Realizing luminescent from cuprous iodide complexes with high quantum yields by introducing planar aromatic groups and modification with halogen atoms on the ligand
Mensah, Abraham; Chen, Wei-Min; Kweku, Ennin Vendish; Liu, Peng-Lai; Shao, Juan-Juan; Wang, Fang-Ming; Chen, Li-Zhuang; CrystEngComm 25 (2023) 5722–5729; doi:10.1039/D3CE00815K

data_7247396
_publ_section_title
;
 Realizing luminescent from cuprous iodide complexes with high quantum
 yields by introducing planar aromatic groups and modification with
 halogen atoms on the ligand
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              5722
_journal_page_last               5729
_journal_paper_doi               10.1039/D3CE00815K
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C26 H36 Cu4 I8 N4'
_chemical_formula_sum            'C26 H36 Cu4 I8 N4'
_chemical_formula_weight         1673.95
_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             2021-05-06
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2022-12-14 deposited with the CCDC.	2023-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                81.554(4)
_cell_angle_beta                 85.562(4)
_cell_angle_gamma                84.147(4)
_cell_formula_units_Z            1
_cell_length_a                   7.9774(11)
_cell_length_b                   8.6192(13)
_cell_length_c                   14.768(2)
_cell_measurement_reflns_used    2689
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.60
_cell_volume                     997.2(2)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_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      296.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7028
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.848
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.319
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.787
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_refine_diff_density_max         1.454
_refine_diff_density_min         -1.437
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0542P)^2^+0.6822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1272
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3248
_reflns_number_total             4047
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00815k2.cif
_cod_data_source_block           22
_cod_depositor_comments
'Adding full bibliography for 7247393--7247397.cif.'
_cod_database_code               7247396
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C13(H13A,H13B), C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B),
 C12(H12A,H12B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C4(H4), C1(H1)
;
_shelx_res_checksum              53395
_olex2_submission_special_instructions 'No special instructions were received'