Synthesis, structure and photoluminescence of Cu(I) complexes containing new functionalized 1,2,3-triazole ligands
Wang, Li-Xin; Cheng, Shun-Cheung; Liu, Yingying; Leung, Chi-Fai; Liu, Jiyan; Ko, Chi-Chiu; Lau, Tai-Chu; Xiang, Jing; Dalton Transactions  (2023) –; doi:10.1039/D3DT02242K

data_7714220
_publ_section_title
;
 Synthesis, structure and photoluminescence of Cu(I) complexes containing
 new functionalized 1,2,3-triazole ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02242K
_journal_year                    2023
_chemical_formula_sum            'C43 H36 Cl Cu N4 O4 P2'
_chemical_formula_weight         833.69
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-08-05 deposited with the CCDC.	2023-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                96.310(8)
_cell_angle_beta                 109.918(7)
_cell_angle_gamma                94.522(8)
_cell_formula_units_Z            2
_cell_length_a                   11.6082(9)
_cell_length_b                   12.6678(14)
_cell_length_c                   14.4672(11)
_cell_measurement_temperature    293(2)
_cell_volume                     1972.6(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_unetI/netI     0.1135
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14066
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.955
_exptl_absorpt_coefficient_mu    0.751
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         6944
_refine_ls_number_restraints     1350
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0885P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.1934
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4964
_reflns_number_total             6944
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02242k2.cif
_cod_data_source_block           exp_992
_cod_database_code               7714220
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.949
_shelx_res_checksum              10605