Mechanochromic aromatic hydrocarbons that bear one simple substituent
Seki, Tomohiro; Hattori, Kota; RSC Advances 14 (2024) 7258–7262; doi:10.1039/D3RA08519H

data_7248234
_publ_section_title
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 Mechanochromic aromatic hydrocarbons that bear one simple substituent
;
_journal_issue                   11
_journal_name_full               'RSC Advances'
_journal_page_first              7258
_journal_page_last               7262
_journal_paper_doi               10.1039/D3RA08519H
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C17 H9 N'
_chemical_formula_sum            'C17 H9 N'
_chemical_formula_weight         227.25
_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             2023-06-02
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-12-07 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.960(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.8023(2)
_cell_length_b                   17.9097(9)
_cell_length_c                   15.9061(8)
_cell_measurement_reflns_used    2317
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.6100
_cell_measurement_theta_min      3.7230
_cell_volume                     1080.59(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.948
_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     40.00  67.00   0.50    0.51    --  107.20 -57.00 120.00   54
  2  \w     35.00  60.00   0.50    0.51    --  107.20 -57.00  90.00   50
  3  \w     35.00  64.00   0.50    0.51    --  107.20 -57.00  30.00   58
  4  \w     44.00  69.00   0.50    0.51    --  107.20 -57.00  60.00   50
  5  \w     35.00  67.00   0.50    0.51    --  107.20 -57.00 -90.00   64
  6  \w    117.00 152.00   0.50    0.51    --  107.20 107.00   4.00   70
  7  \w    -18.00  12.00   0.50    0.13    --   46.86 -19.00   0.00   60
  8  \w     10.00  81.00   0.50    0.13    --   46.86-107.00 -93.00  142
  9  \w     64.00  90.00   0.50    0.51    --  107.20-107.00 -93.00   52
 10  \w     67.00 106.00   0.50    0.51    --  107.20 -99.00  90.00   78
 11  \w     37.00  63.00   0.50    0.51    --  107.20 -99.00  90.00   52
 12  \w    -33.00  25.00   0.50    0.13    --  -46.86  38.00 120.00  116
 13  \w    -62.00 -37.00   0.50    0.51    -- -104.50  57.00   0.00   50
 14  \w    -61.00 -36.00   0.50    0.51    -- -104.50  57.00 -60.00   50
 15  \w    -22.00  26.00   0.50    0.13    --  -46.86  19.00-150.00   96
 16  \w    -18.00   7.00   0.50    0.13    --  -46.86  19.00-180.00   50
 17  \w    -62.00 -32.00   0.50    0.51    -- -104.50  57.00-150.00   60
 18  \w   -154.00-129.00   0.50    0.51    -- -104.50 -19.00 -60.00   50
 19  \w   -150.00 -85.00   0.50    0.51    -- -104.50-107.00 -93.00  130
 20  \w   -173.00 -94.00   0.50    0.51    -- -104.50 -19.00  90.00  158
 21  \w    -77.00 -50.00   0.50    0.13    --  -46.86 107.00   4.00   54
 22  \w   -106.00 -59.00   0.50    0.51    -- -104.50 107.00   4.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0118270000
_diffrn_orient_matrix_UB_12      -0.0592092000
_diffrn_orient_matrix_UB_13      -0.0704180000
_diffrn_orient_matrix_UB_21      -0.1459195000
_diffrn_orient_matrix_UB_22      0.0588269000
_diffrn_orient_matrix_UB_23      -0.0639849000
_diffrn_orient_matrix_UB_31      0.3784869000
_diffrn_orient_matrix_UB_32      0.0207757000
_diffrn_orient_matrix_UB_33      -0.0197074000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5540
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.081
_diffrn_reflns_theta_min         3.722
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.88a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       needle
_exptl_crystal_F_000             472
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0870
_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^)+(0.1374P)^2^+1.1394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2486
_refine_ls_wR_factor_ref         0.2583
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1798
_reflns_number_total             2163
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra08519h2.cif
_cod_data_source_block           htr-4-ip_auto
_cod_database_code               7248234
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CN
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008), C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E),
 C00F(H00F), C00G(H00G), C00H(H00H)
;
_shelx_res_checksum              32167
_shelx_hkl_checksum              73102
_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 2.914
_oxdiff_exptl_absorpt_empirical_full_min 0.389