Encapsulating third donors into D‒A hybrid heterostructures to form three-component charge-transfer complexes for enhanced electrical properties
Li, Meng-Hua; You, Ming-Hua; Lin, Mei-Jin; Dalton Transactions  (2021) –; doi:10.1039/D1DT02230J

data_7708329
_publ_section_title
;
 Encapsulating third donors into D--A hybrid heterostructures to form
 three-component charge-transfer complexes for enhanced electrical
 properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02230J
_journal_year                    2021
_chemical_formula_moiety         'Cu4 I6, I2, C16 H14 N4 S2'
_chemical_formula_sum            'C16 H14 Cu4 I8 N4 S2'
_chemical_formula_weight         1595.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-07-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-03 deposited with the CCDC.	2021-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                110.950(5)
_cell_angle_beta                 97.265(5)
_cell_angle_gamma                94.237(5)
_cell_formula_units_Z            1
_cell_length_a                   5.9584(3)
_cell_length_b                   11.7691(7)
_cell_length_c                   12.0851(6)
_cell_measurement_reflns_used    5251
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3230
_cell_measurement_theta_min      2.9920
_cell_volume                     778.58(8)
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.822
_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     31.00  77.00   0.50    6.00    --    5.00  55.00-180.00   92
  2  \w    -12.00  77.00   0.50    6.00    --   -9.60  55.00-150.00  178
  3  \w    -21.00  75.00   0.50    6.00    --   -9.60  55.00   0.00  192
  4  \w    -96.00 -60.00   0.50    6.00    --   -9.60  43.00 -90.00   72
  5  \w    -15.00  11.00   0.50    6.00    --   -9.60  43.00 -90.00   52
  6  \w     43.00  68.00   0.50    6.00    --   -9.60  43.00 -90.00   50
  7  \w    -85.00 -38.00   0.50    6.00    --   -9.60  55.00-150.00   94
  8  \w    -97.00  63.00   0.50    6.00    --   -9.60  55.00 120.00  320
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1169400000
_diffrn_orient_matrix_UB_12      0.0032155000
_diffrn_orient_matrix_UB_13      0.0228398000
_diffrn_orient_matrix_UB_21      0.0227054000
_diffrn_orient_matrix_UB_22      -0.0272709000
_diffrn_orient_matrix_UB_23      -0.0594173000
_diffrn_orient_matrix_UB_31      0.0212800000
_diffrn_orient_matrix_UB_32      0.0589966000
_diffrn_orient_matrix_UB_33      -0.0026475000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.822
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10094
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.582
_diffrn_reflns_theta_min         2.074
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    10.775
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41235
_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            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    3.403
_exptl_crystal_description       plate
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.919
_refine_diff_density_min         -1.780
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0466P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2807
_reflns_number_total             3599
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02230j2.cif
_cod_data_source_block           liszocui-i2
_cod_original_cell_volume        778.57(8)
_cod_database_code               7708329
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.479
_shelx_estimated_absorpt_t_min   0.130
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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:
 C6(H6), C4(H4), C2(H2), C3(H3)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_shelx_res_checksum              80931
_shelx_hkl_checksum              44458
_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 3.502
_oxdiff_exptl_absorpt_empirical_full_min 0.637