Emission enhancement and high sensitivity of a π-conjugated dye towards pressure: the synergistic effect of supramolecular interactions and H-aggregation
Sun, Zhanghua; Zang, Qiguang; Luo, Qing; Lv, Chunyan; Cao, Feng; Song, Qingbao; Zhao, Ruiyang; Zhang, Yujian; Wong, Wai-Yeung; Chemical Communications  (2019) –; doi:10.1039/C9CC00978G

data_7123257
_publ_section_title
;
 Emission enhancement and high sensitivity of a \p-conjugated dye towards
 pressure: the synergistic effect of supramolecular interactions and
 H-aggregation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC00978G
_journal_year                    2019
_chemical_formula_moiety         'C34 H26 N4 O S'
_chemical_formula_sum            'C34 H26 N4 O S'
_chemical_formula_weight         538.65
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc21v98h
_audit_creation_date             2019-03-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-09 deposited with the CCDC.    2019-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.704(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3663(9)
_cell_length_b                   15.3052(5)
_cell_length_c                   10.2855(5)
_cell_measurement_reflns_used    4705
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.2240
_cell_measurement_theta_min      3.9100
_cell_volume                     2631.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_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    -53.00   8.00   0.50    0.50    --    0.00 -38.00-150.00  122
  2  \w    -12.00  19.00   0.50    0.50    --    0.00  72.00-150.00   62
  3  \w     24.00  56.00   0.50    0.50    --    0.00  72.00-150.00   64
  4  \w     -4.00  70.00   0.50    0.97    --    5.00  48.00  45.75  148
  5  \w   -100.00 -10.00   0.50    0.97    --  -98.80  19.00-150.00  180
  6  \w    -99.00  -9.00   0.50    0.97    --  -98.80  72.00-120.00  180
  7  \w    -43.00 -11.00   0.50    0.97    --  -98.80  38.00  30.00   64
  8  \w   -113.00 -43.00   0.50    0.97    --  -98.80  72.00  60.00  140
  9  \w    -72.00 -14.00   0.50    0.97    --  -98.80  72.00  30.00  116
 10  \w   -112.00 -28.00   0.50    0.97    --  -98.80  57.00   0.00  168
 11  \w   -110.00 -83.00   0.50    0.97    --  -98.80  19.00 120.00   54
 12  \w    -38.00  -9.00   0.50    0.97    --  -98.80  19.00 120.00   58
 13  \w   -113.00 -10.00   0.50    0.97    --  -98.80  38.00-180.00  206
 14  \w   -113.00 -64.00   0.50    0.97    --  -98.80  38.00  30.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0185804000
_diffrn_orient_matrix_UB_12      0.0926236000
_diffrn_orient_matrix_UB_13      -0.0414402000
_diffrn_orient_matrix_UB_21      0.0902657000
_diffrn_orient_matrix_UB_22      -0.0197405000
_diffrn_orient_matrix_UB_23      0.0489891000
_diffrn_orient_matrix_UB_31      -0.0016507000
_diffrn_orient_matrix_UB_32      -0.0339341000
_diffrn_orient_matrix_UB_33      -0.1417992000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14050
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.701
_diffrn_reflns_theta_min         2.643
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.374
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0814
_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^)+(0.0813P)^2^+10.5289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2318
_refine_ls_wR_factor_ref         0.2398
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4089
_reflns_number_total             5184
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc00978g2.cif
_cod_data_source_block           1
_cod_database_code               7123257
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.94
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N004(H004), N005(H005), C006(H006), C00B(H00B), C00F(H00F), C00G(H00G),
 C00H(H00H), C00L(H00L), C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C012(H012), C013(H013), C014(H014)
2.b Idealised Me refined as rotating group:
 C010(H01A,H01B,H01C)
;
_shelx_res_checksum              30328
_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 1.980
_oxdiff_exptl_absorpt_empirical_full_min 0.602