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_7714223
_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_absolute_configuration syn
_chemical_formula_moiety         'C84 H70 Cu2 N5 P4, 2(Cl O4)'
_chemical_formula_sum            'C84 H70 Cl2 Cu2 N5 O8 P4'
_chemical_formula_weight         1599.31
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-08-04
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-08-05 deposited with the CCDC.	2023-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                111.45(3)
_cell_angle_beta                 91.19(3)
_cell_angle_gamma                113.60(3)
_cell_formula_units_Z            1
_cell_length_a                   12.809(3)
_cell_length_b                   13.334(3)
_cell_length_c                   13.599(3)
_cell_measurement_reflns_used    13483
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.64
_cell_volume                     1942.5(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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    'Bruker SHELXTL'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            56296
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         1.641
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       block
_exptl_crystal_F_000             825
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.645
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.61(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         17416
_refine_ls_number_restraints     2787
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1486
_refine_ls_R_factor_gt           0.0845
_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^)+(0.1339P)^2^+4.1892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2309
_refine_ls_wR_factor_ref         0.2804
_reflns_Friedel_coverage         0.980
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.966
_reflns_number_gt                10128
_reflns_number_total             17416
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02242k2.cif
_cod_data_source_block           123
_cod_original_cell_volume        1942.5(9)
_cod_database_code               7714223
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.956
_shelx_estimated_absorpt_t_min   0.942
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.39(4)
 0.61(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 C49-C51 = C51-C53 = C53-C49 = C50-C52 = C52-C54 = C54-C50
 2.37 with sigma of 0.01
 C49-C50 = C50-C51 = C51-C52 = C52-C53 = C53-C54 = C54-C49
 1.38 with sigma of 0.01
 C37-C39 = C39-C41 = C41-C37 = C38-C40 = C40-C42 = C42-C38
 2.37 with sigma of 0.01
 C37-C38 = C38-C39 = C39-C40 = C40-C41 = C41-C42 = C42-C37
 1.38 with sigma of 0.01
 C31-C33 = C33-C35 = C35-C31 = C32-C34 = C34-C36 = C36-C32
 2.37 with sigma of 0.01
 C31-C32 = C32-C33 = C33-C34 = C34-C35 = C35-C36 = C36-C31
 1.38 with sigma of 0.01
4. Restrained planarity
 C37, C38, C39, C40, C41, C42
 with sigma of 0.01
 C31, C32, C33, C34, C35, C36
 with sigma of 0.01
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 3.8A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 3.8A
6.a Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C11(H11), C10(H10), C9(H9),
 C8(H8), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C24(H24), C23(H23),
 C22(H22), C21(H21), C20(H20), C30(H30), C29(H29), C28(H28), C27(H27), C26(H26),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
 C40(H40), C41(H41), C42(H42), C47(H47), C46(H46), C44(H44), C48(H48), C50(H50),
  C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58),
 C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C68(H68),
  C69(H69), C70(H70), C71(H71), C72(H72), C76(H76), C73(H73), C74(H74),
 C75(H75), C79(H79), C82(H82), C83(H83), C84(H84), C81(H81)
6.c Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C7(C12,C11,C10,C9,C8), C13(C14,C15,C16,C17,C18), C24(C23,
 C22,C21,C20,C19), C30(C29,C28,C27,C26,C25), C31(C32,C33,C34,C35,C36), C37(C38,
 C39,C40,C41,C42), C47(C46,C45,C44,C43,C48), C49(C50,C51,C52,C53,C54), C55(C56,
 C57,C58,C59,C60), C61(C62,C63,C64,C65,C66), C67(C68,C69,C70,C71,C72), C76(C77,
 N1,C73,C74,C75), C82(C83,C84,N5,C80,C81)
;
_shelx_res_checksum              44490
_olex2_submission_special_instructions 'No special instructions were received'