Structure and emission properties of dinuclear copper(i) complexes with pyridyltriazole
Gusev, Alexey; Kiskin, Mikhail; Braga, Elena; Zamnius, Ekaterina; Kryukova, Mariya; Karaush-Karmazin, Nataliya; Baryshnikov, Glib; Minaev, Boris; Linert, Wolfgang; RSC Advances 13 (2023) 3899–3909; doi:10.1039/D2RA06986E

data_7246209
_publ_section_title
;
 Structure and emission properties of dinuclear copper(i) complexes with
 pyridyltriazole
;
_journal_issue                   6
_journal_name_full               'RSC Advances'
_journal_page_first              3899
_journal_page_last               3909
_journal_paper_doi               10.1039/D2RA06986E
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C62 H50 Cl6 Cu2 I2 N10 P2'
_chemical_formula_weight         1590.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-28 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.454(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.091(4)
_cell_length_b                   8.3928(14)
_cell_length_c                   28.914(5)
_cell_measurement_reflns_used    3054
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.22
_cell_measurement_theta_min      2.55
_cell_volume                     6366.1(18)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1259
_diffrn_reflns_av_unetI/netI     0.1256
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            25120
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.378
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.989
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3152
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.323
_refine_diff_density_min         -1.672
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0878
_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^)+(0.1090P)^2^+3.5100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1960
_refine_ls_wR_factor_ref         0.2193
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4294
_reflns_number_total             6517
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra06986e2.cif
_cod_data_source_block           cup
_cod_original_cell_volume        6365.9(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7246209
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              8478