#------------------------------------------------------------------------------
#$Date: 2019-12-26 22:09:29 +0200 (Thu, 26 Dec 2019) $
#$Revision: 246149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/18/2311879.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2311879
loop_
_publ_author_name
'Liu, Feng Yi'
'Zhou, Dong Mei'
'Zhao, Xiao Lan'
'Kou, Jun Feng'
_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)-1H-1,2,4-triazolato-\
κ²N¹,N⁵]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       'ω scans at fixed χ = 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/[σ²(Fo²)+(0.0409P)²+1.0824P] where P=(Fo²+2Fc²)/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>2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.779
_shelx_estimated_absorpt_t_max   0.815
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Ni Ni1 0.2500 -0.03344(4) 0.0000 0.02241(11) Uani d 1
N N1 0.21155(5) -0.01668(17) 0.13760(10) 0.0262(3) Uani d 1
N N2 0.16365(5) 0.01555(18) 0.16472(11) 0.0287(3) Uani d 1
N N3 0.19172(5) -0.04746(16) -0.11687(10) 0.0250(3) Uani d 1
N N4 0.21437(5) 0.02969(17) 0.31469(10) 0.0269(3) Uani d 1
O O1 0.2500 -0.3149(2) 0.0000 0.0385(4) Uani d 1
H H1WA 0.2384(9) -0.372(3) -0.0472(17) 0.058 Uiso d 1
O O2 0.2500 0.2501(2) 0.0000 0.0351(4) Uani d 1
H H2WA 0.2441(9) 0.306(3) -0.0535(16) 0.053 Uiso d 1
C C1 0.16687(6) 0.0426(2) 0.27055(12) 0.0255(3) Uani d 1
C C2 0.24037(6) -0.0064(2) 0.22750(12) 0.0244(3) Uani d 1
C C3 0.20562(6) -0.0326(2) -0.21889(12) 0.0251(3) Uani d 1
C C4 0.17112(7) -0.0449(3) -0.30512(13) 0.0390(4) Uani d 1
H H4 0.1811 -0.0328 -0.3751 0.047 Uiso calc 1
C C5 0.12170(7) -0.0755(3) -0.28513(15) 0.0454(5) Uani d 1
H H5 0.0979 -0.0839 -0.3419 0.055 Uiso calc 1
C C6 0.10769(6) -0.0936(3) -0.18138(14) 0.0393(4) Uani d 1
H H6 0.0745 -0.1157 -0.1669 0.047 Uiso calc 1
C C7 0.14384(6) -0.0783(2) -0.09896(13) 0.0316(4) Uani d 1
H H7 0.1345 -0.0899 -0.0285 0.038 Uiso calc 1
C C8 0.12222(6) 0.0883(2) 0.32949(12) 0.0271(3) Uani d 1
C C9 0.12556(6) 0.1509(2) 0.43446(12) 0.0337(4) Uani d 1
H H9 0.1566 0.1575 0.4711 0.040 Uiso calc 1
C C10 0.08310(6) 0.2036(2) 0.48518(13) 0.0370(4) Uani d 1
H H10 0.0863 0.2441 0.5557 0.044 Uiso calc 1
C C11 0.03630(6) 0.1978(2) 0.43428(14) 0.0355(4) Uani d 1
C C12 0.03294(7) 0.1337(3) 0.32928(15) 0.0446(5) Uani d 1
H H12 0.0018 0.1273 0.2929 0.054 Uiso calc 1
C C13 0.07497(7) 0.0794(3) 0.27817(13) 0.0395(4) Uani d 1
H H13 0.0716 0.0363 0.2083 0.047 Uiso calc 1
C C14 -0.00982(7) 0.2557(3) 0.49021(17) 0.0494(5) Uani d 1
H H14A -0.0001 0.3085 0.5582 0.074 Uiso calc 1
H H14B -0.0307 0.1537 0.5014 0.074 Uiso calc 1
H H14C -0.0280 0.3416 0.4465 0.074 Uiso calc 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 Ni1 N1 2 . 172.98(7)
N1 Ni1 N3 2 . 78.90(5)
N1 Ni1 N3 . . 101.45(5)
N1 Ni1 N3 2 2 101.46(5)
N1 Ni1 N3 . 2 78.91(5)
N3 Ni1 N3 . 2 174.22(7)
N1 Ni1 O1 2 . 93.51(4)
N1 Ni1 O1 . . 93.51(4)
N3 Ni1 O1 . . 87.11(3)
N3 Ni1 O1 2 . 87.11(3)
N1 Ni1 O2 2 . 86.49(4)
N1 Ni1 O2 . . 86.49(4)
N3 Ni1 O2 . . 92.89(3)
N3 Ni1 O2 2 . 92.89(3)
O1 Ni1 O2 . . 180.0
C2 N1 N2 . . 107.05(13)
C2 N1 Ni1 . . 114.50(11)
N2 N1 Ni1 . . 137.47(10)
C1 N2 N1 . . 104.93(13)
