Copper(ii) and zinc(ii) complexes of mono- and bis-1,2,3-triazole-substituted heterocyclic ligands.
Pantalon Juraj, Natalija; Krklec, Marko; Novosel, Tiana; Perić, Berislav; Vianello, Robert; Raić-Malić, Silvana; Kirin, Srećko I; Dalton transactions (Cambridge, England : 2003) 49 (2020) 9002–9015; doi:10.1039/d0dt01244k

data_7704602
_publ_section_title
;
 Copper(ii) and zinc(ii) complexes of mono- and
 bis-1,2,3-triazole-substituted heterocyclic ligands.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9002
_journal_page_last               9015
_journal_paper_doi               10.1039/d0dt01244k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C40 H40 Cu N12 O2 S2 2+, Si F6 2-, 4(C H4 O)'
_chemical_formula_sum            'C44 H56 Cu F6 N12 O6 S2 Si'
_chemical_formula_weight         1118.75
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc24xv75
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-13 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                71.891(10)
_cell_angle_beta                 78.582(9)
_cell_angle_gamma                71.330(9)
_cell_formula_units_Z            1
_cell_length_a                   8.4563(8)
_cell_length_b                   10.9214(12)
_cell_length_c                   15.1689(18)
_cell_measurement_reflns_used    1760
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.989
_cell_measurement_theta_min      3.084
_cell_volume                     1253.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nova (Cu) X-ray Source'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.1240
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1760
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        34.989
_diffrn_reflns_theta_max         34.989
_diffrn_reflns_theta_min         3.084
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.33
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       plate
_exptl_crystal_F_000             581
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         1081
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      0.764
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0040P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0766
_reflns_Friedel_coverage         0.000
_reflns_number_gt                729
_reflns_number_total             1081
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01244k3.cif
_cod_data_source_block           8dCu
_cod_depositor_comments
'Adding full bibliography for 7704600--7704605.cif.'
_cod_database_code               7704602
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              86984
_shelx_fab_checksum              49824