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_7714224
_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_moiety         'C43 H34 Cu N4 O P2, Cl O4'
_chemical_formula_sum            'C43 H34 Cl Cu N4 O5 P2'
_chemical_formula_weight         847.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-09-05
_audit_creation_method
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_audit_update_record
;
2022-08-05 deposited with the CCDC.	2023-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.253(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.535(3)
_cell_length_b                   25.303(6)
_cell_length_c                   14.450(3)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.85
_cell_volume                     4173.8(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            65399
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.662
_diffrn_reflns_theta_min         1.610
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.9257
_exptl_absorpt_correction_T_min  0.9194
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.919
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         9694
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0635
_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^)+(0.1258P)^2^+4.0254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1914
_refine_ls_wR_factor_ref         0.2044
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7760
_reflns_number_total             9694
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02242k2.cif
_cod_data_source_block           0066
_cod_database_code               7714224
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.926
_shelx_estimated_absorpt_t_min   0.919
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 Cl2-O8A = Cl2-O9A = Cl2-O6A = Cl2-O7A
 1.42 with sigma of 0.01
 Cl2-O9 = Cl2-O8 = Cl2-O7 = Cl2-O6
 1.42 with sigma of 0.01
 Cl1-O5 = Cl1-O4 = Cl1-O2 = Cl1-O3
 1.42 with sigma of 0.01
 O6A-O7A = O6A-O8A = O6A-O9A = O7A-O8A = O7A-O9A = O8A-O9A
 2.35 with sigma of 0.02
 O6-O7 = O6-O8 = O6-O9 = O7-O8 = O7-O9 = O8-O9
 2.35 with sigma of 0.02
 O2-O3 = O2-O4 = O2-O5 = O3-O4 = O3-O5 = O4-O5
 2.35 with sigma of 0.02
 Cl2-O6A \\sim Cl2-O8A \\sim Cl2-O9A \\sim Cl2-O7A
 with sigma of 0.02
 Cl2-O9 \\sim Cl2-O8 \\sim Cl2-O6 \\sim Cl2-O7
 with sigma of 0.02
 O2-O3 \\sim O2-O4 \\sim O2-O5 \\sim O3-O4 \\sim O3-O5 \\sim O4-O5
 with sigma of 0.04
 O6-O7 \\sim O6-O8 \\sim O6-O9 \\sim O7-O8 \\sim O7-O9 \\sim O8-O9
 with sigma of 0.04
 Cl1-O5 \\sim Cl1-O2 \\sim Cl1-O3 \\sim Cl1-O4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl2 \\sim O9A \\sim O6 \\sim O8A \\sim O7A \\sim O8 \\sim O6A \\sim O9 \\sim
O7: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Cl1 \\sim O2 \\sim O3 \\sim O4 \\sim O5: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(O9A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 Cl2, O6A, O8A, O9A, O7A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Cl2, O9, O8, O6, O7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Cl1, O5, O2, O3, O4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(O6A)=Sof(O7A)=Sof(O8A)=Sof(O9A)=0.5*(1-FVAR(2))
 Sof(O6)=Sof(O7)=Sof(O8)=Sof(O9)=0.5*FVAR(2)
 Fixed Sof: Cl1(0.5) O2(0.5) O3(0.5) O4(0.5) O5(0.5) Cl2(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C1(H1), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11),
 C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31),
 C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C43(H43), C44(H44)
;
_shelx_res_checksum              86273
_olex2_submission_special_instructions 'No special instructions were received'