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_7714005
_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         '2(C49 H40 Br Cu N4 P2), 0.25(C4 N2)'
_chemical_formula_sum            'C99 H81.5 Br2 Cu2 N8.5 P4'
_chemical_formula_weight         1801.00
_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             2022-11-28
_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                112.504(2)
_cell_angle_beta                 96.207(3)
_cell_angle_gamma                102.344(3)
_cell_formula_units_Z            1
_cell_length_a                   11.0522(9)
_cell_length_b                   13.1316(9)
_cell_length_c                   17.1379(13)
_cell_measurement_reflns_used    5245
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.40
_cell_volume                     2194.5(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_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  0.0581
_diffrn_reflns_av_unetI/netI     0.1058
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27432
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.094
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.520
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0715 before and 0.0567 after correction.
The Ratio of minimum to maximum transmission is 0.8113.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             923
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         13295
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0553
_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^)+(0.0359P)^2^+0.4724P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1276
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7995
_reflns_number_total             13295
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02633g2.cif
_cod_data_source_block           1_a_CCDC1
_cod_original_formula_sum        'C99 H81.50 Br2 Cu2 N8.50 P4'
_cod_database_code               7714005
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.863
_shelx_estimated_absorpt_t_min   0.772
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C1S-N1S
 1.2 with sigma of 0.01
 C1S-C2S
 1.4 with sigma of 0.01
 N1S-C2S
 2.6 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(N1S) \\sim Ueq, Uanis(C1S) \\sim Ueq, Uanis(C2S) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C1S(0.25) N1S(0.25) C2S(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C2(H2), C3(H3A), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10),
 C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20),
  C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28),
 C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
  C38(H38), C40(H40), C41(H41), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49)
;
_shelx_res_checksum              8991
_olex2_submission_special_instructions 'No special instructions were received'