Structural characterization and luminescence properties of trigonal Cu(i) iodine/bromine complexes comprising cation–π interactions
Yin, Xiaolin; Liu, Chunmei; Liu, Shuang; Cao, Mengmeng; Rawson, Jeremy M.; Xu, Yan; Zhang, Bin; New Journal of Chemistry 46 (2022) 6185–6192; doi:10.1039/D2NJ00318J

data_7061328
_publ_section_title
;
 Structural characterization and luminescence properties of trigonal Cu(i)
 iodine/bromine complexes comprising cation--\p interactions
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6185
_journal_page_last               6192
_journal_paper_doi               10.1039/D2NJ00318J
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         '1(C43 H32 Cl Cu N2 P2), 0.75[C2H3N]'
_chemical_formula_sum            'C44.5 H34.25 Cl Cu N2.75 P2'
_chemical_formula_weight         768.42
_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             2022-02-12
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-02-11 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.44
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.975(4)
_cell_length_b                   11.948(2)
_cell_length_c                   17.490(3)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.907
_cell_measurement_theta_min      2.336
_cell_volume                     3638.0(12)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55089
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.125
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1034 before and 0.0594 after correction.
The Ratio of minimum to maximum transmission is 0.9022.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       block
_exptl_crystal_F_000             1586
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         7417
_refine_ls_number_restraints     937
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0644P)^2^+1.2406P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1328
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4196
_reflns_number_total             7417
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj00318j2.cif
_cod_data_source_block           mo_190702l_0m_a
_cod_depositor_comments
'Adding full bibliography for 7061326--7061328.cif.'
_cod_original_formula_sum        'C44.50 H34.25 Cl Cu N2.75 P2'
_cod_database_code               7061328
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.870
_shelx_estimated_absorpt_t_min   0.646
_olex2_refinement_description
;
1. Restrained distances
 Cu1-P1 \\sim Cu1A-P1A
 with sigma of 0.02
 C19-C26 \\sim C19A-C26A
 with sigma of 0.04
 Cu1-P2 \\sim Cu1A-P2A
 with sigma of 0.02
 C13-C17 \\sim C13A-C17A
 with sigma of 0.04
 P2-C1 \\sim P2A-C1A
 with sigma of 0.02
 P2-C7 \\sim P2A-C7A
 with sigma of 0.02
 P2-C13 \\sim P2A-C13A
 with sigma of 0.02
 Cu1-Cl1 \\sim Cu1A-Cl1A
 with sigma of 0.02
 P1-C32 \\sim P1A-C32A
 with sigma of 0.02
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
 N1-C19 \\sim N1A-C19A
 with sigma of 0.02
 N1-C20 \\sim N1A-C20A
 with sigma of 0.02
 C40-C43 \\sim C40A-C43A
 with sigma of 0.04
 N2-C19 \\sim N2A-C19A
 with sigma of 0.02
 N2-C25 \\sim N2A-C25A
 with sigma of 0.02
 N2-C26 \\sim N2A-C26A
 with sigma of 0.02
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 C1-C6 \\sim C1A-C6A
 with sigma of 0.02
 C8-C12 \\sim C8A-C12A
 with sigma of 0.04
 P1-C31 \\sim P1A-C31A
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C14-C18 \\sim C14A-C18A
 with sigma of 0.04
 C17-C19 \\sim C17A-C19A
 with sigma of 0.04
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C23-C25 \\sim C23A-C25A
 with sigma of 0.04
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C27-C29 \\sim C27A-C29A
 with sigma of 0.04
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C32-C36 \\sim C32A-C36A
 with sigma of 0.04
 C7-C8 \\sim C7A-C8A
 with sigma of 0.02
 C7-C12 \\sim C7A-C12A
 with sigma of 0.02
 C39-C41 \\sim C39A-C41A
