Photosalient effect and photodimerization of mono- and dicationic organic salts incorporated in 4-styrylpyridine
Kusumoto, Sotaro; Wakabayashi, Kaede; Rakumitsu, Kenta; Kim, Yang; Koide, Yoshihiro; CrystEngComm 26 (2024) 3791–3794; doi:10.1039/D4CE00538D

data_7248925
_publ_section_title
;
 Photosalient effect and photodimerization of mono- and dicationic organic
 salts incorporated in 4-styrylpyridine
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              3791
_journal_page_last               3794
_journal_paper_doi               10.1039/D4CE00538D
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         '2(Br), 2(H2 O), C40 H36 N2'
_chemical_formula_sum            'C40 H40 Br2 N2 O2'
_chemical_formula_weight         740.56
_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   mixed
_audit_creation_date             2024-05-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-05-28 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                97.487(3)
_cell_angle_beta                 105.034(3)
_cell_angle_gamma                118.199(4)
_cell_formula_units_Z            1
_cell_length_a                   9.6895(3)
_cell_length_b                   9.7559(4)
_cell_length_c                   10.9467(3)
_cell_measurement_reflns_used    6438
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.7080
_cell_measurement_theta_min      3.2900
_cell_volume                     840.99(7)
_computing_cell_refinement       'CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.111a 64-bit (release 27-02-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)'
_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      120.0
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.785
_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     20.00  79.00   0.50    1.00    --    5.57  38.00  60.00  118
  2  \w     38.00  67.00   0.50    1.00    --    5.57  77.00  30.00   58
  3  \w     -2.00  24.00   0.50    1.00    --    5.57  77.00  30.00   52
  4  \w     -9.00  78.00   0.50    1.00    --    5.57  57.00 -60.00  174
  5  \w     -7.00  70.00   0.50    1.00    --    5.57  38.00-150.00  154
  6  \w      5.00  31.00   0.50    1.00    --    5.57 -99.00 -90.00   52
  7  \w    -11.00  20.00   0.50    1.00    --    5.57 -99.00 150.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.785
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10002
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.785
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.931
_diffrn_reflns_theta_min         3.041
_exptl_absorpt_coefficient_mu    2.448
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.111a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       plate
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+0.5723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0741
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3681
_reflns_number_total             4172
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00538d4.cif
_cod_data_source_block           240423_nnore_benzylbr_uv_auto
_cod_depositor_comments
'Adding full bibliography for 7248924--7248927.cif.'
_cod_original_cell_volume        840.99(6)
_cod_database_code               7248925
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.976
_shelx_estimated_absorpt_t_min   0.527
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(C9)=Sof(H9)=Sof(C8)=Sof(H8)=1-FVAR(1)
 Sof(C10)=Sof(H10)=Sof(C7)=Sof(H7)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C10(H10), C7(H7), C9(H9), C8(H8)
3.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
3.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C19(H19), C1(H1), C13(H13), C14(H14), C18(H18), C20(H20),
 C6(H6), C2(H2), C15(H15), C12(H12), C5(H5), C3(H3)
;
_shelx_res_checksum              83105
_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
;