Functionalized naphthalenediimide based supramolecular charge-transfer complexes via self-assembly and their photophysical properties
Rani, Pooja; Husain, Ahmad; Shukla, Ananya; Singla, Neha; Srivastava, Ankit Kumar; Kumar, Gulshan; Bhasin, K. K.; Kumar, Girijesh; CrystEngComm 23 (2021) 1859–1869; doi:10.1039/D0CE01719A

data_7242029
_publ_section_title
;
 Functionalized naphthalenediimide based supramolecular charge-transfer
 complexes via self-assembly and their photophysical properties
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1859
_journal_page_last               1869
_journal_paper_doi               10.1039/D0CE01719A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety
'2(C6 H2 N3 O7), C36 H22 N4 O4, 2(C2 H6 O S), H2 O'
_chemical_formula_sum            'C52 H40 N10 O21 S2'
_chemical_formula_weight         1205.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-17
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6197)
;
_audit_update_record
;
2020-12-27 deposited with the CCDC.	2021-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.676(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6037(3)
_cell_length_b                   10.0174(2)
_cell_length_c                   32.0776(5)
_cell_measurement_reflns_used    16523
_cell_measurement_temperature    138
_cell_measurement_theta_max      26.9650
_cell_measurement_theta_min      3.3340
_cell_volume                     5242.98(17)
_computing_cell_refinement       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      138
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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    -59.00 -34.00   0.50   11.00    --   -9.79 -41.00 -62.00   50
  2  \w     -9.00  16.00   0.50   11.00    --   -9.79  41.00  90.00   50
  3  \w     -2.00  63.00   0.50   11.00    --   10.07  41.00  90.00  130
  4  \w    -53.00 -25.00   0.50   11.00    --   10.07 -41.00 -62.00   56
  5  \w    -30.00  -3.00   0.50   11.00    --   -9.79 125.00  30.00   54
  6  \w    -27.00  55.00   0.50   11.00    --   -9.79  77.00 -60.00  164
  7  \w    -58.00  -3.00   0.50   11.00    --   -9.79 125.00-150.00  110
  8  \w    -79.00   2.00   0.50   11.00    --   -9.79 -19.00 -60.00  162
  9  \w    -34.00  -8.00   0.50   11.00    --   10.07 124.00-119.03   52
 10  \w     31.00  58.00   0.50   11.00    --   10.07-125.00 120.00   54
 11  \w    -35.00  -9.00   0.50   11.00    --   10.07 -38.00-180.00   52
 12  \w     22.00  55.00   0.50   11.00    --   10.07-125.00  30.00   66
 13  \w    -32.00   3.00   0.50   11.00    --   10.07 118.00   4.92   70
 14  \w    -60.00  20.00   0.50   11.00    --   10.07 -19.00  60.00  160
 15  \w      4.00  51.00   0.50   11.00    --   10.07-125.00-180.00   94
 16  \w    -19.00  41.00   0.50   11.00    --   10.07 -99.00-150.00  120
 17  \w     29.00  57.00   0.50   11.00    --   10.07  38.00 -90.00   56
 18  \w    -28.00  -3.00   0.50   11.00    --   10.07 124.00 148.61   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0045995000
_diffrn_orient_matrix_UB_12      -0.0595835000
_diffrn_orient_matrix_UB_13      0.0112786000
_diffrn_orient_matrix_UB_21      -0.0388177000
_diffrn_orient_matrix_UB_22      0.0222786000
_diffrn_orient_matrix_UB_23      0.0033894000
_diffrn_orient_matrix_UB_31      -0.0190110000
_diffrn_orient_matrix_UB_32      -0.0311069000
_diffrn_orient_matrix_UB_33      -0.0191744000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            34355
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.192
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017)
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    1.527
_exptl_crystal_description       block
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0580P)^2^+4.3339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1202
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3926
_reflns_number_total             4784
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01719a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7242027--7242029.cif.'
_cod_database_code               7242029
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C30 H30 N5 O8 S4'
_shelx_estimated_absorpt_t_max   0.977
_shelx_estimated_absorpt_t_min   0.962
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C13(H13), C7(H7), C12(H12), C10(H10), C15(H15), C21(H21),
 C23(H23), C9(H9), C16(H16), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C25(H25A,H25B,H25C)
;
_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 1.227
_oxdiff_exptl_absorpt_empirical_full_min 0.723