Safeguarding long-lived excitons from excimer traps in H-aggregated dye-assemblies.
Samanta, Samaresh; Ray, Subir Kumar; Deolka, Shubham; Saha, Sudipta; K R, Pradeep; Bhowal, Rohit; Ghosh, Nirmalya; Chaudhuri, Debangshu; Chemical science 11 (2020) 5710–5715; doi:10.1039/d0sc01784a

data_1558093
_publ_section_title
;
 Safeguarding long-lived excitons from excimer traps in H-aggregated
 dye-assemblies.
;
_journal_issue                   22
_journal_name_full               'Chemical science'
_journal_page_first              5710
_journal_page_last               5715
_journal_paper_doi               10.1039/d0sc01784a
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C45 H44 N2 O4'
_chemical_formula_sum            'C45 H44 N2 O4'
_chemical_formula_weight         676.82
_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
_audit_creation_date             2019-11-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-25 deposited with the CCDC.	2020-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.106(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.3782(16)
_cell_length_b                   16.4038(6)
_cell_length_c                   8.0743(4)
_cell_measurement_reflns_used    4337
_cell_measurement_temperature    293
_cell_measurement_theta_max      63.9810
_cell_measurement_theta_min      3.1250
_cell_volume                     3605.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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)'
_diffrn_ambient_temperature      293.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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    -29.00 108.00   1.00   10.00    --   26.31  38.00 120.00  137
  2  \w     57.00 121.00   1.00   10.00    --   26.31 178.00-180.00   64
  3  \w    -12.00 102.00   1.00   10.00    --   26.31  57.00-120.00  114
  4  \w     20.00 147.00   1.00   10.00    --   67.16  45.00 -30.00  127
  5  \w    100.00 153.00   1.00   10.00    --   67.16 111.00   0.00   53
  6  \w     57.00 150.00   1.00   10.00    --   67.16 178.00 -60.00   93
  7  \w    102.00 153.00   1.00   10.00    --   67.16 101.00 136.00   51
  8  \w     57.00 150.00   1.00   10.00    --   67.16 178.00-180.00   93
  9  \w    100.00 153.00   1.00   10.00    --   67.16 111.00 -60.00   53
 10  \w    100.00 153.00   1.00   10.00    --   67.16 111.00  90.00   53
 11  \w     36.00 178.00   1.00   10.00    --  108.00  32.00-120.00  142
 12  \w    101.00 178.00   1.00   10.00    --  108.00 104.00  90.00   77
 13  \w    101.00 178.00   1.00   10.00    --  108.00 104.00 -60.00   77
 14  \w     29.00 145.00   1.00   10.00    --  108.00 -65.00 -60.00  116
 15  \w     86.00 178.00   1.00   10.00    --  108.00 138.00-180.00   92
 16  \w     25.00 178.00   1.00   10.00    --  108.00 -32.00 150.00  153
 17  \w     65.00 178.00   1.00   10.00    --  108.00  77.00 -90.00  113
 18  \w     21.00 113.00   1.00   10.00    --  108.00-104.00  30.00   92
 19  \w     21.00 113.00   1.00   10.00    --  108.00-104.00 150.00   92
 20  \w     86.00 178.00   1.00   10.00    --  108.00 138.00   0.00   92
 21  \w    101.00 178.00   1.00   10.00    --  108.00 104.00 150.00   77
 22  \w    101.00 178.00   1.00   10.00    --  108.00 104.00-150.00   77
 23  \w    -29.00  17.00   1.00   10.00    --   26.31 101.00 136.00   46
 24  \w    -55.00  82.00   1.00   10.00    --   26.31 -38.00-120.00  137
 25  \w    -50.00  64.00   1.00   10.00    --   26.31 -57.00 120.00  114
 26  \w     30.00 144.00   1.00   10.00    --   67.16  61.00-120.00  114
 27  \w     20.00 147.00   1.00   10.00    --   67.16  45.00-180.00  127
 28  \w    100.00 153.00   1.00   10.00    --   67.16 111.00 -90.00   53
 29  \w     20.00 147.00   1.00   10.00    --   67.16  45.00  90.00  127
 30  \w    100.00 153.00   1.00   10.00    --   67.16 111.00  30.00   53
 31  \w     24.00 152.00   1.00   10.00    --   67.16  77.00   0.00  128
 32  \w     65.00 151.00   1.00   10.00    --  108.00  77.00  30.00   86
 33  \w     65.00 178.00   1.00   10.00    --  108.00  77.00-120.00  113
 34  \w     21.00 113.00   1.00   10.00    --  108.00-104.00 -60.00   92
 35  \w     36.00 178.00   1.00   10.00    --  108.00  32.00 150.00  142
 36  \w     25.00 178.00   1.00   10.00    --  108.00  21.00  60.00  153
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0561212000
_diffrn_orient_matrix_UB_12      -0.0119402000
_diffrn_orient_matrix_UB_13      -0.0143333000
_diffrn_orient_matrix_UB_21      0.0073688000
_diffrn_orient_matrix_UB_22      -0.0888561000
_diffrn_orient_matrix_UB_23      0.0593648000
_diffrn_orient_matrix_UB_31      -0.0005367000
_diffrn_orient_matrix_UB_32      0.0280389000
_diffrn_orient_matrix_UB_33      0.1817858000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            33847
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        66.529
_diffrn_reflns_theta_max         66.529
_diffrn_reflns_theta_min         3.145
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'reddish red'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       needle
_exptl_crystal_F_000             1440
_exptl_crystal_preparation       Solvothermal
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1536
_refine_ls_R_factor_gt           0.0831
_refine_ls_shift/su_max          1.391
_refine_ls_shift/su_mean         0.056
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1847P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2492
_refine_ls_wR_factor_ref         0.3254
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2777
_reflns_number_total             6280
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc01784a2.cif
_cod_data_source_block           d@new
_cod_depositor_comments
;Adding full bibliography for 1558093.cif.

 Adding full bibliography for 1558093.cif.
;
_cod_database_code               1558093
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N O'
_shelx_estimated_absorpt_t_max   0.940
_shelx_estimated_absorpt_t_min   0.940
_reflns_odcompleteness_completeness 97.58
_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 C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C33(H33)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C42(H42A,H42B), C41(H41A,H41B), C35(H35A,H35B), C40(H40A,H40B),
 C44(H44A,H44B), C43(H43A,H43B), C38(H38A,H38B), C36(H36A,H36B), C37(H37A,H37B),
  C34(H34A,H34B)
2.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C15(H15), C19(H19), C24(H24), C3(H3), C25(H25), C14(H14), C30(H30),
 C29(H29), C4(H4), C6(H6), C5(H5)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C45(H45A,H45B,H45C), C39(H39A,H39B,H39C)
;
_olex2_submission_original_sample_id D@New
_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 1.712
_oxdiff_exptl_absorpt_empirical_full_min 0.511