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_7123258
_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         'C35 H26 N4 O2 S'
_chemical_formula_sum            'C35 H28 N4 O2 S'
_chemical_formula_weight         568.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-07-24
_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                82.6200(15)
_cell_angle_beta                 86.5593(16)
_cell_angle_gamma                70.244(2)
_cell_formula_units_Z            2
_cell_length_a                   7.25705(16)
_cell_length_b                   9.16553(18)
_cell_length_c                   22.3109(4)
_cell_measurement_reflns_used    7632
_cell_measurement_temperature    99.9(8)
_cell_measurement_theta_max      73.3180
_cell_measurement_theta_min      4.0270
_cell_volume                     1384.87(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_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      99.9(8)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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    -87.00 -42.00   0.50    0.50    --    0.00 -57.00-120.00   90
  2  \w    -21.00  13.00   0.50    0.50    --    0.00 -57.00-120.00   68
  3  \w    -81.00  15.00   0.50    0.50    --    5.00 -38.00 150.00  192
  4  \w    -64.00  16.00   0.50    0.50    --    5.00 -72.00  90.00  160
  5  \w   -113.00 -10.00   0.50    0.50    --  -98.80  72.00  30.00  206
  6  \w   -107.00  -9.00   0.50    0.50    --  -98.80  19.00 -30.00  196
  7  \w   -108.00 -50.00   0.50    0.50    --  -98.80  72.00 -30.00  116
  8  \w   -111.00 -10.00   0.50    0.50    --  -98.80  72.00 120.00  202
  9  \w    -74.00 -48.00   0.50    0.50    --  -98.80  72.00 150.00   52
 10  \w    -84.00 -52.00   0.50    0.50    --  -98.80  57.00-120.00   64
 11  \w   -102.00 -12.00   0.50    0.50    --  -98.80  19.00  60.00  180
 12  \w    -51.00 -15.00   0.50    0.50    --  -98.80  72.00-180.00   72
 13  \w   -107.00 -32.00   0.50    0.50    --  -98.80  72.00  90.00  150
 14  \w    -94.00 -37.00   0.50    0.50    --  -98.80  72.00 -90.00  114
 15  \w    -98.00 -55.00   0.50    0.50    --  -98.80  72.00-180.00   86
 16  \w   -113.00 -27.00   0.50    0.50    --  -98.80  72.00-120.00  172
 17  \w   -109.00 -74.00   0.50    0.50    --  -98.80  57.00  60.00   70
 18  \w    -37.00 -12.00   0.50    0.50    --  -98.80  57.00  60.00   50
 19  \w   -185.00 -11.00   0.50    0.50    --  -98.80   0.00 -90.00  348
;
_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      0.0376181000
_diffrn_orient_matrix_UB_12      0.1291061000
_diffrn_orient_matrix_UB_13      -0.0452744000
_diffrn_orient_matrix_UB_21      -0.0333737000
_diffrn_orient_matrix_UB_22      -0.0804516000
_diffrn_orient_matrix_UB_23      -0.0528885000
_diffrn_orient_matrix_UB_31      -0.2199197000
_diffrn_orient_matrix_UB_32      0.0958295000
_diffrn_orient_matrix_UB_33      0.0015521000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11937
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         3.996
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    1.363
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         4865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0425P)^2^+0.4894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0905
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4471
_reflns_number_total             4865
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc00978g2.cif
_cod_data_source_block           bt2a_dmeo
_cod_database_code               7123258
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.960
_shelx_estimated_absorpt_t_min   0.935
_reflns_odcompleteness_completeness 98.20
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00G(H00G), C00I(H00I), C00K(H00K), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00S(H00S), C00V(H00V), C00W(H00W),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014),
 C015(H015), C016(H016)
2.b Idealised Me refined as rotating group:
 C00X(H00A,H00B,H00D), C00Y(H00E,H00F,H00H)
;
_shelx_res_checksum              30087
_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 1.182
_oxdiff_exptl_absorpt_empirical_full_min 0.836