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_7054509
_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         'C18 H21 Cl2 N5 Zn'
_chemical_formula_sum            'C18 H21 Cl2 N5 Zn'
_chemical_formula_weight         443.67
_chemical_name_systematic
;

       ?

;
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_symmetry_space_group_name_H-M   'P -1'
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_cell_angle_beta                 74.08(2)
_cell_angle_gamma                70.62(1)
_cell_formula_units_Z            2
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_cell_length_b                   10.6150(11)
_cell_length_c                   12.920(2)
_cell_measurement_reflns_used    2949
_cell_measurement_temperature    295(3)
_cell_measurement_theta_max      32.4762
_cell_measurement_theta_min      4.0884
_cell_volume                     979.9(2)
_computing_cell_refinement
;

              CrysAlisPro, Oxford Diffraction Ltd.,

              Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)

              (compiled Jan  5 2010,16:28:46)

;
_computing_data_collection
;

              CrysAlisPro, Oxford Diffraction Ltd.,

              Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)

              (compiled Jan  5 2010,16:28:46)

;
_computing_data_reduction
;

              CrysAlisPro, Oxford Diffraction Ltd.,

              Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)

              (compiled Jan  5 2010,16:28:46)

;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(3)
_diffrn_detector_area_resol_mean 16.3426
_diffrn_measured_fraction_theta_full 0.9
_diffrn_measured_fraction_theta_max 0.9
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.06
_diffrn_reflns_av_unetI/netI     0.1366
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10999
_diffrn_reflns_theta_full        32.55
_diffrn_reflns_theta_max         32.55
_diffrn_reflns_theta_min         4.1
_exptl_absorpt_coefficient_mu    1.538
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.57108
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_exptl_absorpt_process_details
;

              CrysAlisPro, Oxford Diffraction Ltd.,

              Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)

              (compiled Jan  5 2010,16:28:46)

              Empirical absorption correction using spherical harmonics,

       implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.250
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         6397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1878
_refine_ls_R_factor_gt           0.0989
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 calc w=1/[\s^2^(Fo^2^)+(0.1934P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3482
_reflns_number_gt                2765
_reflns_number_total             6397
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4nj01642d1.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7054509--7054511.cif.'
_cod_original_cell_volume        979.90(17)
_cod_database_code               7054509