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_7247393
_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         'C28 H42 Cu3 I5 N4'
_chemical_formula_sum            'C28 H42 Cu3 I5 N4'
_chemical_formula_weight         1259.77
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2022-10-10
_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                86.956(3)
_cell_angle_beta                 83.873(3)
_cell_angle_gamma                88.591(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1442(5)
_cell_length_b                   10.9745(6)
_cell_length_c                   17.6401(9)
_cell_measurement_reflns_used    9697
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.33
_cell_volume                     1949.50(18)
_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)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.1393
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22324
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.405
_diffrn_reflns_theta_max         24.405
_diffrn_reflns_theta_min         1.859
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.603
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'metallic colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_description       needle
_exptl_crystal_F_000             1180
_refine_diff_density_max         9.820
_refine_diff_density_min         -2.030
_refine_diff_density_rms         0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0817
_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^)+(0.1554P)^2^+14.8653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2356
_refine_ls_wR_factor_ref         0.2512
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4943
_reflns_number_total             6377
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00815k2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 7247393--7247397.cif.'
_cod_database_code               7247393
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C9(H9A,H9B), C10(H10A,H10B), C13(H13A,H13B),
 C16(H16A,H16B), C20(H20A,H20B), C24(H24A,H24B), C38(H38A,H38B), C51(H51A,H51B),
  C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C14(H14), C15(H15), C27(H27), C1(H1), C17(H17), C21(H21), C1AA(H1AA)
2.c Idealised Me refined as rotating group:
 C0AA(H0AA,H0AB,H0AC), C2AA(H2AA,H2AB,H2AC)
;
_shelx_res_checksum              43360
_shelx_fab_checksum              97057
_olex2_submission_special_instructions 'No special instructions were received'