB_21      -0.0267507000
_diffrn_orient_matrix_UB_22      0.0314365000
_diffrn_orient_matrix_UB_23      -0.0244526000
_diffrn_orient_matrix_UB_31      -0.0089879000
_diffrn_orient_matrix_UB_32      0.0033914000
_diffrn_orient_matrix_UB_33      0.0393782000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26210
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.382
_diffrn_reflns_theta_min         1.695
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.60a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         7298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0617
_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^)+(0.0982P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1927
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3956
_reflns_number_total             7298
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00456e2.cif
_cod_data_source_block           2ecn_re
_cod_depositor_comments
;
          Adding full bibliography for 7242797.cif.

2025-01-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C2.75 H1.83 N0.17 O0.17'
_cod_original_formula_weight         39.88
_cod_original_formula_moiety         '0.083(C33 H22 N2 O2)'
_cod_original_formula_units_Z            48
_cod_database_code               7242797
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O'
_reflns_odcompleteness_completeness 99.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C010(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00C(H00C), C00D(H00D), C00F(H00F), C00G(H00G), C00H(H00H),
 C00K(H00K), C00L(H00L), C00M(H00M), C00O(H00O), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00W(H00W), C00Y(H00Y), C00Z(H00Z)
2.c Idealised Me refined as rotating group:
 C011(H01C,H01D,H01E)
;
_shelx_res_checksum              23175
_shelx_hkl_checksum              15564
_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 2.878
_oxdiff_exptl_absorpt_empirical_full_min 0.479