Synthesis, crystal structures and luminescence properties of seven mononuclear zinc(II), cadmium(II), cobalt(II) and nickel(II) complexes with 5-(4-methylphenyl)-3-(pyridin-2-yl)-1H-1,2,4-triazole.
Liu, Feng Yi; Zhou, Dong Mei; Zhao, Xiao Lan; Kou, Jun Feng; Acta crystallographica. Section C, Structural chemistry 73 (2017) 382–392; doi:10.1107/S2053229617004697

data_2311879
_publ_section_title
;
 Synthesis, crystal structures and luminescence properties of seven
 mononuclear zinc(II), cadmium(II), cobalt(II) and nickel(II) complexes
 with 5-(4-methylphenyl)-3-(pyridin-2-yl)-1H-1,2,4-triazole.
;
_journal_coeditor_code           LF3051
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              382
_journal_page_last               392
_journal_paper_doi               10.1107/S2053229617004697
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Ni (C14 H11 N4)2 (H2 O)2]'
_chemical_formula_moiety         'C28 H26 N8 Ni O2'
_chemical_formula_sum            'C28 H26 N8 Ni O2'
_chemical_formula_weight         565.28
_chemical_name_systematic
;
Diaquabis[5-(4-methylphenyl)-3-(pyridin-2-yl)-1<i>H</i>-1,2,4-triazolato-\
\k^2^<i>N</i>^1^,<i>N</i>^5^]nickel(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.91(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.778(5)
_cell_length_b                   7.4858(15)
_cell_length_c                   12.472(3)
_cell_measurement_reflns_used    12342
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      3.047
_cell_volume                     2496.8(9)
_computing_cell_refinement
;
CrystalStructure (Rigaku/MSC, 2006)
;
_computing_data_collection
;
CrystalStructure (Rigaku/MSC, 2006)
;
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC, 2006)
;
_computing_molecular_graphics
;
SHELXL-2014/7 (Sheldrick, 2015)
;
_computing_publication_material
;
SHELXL-2014/7 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXL-2014/7 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku MM007-HF CCD (Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9388
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.047
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ABSCOR
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0241
_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^)+(0.0409P)^2^+1.0824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0673
_reflns_number_gt                2016
_reflns_number_total             2186
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lf3051sup1.cif
_cod_data_source_block           VII
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2311879
_shelx_estimated_absorpt_t_min   0.779
_shelx_estimated_absorpt_t_max   0.815
_shelx_hkl_checksum              19407
_shelx_res_checksum              42759