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_7054511
_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         'C23 H25 Cl2 N5 Ni O, C H4 O'
_chemical_formula_sum            'C24 H29 Cl2 N5 Ni O2'
_chemical_formula_weight         549.13
_chemical_name_systematic
;

       ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.715(2)
_cell_angle_beta                 85.211(2)
_cell_angle_gamma                82.580(2)
_cell_formula_units_Z            4
_cell_length_a                   6.42170(10)
_cell_length_b                   11.6331(2)
_cell_length_c                   34.4621(8)
_cell_measurement_reflns_used    20777
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.3904
_cell_measurement_theta_min      2.6618
_cell_volume                     2543.95(8)
_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      150(2)
_diffrn_detector_area_resol_mean 10.4933
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            20188
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_T_max  0.9063
_exptl_absorpt_correction_T_min  0.6896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         11625
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0261P)^2^+0.9302P] where P=(Fo^2^+2Fc^2^)/3'
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                10443
_reflns_number_total             11625
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4nj01642d1.cif
_cod_data_source_block           III
_cod_depositor_comments
'Adding full bibliography for 7054509--7054511.cif.'
_cod_database_code               7054511