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_7247395
_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 Br2 Cu2 I4 N4'
_chemical_formula_sum            'C26 H36 Br2 Cu2 I4 N4'
_chemical_formula_weight         1199.09
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2022-07-07
_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                90
_cell_angle_beta                 107.318(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3175(4)
_cell_length_b                   16.9139(5)
_cell_length_c                   12.8313(3)
_cell_measurement_reflns_used    2526
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.56
_cell_measurement_theta_min      2.41
_cell_volume                     3380.80(16)
_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 0.999
_diffrn_measured_fraction_theta_max 0.988
_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  0.1406
_diffrn_reflns_av_unetI/netI     0.1791
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27975
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         2.053
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.298
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.356
_exptl_crystal_description       needle
_exptl_crystal_F_000             2240
_refine_diff_density_max         0.709
_refine_diff_density_min         -1.376
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.674
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.674
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3472
_reflns_number_total             7693
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00815k2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7247393--7247397.cif.'
_cod_database_code               7247395
_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:
 C2(H2a,H2b), C5(H5a,H5b), C15(H15a,H15b), C21(H21a,H21b), C34(H34a,H34b),
 C40(H40a,H40b), C46(H46a,H46b), C60(H60a,H60b), C3(H3a,H3b), C11(H11a,H11b),
 C7(H7a,H7b), C9(H9a,H9b), C19(H19a,H19b), C17(H17a,H17b)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C35(H35), C14(H14), C8(H8), C12(H12), C1(H1), C10(H10), C16(H16)
;
_shelx_res_checksum              80829
_olex2_submission_special_instructions 'No special instructions were received'