C7 N3 C3 . . 119.12(13)
C7 N3 Ni1 . . 125.76(11)
C3 N3 Ni1 . . 115.03(11)
C2 N4 C1 . . 101.42(13)
Ni1 O1 H1WA . . 123.2(17)
Ni1 O2 H2WA . . 121.7(16)
N2 C1 N4 . . 113.65(14)
N2 C1 C8 . . 120.99(14)
N4 C1 C8 . . 125.33(14)
N1 C2 N4 . . 112.96(14)
N1 C2 C3 . 2 117.50(14)
N4 C2 C3 . 2 129.54(14)
N3 C3 C4 . . 121.46(15)
N3 C3 C2 . 2 113.59(13)
C4 C3 C2 . 2 124.94(15)
C5 C4 C3 . . 118.65(16)
C5 C4 H4 . . 120.7
C3 C4 H4 . . 120.7
C6 C5 C4 . . 119.87(16)
C6 C5 H5 . . 120.1
C4 C5 H5 . . 120.1
C5 C6 C7 . . 118.62(16)
C5 C6 H6 . . 120.7
C7 C6 H6 . . 120.7
N3 C7 C6 . . 122.26(15)
N3 C7 H7 . . 118.9
C6 C7 H7 . . 118.9
C9 C8 C13 . . 117.60(15)
C9 C8 C1 . . 122.20(15)
C13 C8 C1 . . 120.09(14)
C10 C9 C8 . . 120.74(16)
C10 C9 H9 . . 119.6
C8 C9 H9 . . 119.6
C11 C10 C9 . . 121.96(15)
C11 C10 H10 . . 119.0
C9 C10 H10 . . 119.0
C10 C11 C12 . . 117.27(15)
C10 C11 C14 . . 121.60(16)
C12 C11 C14 . . 121.13(17)
C13 C12 C11 . . 121.29(16)
C13 C12 H12 . . 119.4
C11 C12 H12 . . 119.4
C12 C13 C8 . . 121.14(16)
C12 C13 H13 . . 119.4
C8 C13 H13 . . 119.4
C11 C14 H14A . . 109.5
C11 C14 H14B . . 109.5
H14A C14 H14B . . 109.5
C11 C14 H14C . . 109.5
H14A C14 H14C . . 109.5
H14B C14 H14C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ni1 N1 2 2.0495(14)
Ni1 N1 . 2.0495(14)
Ni1 N3 . 2.0834(14)
Ni1 N3 2 2.0834(14)
Ni1 O1 . 2.1066(17)
Ni1 O2 . 2.1223(17)
N1 C2 . 1.331(2)
N1 N2 . 1.365(2)
N2 C1 . 1.334(2)
N3 C7 . 1.333(2)
N3 C3 . 1.348(2)
N4 C2 . 1.348(2)
N4 C1 . 1.363(2)
O1 H1WA . 0.78(2)
O2 H2WA . 0.80(2)
C1 C8 . 1.475(2)
C2 C3 2 1.469(2)
C3 C4 . 1.385(2)
C3 C2 2 1.469(2)
C4 C5 . 1.378(3)
C4 H4 . 0.9300
C5 C6 . 1.372(3)
C5 H5 . 0.9300
C6 C7 . 1.380(2)
C6 H6 . 0.9300
C7 H7 . 0.9300
C8 C9 . 1.389(2)
C8 C13 . 1.390(2)
C9 C10 . 1.386(2)
C9 H9 . 0.9300
C10 C11 . 1.376(2)
C10 H10 . 0.9300
C11 C12 . 1.393(3)
C11 C14 . 1.512(2)
C12 C13 . 1.382(3)
C12 H12 . 0.9300
C13 H13 . 0.9300
C14 H14A . 0.9600
C14 H14B . 0.9600
C14 H14C . 0.9600
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1WA N4 8_544 0.78(2) 2.16(2) 2.9351(17) 174(3)
O2 H2WA N4 8_554 0.80(2) 2.17(2) 2.9575(17) 169(2)
C7 H7 N2 . 0.93 2.62 3.378(2) 139.4
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C2 N1 N2 C1 . . -0.27(16)
Ni1 N1 N2 C1 . . -167.63(12)
N1 N2 C1 N4 . . -0.07(17)
N1 N2 C1 C8 . . 177.85(13)
C2 N4 C1 N2 . . 0.37(17)
C2 N4 C1 C8 . . -177.44(15)
N2 N1 C2 N4 . . 0.54(17)
Ni1 N1 C2 N4 . . 171.18(10)
N2 N1 C2 C3 . 2 -178.69(13)
Ni1 N1 C2 C3 . 2 -8.05(17)
C1 N4 C2 N1 . . -0.55(16)
C1 N4 C2 C3 . 2 178.56(15)
C7 N3 C3 C4 . . 1.4(2)
Ni1 N3 C3 C4 . . 178.00(13)
C7 N3 C3 C2 . 2 -177.52(14)
Ni1 N3 C3 C2 . 2 -0.88(16)
N3 C3 C4 C5 . . -0.9(3)
C2 C3 C4 C5 2 . 177.87(17)
C3 C4 C5 C6 . . -0.2(3)
C4 C5 C6 C7 . . 0.8(3)
C3 N3 C7 C6 . . -0.8(2)
Ni1 N3 C7 C6 . . -177.00(13)
C5 C6 C7 N3 . . -0.3(3)
N2 C1 C8 C9 . . -167.16(16)
N4 C1 C8 C9 . . 10.5(2)
N2 C1 C8 C13 . . 9.0(2)
N4 C1 C8 C13 . . -173.35(16)
C13 C8 C9 C10 . . -0.5(3)
C1 C8 C9 C10 . . 175.77(15)
C8 C9 C10 C11 . . -0.5(3)
C9 C10 C11 C12 . . 1.0(3)
C9 C10 C11 C14 . . -179.97(18)
C10 C11 C12 C13 . . -0.5(3)
C14 C11 C12 C13 . . -179.52(19)
C11 C12 C13 C8 . . -0.5(3)
C9 C8 C13 C12 . . 1.0(3)
C1 C8 C13 C12 . . -175.34(17)
