Solvation controlled excited-state dynamics in a donor–acceptor phenazine-imidazole derivative
Shi, Hai-Xiong; Bao, Hong-Wei; Wu, Gui-Yuan; RSC Advances 14 (2024) 17071–17076; doi:10.1039/D4RA02417F

data_7248729
_publ_section_title
;
 Solvation controlled excited-state dynamics in a donor--acceptor
 phenazine-imidazole derivative
;
_journal_issue                   24
_journal_name_full               'RSC Advances'
_journal_page_first              17071
_journal_page_last               17076
_journal_paper_doi               10.1039/D4RA02417F
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C31 H21 N5'
_chemical_formula_sum            'C31 H21 N5'
_chemical_formula_weight         463.53
_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             2021-06-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-01-08 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.371(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.4271(5)
_cell_length_b                   15.4067(6)
_cell_length_c                   17.8809(6)
_cell_measurement_reflns_used    11896
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      73.5700
_cell_measurement_theta_min      3.5710
_cell_volume                     5627.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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    -61.00  19.00   1.00    5.00    --    0.00 -38.00-150.00   80
  2  \w     -1.00  42.00   1.00    5.00    --    0.00  57.00 -90.00   43
  3  \w     33.00  73.00   1.00    5.00    --    0.00  57.00 120.00   40
  4  \w    -19.00  89.00   1.00    5.00    --    0.00  38.00  90.00  108
  5  \w    -76.00  16.00   1.00    5.00    --    0.00 -38.00 120.00   92
  6  \w     58.00 121.00   1.00    5.00    --   95.80 -82.00  60.00   63
  7  \w     96.00 123.00   1.00    5.00    --   95.80 -82.00  30.00   27
  8  \w      7.00  32.00   1.00    5.00    --   95.80 -61.00 -30.00   25
  9  \w     61.00 115.00   1.00    5.00    --   95.80 -30.00-120.00   54
 10  \w     15.00  53.00   1.00    5.00    --   95.80 -30.00-120.00   38
 11  \w     23.00  77.00   1.00    5.00    --   95.80 -82.00 120.00   54
 12  \w     48.00 128.00   1.00    5.00    --   95.80 -82.00 -30.00   80
 13  \w     14.00 107.00   1.00    5.00    --   95.80 -61.00-180.00   93
 14  \w     77.00 106.00   1.00    5.00    --   95.80  30.00-180.00   29
 15  \w     77.00 169.00   1.00    5.00    --   95.80  45.00 -30.00   92
 16  \w     20.00  46.00   1.00    5.00    --   95.80 -82.00-120.00   26
 17  \w     62.00 107.00   1.00    5.00    --   95.80 -82.00  90.00   45
 18  \w    135.00 161.00   1.00    5.00    --   95.80  30.00-180.00   26
 19  \w     81.00 111.00   1.00    5.00    --   95.80 -82.00-120.00   30
 20  \w     69.00 179.00   1.00    5.00    --   95.80  15.00 -90.00  110
 21  \w     32.00  57.00   1.00    5.00    --   95.80 -82.00 -60.00   25
 22  \w     78.00 104.00   1.00    5.00    --   95.80 -82.00 -60.00   26
 23  \w     37.00 114.00   1.00    5.00    --   95.80 -61.00 -30.00   77
 24  \w     12.00 125.00   1.00    5.00    --   95.80 -82.00-180.00  113
 25  \w     80.00 105.00   1.00    5.00    --   95.80 -82.00 120.00   25
 26  \w      6.00 121.00   1.00    5.00    --   95.80 -15.00   0.00  115
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): 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      -0.0620587000
_diffrn_orient_matrix_UB_12      0.0564677000
_diffrn_orient_matrix_UB_13      -0.0059804000
_diffrn_orient_matrix_UB_21      0.0033855000
_diffrn_orient_matrix_UB_22      0.0176125000
_diffrn_orient_matrix_UB_23      0.0847653000
_diffrn_orient_matrix_UB_31      0.0427042000
_diffrn_orient_matrix_UB_32      0.0806110000
_diffrn_orient_matrix_UB_33      -0.0143467000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            56632
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.073
_diffrn_reflns_theta_max         67.073
_diffrn_reflns_theta_min         3.787
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.00021(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         9999
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0793
_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^)+(0.1241P)^2^+0.1255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2063
_refine_ls_wR_factor_ref         0.2262
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6121
_reflns_number_total             9999
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra02417f2.cif
_cod_data_source_block           exp_2053
_cod_database_code               7248729
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.940
_shelx_estimated_absorpt_t_min   0.835
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Rigid bond restraints
 C26, C31, C30, C29, C28, C27
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C31 \\sim C30 \\sim C29 \\sim C28 \\sim C27 \\sim C26: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10),
 C11(H11), C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C21(H21), C24(H24),
  C27(H27), C28(H28), C29(H29), C30(H30), N7(H7), C33(H33), C34(H34), C35(H35),
 C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45),
  C46(H46), C48(H48), C49(H49), C52(H52), C55(H55), C58(H58), C59(H59),
 C60(H60), C61(H61)
;
_shelx_res_checksum              10081
_shelx_fab_checksum              46017
_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 3.981
_oxdiff_exptl_absorpt_empirical_full_min 0.321