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_7242027
_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         'C36 H20 N4 O4'
_chemical_formula_sum            'C36 H20 N4 O4'
_chemical_formula_weight         572.56
_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             2020-01-02
_audit_creation_method
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-12-27 deposited with the CCDC.	2021-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.028(6)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   13.1438(7)
_cell_length_b                   17.2839(10)
_cell_length_c                   17.6953(11)
_cell_measurement_reflns_used    6382
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      22.8270
_cell_measurement_theta_min      3.4060
_cell_volume                     3900.1(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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)'
_diffrn_ambient_temperature      298.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.933
_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    -27.00  61.00   0.50   20.00    --   -9.95  15.00  91.00  176
  2  \w    -38.00 -13.00   0.50   20.00    --   -9.95 -15.00 -79.00   50
  3  \w     14.00  39.00   0.50   20.00    --   10.22  15.00  91.00   50
  4  \w    -62.00  22.00   0.50   20.00    --   10.22 -15.00 -79.00  168
  5  \w    -55.00  -3.00   0.50   20.00    --   -9.95 125.00-180.00  104
  6  \w    -15.00  11.00   0.50   20.00    --   -9.95  38.00 150.00   52
  7  \w    -46.00 -21.00   0.50   20.00    --   -9.95 125.00 -30.00   50
  8  \w    -72.00  14.00   0.50   20.00    --   -9.95 -77.00 120.00  172
  9  \w     18.00  45.00   0.50   20.00    --   10.22  38.00  30.00   54
 10  \w      3.00  28.00   0.50   20.00    --   10.22-125.00-150.00   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      0.0069397000
_diffrn_orient_matrix_UB_12      -0.0080422000
_diffrn_orient_matrix_UB_13      0.0402356000
_diffrn_orient_matrix_UB_21      0.0551057000
_diffrn_orient_matrix_UB_22      -0.0011812000
_diffrn_orient_matrix_UB_23      0.0045941000
_diffrn_orient_matrix_UB_31      0.0029918000
_diffrn_orient_matrix_UB_32      0.0402288000
_diffrn_orient_matrix_UB_33      0.0081725000
_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  0.0864
_diffrn_reflns_av_unetI/netI     0.1196
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33236
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_min         3.195
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       plate
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         8322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.866
_refine_ls_R_factor_all          0.1990
_refine_ls_R_factor_gt           0.0631
_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^)+(0.0665P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1682
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3143
_reflns_number_total             8322
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01719a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7242027--7242029.cif.'
_cod_database_code               7242027
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O '
_shelx_estimated_absorpt_t_max   0.997
_shelx_estimated_absorpt_t_min   0.962
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C18(H18), C35(H35), C22(H22), C44(H44), C33(H33), C53(H53),
 C43(H43), C17(H17), C47(H47), C7(H7), C30(H30), C46(H46), C40(H40), C10(H10),
 C27(H27), C11(H11), C8(H8), C38(H38), C28(H28), C4(H4), C54(H54), C36(H36),
 C31(H31), C32(H32), C2(H2), C5(H5), C41(H41), C37(H37), C1(H1)
;
_shelx_res_checksum              15298
_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 1.493
_oxdiff_exptl_absorpt_empirical_full_min 0.540