Acceptor–donor–acceptor-linked triphenylamine and phenothiazine motifs as cousin molecules: the methyl effect on stimuli-responsiveness, crystallochromism, and dual-state emission
Bhuin, Shouvik; Bhattacharya, Suman; Chakravarty, Manab; New Journal of Chemistry 45 (2021) 21236–21247; doi:10.1039/D1NJ04190H

data_7061041
_publ_section_title
;
 Acceptor--donor--acceptor-linked triphenylamine and phenothiazine motifs
 as cousin molecules: the methyl effect on stimuli-responsiveness,
 crystallochromism, and dual-state emission
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21236
_journal_page_last               21247
_journal_paper_doi               10.1039/D1NJ04190H
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C26 H18 N4'
_chemical_formula_sum            'C26 H18 N4'
_chemical_formula_weight         386.44
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2020-06-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-02-12 deposited with the CCDC.	2021-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.9384(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0172(3)
_cell_length_b                   14.7978(3)
_cell_length_c                   8.29705(16)
_cell_measurement_reflns_used    4711
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      78.4190
_cell_measurement_theta_min      5.2470
_cell_volume                     2063.97(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_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     13.00  89.00   0.50   12.00    --    0.00  57.00  60.00  152
  2  \w    -29.00  26.00   0.50   12.00    --    0.00  77.00 120.00  110
  3  \w    -88.00  -8.00   0.50   12.00    --    0.00 -37.00 -60.00  160
  4  \w    104.00 138.00   0.50   48.00    --  107.20 -77.00-180.00   68
  5  \w     50.00 137.00   0.50   48.00    --  107.20 -82.00-120.00  174
  6  \w     28.00  73.00   0.50   48.00    --  107.20 -77.00-180.00   90
  7  \w     58.00 124.00   0.50   48.00    --  107.20 -30.00  90.00  132
  8  \w     19.00  44.00   0.50   48.00    --  107.20 -30.00  90.00   50
  9  \w     21.00  53.00   0.50   48.00    --  107.20 -82.00 -60.00   64
 10  \w     80.00 114.00   0.50   48.00    --  107.20 -82.00 -60.00   68
 11  \w     42.00 132.00   0.50   48.00    --  107.20 -61.00   0.00  180
 12  \w     61.00 115.00   0.50   48.00    --  107.20 -82.00   0.00  108
 13  \w     91.00 197.00   0.50   48.00    --  107.20  45.00 120.00  212
 14  \w     88.00 186.00   0.50   48.00    --  107.20  45.00 150.00  196
;
_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      0.0326279000
_diffrn_orient_matrix_UB_12      0.0963339000
_diffrn_orient_matrix_UB_13      0.0347406000
_diffrn_orient_matrix_UB_21      -0.0855989000
_diffrn_orient_matrix_UB_22      0.0372864000
_diffrn_orient_matrix_UB_23      -0.0262733000
_diffrn_orient_matrix_UB_31      -0.0038008000
_diffrn_orient_matrix_UB_32      -0.0129690000
_diffrn_orient_matrix_UB_33      0.1827699000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            12949
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.613
_diffrn_reflns_theta_min         3.980
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       needle
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0670
_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^)+(0.0985P)^2^+0.6480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.2056
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3233
_reflns_number_total             4377
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj04190h2.cif
_cod_data_source_block           exp_400-sbamact
_cod_depositor_comments
'Adding full bibliography for 7061040--7061042.cif.'
_cod_original_cell_volume        2063.96(7)
_cod_database_code               7061041
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Rotating group:
 N2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C14(H14), C13(H13), C3(H3), C2(H2), C22(H22), C23(H23),
 C18(H18), C16(H16), C26(H26), C17(H17), C19(H19), C20(H20), C25(H25), C24(H24)
;
_shelx_res_checksum              19093
_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 1.736
_oxdiff_exptl_absorpt_empirical_full_min 0.425