 with sigma of 0.04
 C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
 C10-C11 \\sim C10A-C11A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C13-C18 \\sim C13A-C18A
 with sigma of 0.02
 C38-C41 \\sim C38A-C41A
 with sigma of 0.04
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C10-C12 \\sim C10A-C12A
 with sigma of 0.04
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C16-C18 \\sim C16A-C18A
 with sigma of 0.04
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.04
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 C20-C22 \\sim C20A-C22A
 with sigma of 0.04
 C20-C25 \\sim C20A-C25A
 with sigma of 0.02
 C21-C25 \\sim C21A-C25A
 with sigma of 0.04
 C21-C22 \\sim C21A-C22A
 with sigma of 0.02
 C26-C30 \\sim C26A-C30A
 with sigma of 0.04
 C22-C23 \\sim C22A-C23A
 with sigma of 0.02
 C23-C24 \\sim C23A-C24A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.04
 C24-C25 \\sim C24A-C25A
 with sigma of 0.02
 C32-C38 \\sim C32A-C38A
 with sigma of 0.04
 C26-C27 \\sim C26A-C27A
 with sigma of 0.02
 C33-C35 \\sim C33A-C35A
 with sigma of 0.04
 C26-C31 \\sim C26A-C31A
 with sigma of 0.02
 C34-C36 \\sim C34A-C36A
 with sigma of 0.04
 C27-C28 \\sim C27A-C28A
 with sigma of 0.02
 C28-C29 \\sim C28A-C29A
 with sigma of 0.02
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C39-C43 \\sim C39A-C43A
 with sigma of 0.04
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
 C32-C37 \\sim C32A-C37A
 with sigma of 0.02
 C40-C42 \\sim C40A-C42A
 with sigma of 0.04
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C34-C35 \\sim C34A-C35A
 with sigma of 0.02
 C35-C36 \\sim C35A-C36A
 with sigma of 0.02
 C36-C37 \\sim C36A-C37A
 with sigma of 0.02
 C38-C43 \\sim C38A-C43A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.02
 C7-C13 \\sim C7A-C13A
 with sigma of 0.04
 C8-C10 \\sim C8A-C10A
 with sigma of 0.04
 C40-C41 \\sim C40A-C41A
 with sigma of 0.02
 C9-C11 \\sim C9A-C11A
 with sigma of 0.04
 C13-C15 \\sim C13A-C15A
 with sigma of 0.04
 C13-C19 \\sim C13A-C19A
 with sigma of 0.04
 C14-C16 \\sim C14A-C16A
 with sigma of 0.04
 C15-C17 \\sim C15A-C17A
 with sigma of 0.04
 C19-C25 \\sim C19A-C25A
 with sigma of 0.04
 C20-C24 \\sim C20A-C24A
 with sigma of 0.04
 C21-C23 \\sim C21A-C23A
 with sigma of 0.04
 C22-C24 \\sim C22A-C24A
 with sigma of 0.04
 C25-C26 \\sim C25A-C26A
 with sigma of 0.04
 C26-C28 \\sim C26A-C28A
 with sigma of 0.04
 C27-C31 \\sim C27A-C31A
 with sigma of 0.04
 C29-C31 \\sim C29A-C31A
 with sigma of 0.04
 C31-C38 \\sim C31A-C38A
 with sigma of 0.04
 C32-C34 \\sim C32A-C34A
 with sigma of 0.04
 Cu1-C1 \\sim Cu1A-C1A
 with sigma of 0.04
 C33-C37 \\sim C33A-C37A
 with sigma of 0.04
 Cu1-C7 \\sim Cu1A-C7A
 with sigma of 0.04
 Cu1-C13 \\sim Cu1A-C13A
 with sigma of 0.04
 Cu1-C31 \\sim Cu1A-C31A
 with sigma of 0.04
 C35-C37 \\sim C35A-C37A
 with sigma of 0.04
 Cu1-C32 \\sim Cu1A-C32A
 with sigma of 0.04
 Cu1-C38 \\sim Cu1A-C38A
 with sigma of 0.04
 C38-C39 \\sim C38A-C39A
 with sigma of 0.04
 C38-C40 \\sim C38A-C40A
 with sigma of 0.04
 C38-C42 \\sim C38A-C42A
 with sigma of 0.04
 Cl1-P2 \\sim Cl1A-P2A
 with sigma of 0.04
 Cl1-P1 \\sim Cl1A-P1A
 with sigma of 0.04
 P2-P1 \\sim P2A-P1A
 with sigma of 0.04
 P2-C2 \\sim P2A-C2A
 with sigma of 0.04
 P2-C6 \\sim P2A-C6A
 with sigma of 0.04
 P2-C8 \\sim P2A-C8A
 with sigma of 0.04
 C39-C42 \\sim C39A-C42A
 with sigma of 0.04
 P2-C12 \\sim P2A-C12A
 with sigma of 0.04
 P2-C14 \\sim P2A-C14A
 with sigma of 0.04
 P2-C18 \\sim P2A-C18A
 with sigma of 0.04
 P1-C26 \\sim P1A-C26A
 with sigma of 0.04
 P1-C30 \\sim P1A-C30A
 with sigma of 0.04
 P1-C33 \\sim P1A-C33A
 with sigma of 0.04
 P1-C37 \\sim P1A-C37A
 with sigma of 0.04
 P1-C38 \\sim P1A-C38A
 with sigma of 0.04
 P1-C39 \\sim P1A-C39A
 with sigma of 0.04
 P1-C40 \\sim P1A-C40A
 with sigma of 0.04
 P1-C43 \\sim P1A-C43A
 with sigma of 0.04
