Mononuclear copper(I) complexes bearing 3-phenyl-5-(pyridin-4-yl)-1, 2, 4-triazole ligand: synthesis, crystal structure, TADF-luminescence, and mechanochromic effects
Gusev, Alexey N.; Braga, Elena; Zamnius, Ekaterina; Kiskin, Mikhail A.; Ali, Amjad; Baryshnikov, Glib; Linert, Wolfgang; Dalton Transactions  (2023) –; doi:10.1039/D3DT02633G

data_7714004
_publ_section_title
;
 Mononuclear copper(I) complexes bearing 3-phenyl-5-(pyridin-4-yl)-1, 2,
 4-triazole ligand: synthesis, crystal structure, TADF-luminescence, and
 mechanochromic effects
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02633G
_journal_year                    2023
_chemical_formula_moiety         'C49 H40 Cl Cu N4 P2, 0.5(C2 N)'
_chemical_formula_sum            'C50 H41.5 Cl Cu N4.5 P2'
_chemical_formula_weight         866.30
_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   geom
_audit_creation_date             2023-02-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-06-22 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                108.465(2)
_cell_angle_beta                 97.843(2)
_cell_angle_gamma                111.0630(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4535(6)
_cell_length_b                   14.2480(7)
_cell_length_c                   16.8455(10)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.40
_cell_measurement_theta_min      2.18
_cell_volume                     2130.2(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.798
_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  0.1237
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.798
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44030
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.630
_diffrn_reflns_theta_min         2.177
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0825 before and 0.0541 after correction.
The Ratio of minimum to maximum transmission is 0.9077.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             898
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         12437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0264P)^2^+2.7889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1246
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10343
_reflns_number_total             12437
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02633g2.cif
_cod_data_source_block           1_a
_cod_original_formula_sum        'C50 H41.50 Cl Cu N4.50 P2'
_cod_database_code               7714004
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.819
_shelx_estimated_absorpt_t_min   0.794
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Others
 Fixed Sof: C1S(0.5) N1S(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C32(H32), C24(H24), C38(H38), C40(H40), C8(H8), C41(H41), C18(H18),
 C14(H14), C6(H6), C37(H37), C12(H12), C2(H2), C45(H45), C49(H49), C30(H30),
 C4(H4A), C47(H47), C17(H17), C26(H26), C22(H22), C5(H5), C16(H16), C33(H33),
 C23(H23), C36(H36), C46(H46), C20(H20), C21(H21), C3(H3), C48(H48), C15(H15),
 C10(H10), C11(H11), C29(H29), C27(H27), C34(H34), C9(H9), C35(H35), C28(H28)
;
_shelx_res_checksum              70629
_olex2_submission_special_instructions 'No special instructions were received'