Novel triazole-based ligands and their zinc(ii) and nickel(ii) complexes with a nitrogen donor environment as potential structural models for mononuclear active sites
Štefane, Bogdan; Perdih, Franc; Višnjevac, Aleksandar; Požgan, Franc; New J. Chem. 39 (2015) 566–; doi:10.1039/C4NJ01642D

data_7054510
_publ_section_title
;
 Novel triazole-based ligands and their zinc(ii) and nickel(ii) complexes
 with a nitrogen donor environment as potential structural models for
 mononuclear active sites
;
_journal_issue                   1
_journal_name_full               'New J. Chem.'
_journal_page_first              566
_journal_paper_doi               10.1039/C4NJ01642D
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C28 H26 Cl2 N6 Zn'
_chemical_formula_sum            'C28 H26 Cl2 N6 Zn'
_chemical_formula_weight         582.82
_chemical_name_systematic
;

       ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.451(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8955(9)
_cell_length_b                   14.5691(11)
_cell_length_c                   21.5718(19)
_cell_measurement_reflns_used    5517
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.5929
_cell_measurement_theta_min      2.7906
_cell_volume                     2794.8(4)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4933
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20508
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_T_max  0.8981
_exptl_absorpt_correction_T_min  0.6098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+0.9323P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1641
_reflns_number_gt                4007
_reflns_number_total             6399
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4nj01642d1.cif
_cod_data_source_block           II
_cod_depositor_comments
'Adding full bibliography for 7054509--7054511.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7054510