 C41-C42 \\sim C41A-C42A
 with sigma of 0.04
 N1-N2 \\sim N1A-N2A
 with sigma of 0.04
 C41-C43 \\sim C41A-C43A
 with sigma of 0.04
 N1-C18 \\sim N1A-C18A
 with sigma of 0.04
 N1-C21 \\sim N1A-C21A
 with sigma of 0.04
 N1-C25 \\sim N1A-C25A
 with sigma of 0.04
 N2-C18 \\sim N2A-C18A
 with sigma of 0.04
 N2-C20 \\sim N2A-C20A
 with sigma of 0.04
 N2-C24 \\sim N2A-C24A
 with sigma of 0.04
 N2-C27 \\sim N2A-C27A
 with sigma of 0.04
 N2-C31 \\sim N2A-C31A
 with sigma of 0.04
 C42-C43 \\sim C42A-C43A
 with sigma of 0.04
 C1-C3 \\sim C1A-C3A
 with sigma of 0.04
 C1-C5 \\sim C1A-C5A
 with sigma of 0.04
 C1-C7 \\sim C1A-C7A
 with sigma of 0.04
 C1-C13 \\sim C1A-C13A
 with sigma of 0.04
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C7-C9 \\sim C7A-C9A
 with sigma of 0.04
 C7-C11 \\sim C7A-C11A
 with sigma of 0.04
2. Rigid body (RIGU) restrains
 P2A, Cu1A, C1A, C7A, C13A, Cl1A, P1A, C2A, C6A, C8A, C12A, C14A, C18A, C31A,
 C32A, C38A, C3A, C5A, C9A, C11A, C15A, C17A, C19A, C26A, C30A, C33A, C37A,
 C39A, C43A, C4A, C10A, C16A, N2A, N1A, C27A, C29A, C34A, C36A, C40A, C42A,
 C25A, C20A, C28A, C35A, C41A, C24A, C21A, C23A, C22A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C11, Cu1, Cl1, P2, P1, C1, C7, C13, C31, C32, C38, C2, C6, C8, C12, C14, C18,
 C26, C30, C33, C37, C39, C43, C3, C5, C9, C15, C17, C19, C27, N2, C29, C34,
 C36, C40, C42, C4, C10, C16, N1, C28, C25, C35, C41, C20, C24, C21, C23, C22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Sof(P2A)=Sof(Cu1A)=Sof(Cl1A)=Sof(P1A)=Sof(C1A)=Sof(C7A)=Sof(C13A)=Sof(C31A)=
 Sof(C32A)=Sof(C38A)=Sof(C2A)=Sof(H2A)=Sof(C6A)=Sof(H6A)=Sof(C8A)=Sof(H8A)=
 Sof(C12A)=Sof(H12A)=Sof(C14A)=Sof(H14A)=Sof(C18A)=Sof(C26A)=Sof(C30A)=
 Sof(H30A)=Sof(C33A)=Sof(H33A)=Sof(C37A)=Sof(H37A)=Sof(C39A)=Sof(H39A)=
 Sof(C43A)=Sof(H43A)=Sof(C40A)=Sof(H40A)=Sof(C3A)=Sof(H3A)=Sof(C5A)=Sof(H5A)=
 Sof(C9A)=Sof(H9A)=Sof(C11A)=Sof(H11A)=Sof(C15A)=Sof(H15A)=Sof(C17A)=Sof(H17A)=
 Sof(C19A)=Sof(N2A)=Sof(C27A)=Sof(H27A)=Sof(C29A)=Sof(H29A)=Sof(C34A)=Sof(H34A)=
 Sof(C36A)=Sof(H36A)=Sof(C42A)=Sof(H42A)=Sof(C41A)=Sof(H41A)=Sof(C4A)=Sof(H4A)=
 Sof(C10A)=Sof(H10A)=Sof(C16A)=Sof(H16A)=Sof(N1A)=Sof(C25A)=Sof(C28A)=Sof(H28A)=
 Sof(C35A)=Sof(H35A)=Sof(C20A)=Sof(C24A)=Sof(H24A)=Sof(C21A)=Sof(H21A)=
 Sof(C23A)=Sof(H23A)=Sof(C22A)=Sof(H22A)=1-FVAR(1)
 Sof(Cu1)=Sof(Cl1)=Sof(P2)=Sof(P1)=Sof(N1)=Sof(N2)=Sof(C1)=Sof(C2)=Sof(H2)=
 Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=
 Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=
 Sof(H12)=Sof(C13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=
 Sof(C17)=Sof(H17)=Sof(C18)=Sof(C19)=Sof(C20)=Sof(C21)=Sof(H21)=Sof(C22)=
 Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=Sof(C27)=
 Sof(H27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=
 Sof(C32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=Sof(C36)=
 Sof(H36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=
 Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C21(H21), C22(H22), C23(H23),
  C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34),
 C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43),
  C2A(H2A), C6A(H6A), C8A(H8A), C12A(H12A), C14A(H14A), C30A(H30A), C33A(H33A),
 C37A(H37A), C39A(H39A), C43A(H43A), C40A(H40A), C3A(H3A), C5A(H5A), C9A(H9A),
 C11A(H11A), C15A(H15A), C17A(H17A), C27A(H27A), C29A(H29A), C34A(H34A),
 C36A(H36A), C42A(H42A), C41A(H41A), C4A(H4A), C10A(H10A), C16A(H16A),
 C28A(H28A), C35A(H35A), C24A(H24A), C21A(H21A), C23A(H23A), C22A(H22A)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 68 electrons were 
found in a volume of 268\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 0.75[C2H3N] per Unit Cell 
which account for 66 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              52993
_shelx_fab_checksum              6549
_olex2_submission_special_instructions 'No special instructions were received'