#------------------------------------------------------------------------------
#$Date: 2023-04-20 14:53:48 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/97/1519702.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1519702
loop_
_publ_author_name
'Yao, Peng-Fei'
'Li, Hai-Ye'
'Huang, Fu-Ping'
'Yu, Qing'
'Qin, Xao-Huan'
'Tang, Jie'
'Tao, Ye'
'Bian, He-Dong'
_publ_section_title
;
 A series of multidimensional MOFs incorporating a new N-heterocyclic
 building block:
 5,5′-di(pyridin-4-yl)-3,3′-bi(1,2,4-triazole)
;
_journal_issue                   60
_journal_name_full               'RSC Advances'
_journal_page_first              48596
_journal_page_last               48606
_journal_paper_doi               10.1039/C5RA06273J
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         '2(C14 H9 N8 Ni0.5), 2(H2 O)'
_chemical_formula_sum            'C28 H22 N16 Ni O2'
_chemical_formula_weight         673.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-02-11
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_audit_update_record
;
2014-11-10 deposited with the CCDC.
2015-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.657(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1787(10)
_cell_length_b                   15.2181(11)
_cell_length_c                   10.3355(8)
_cell_measurement_reflns_used    1756
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0948
_cell_measurement_theta_min      2.8055
_cell_volume                     1434.0(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1623
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -86.00   -3.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6427  -57.0000  -90.0000 166

  2 omega  -55.00    3.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6427  -57.0000 -180.0000 116

  3 omega  -63.00  -37.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6427 -178.0000   30.0000 52

  4 omega  -47.00   52.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6427   77.0000   30.0000 198

  5 omega  -34.00   38.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6427   57.0000 -180.0000 144

  6 omega  -11.00   32.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8146   89.0000  128.0000 86

  7 omega   35.00   76.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8146  178.0000    0.0000 82
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0135194000
_diffrn_orient_matrix_UB_12      -0.0146414000
_diffrn_orient_matrix_UB_13      -0.0626803000
_diffrn_orient_matrix_UB_21      0.0388607000
_diffrn_orient_matrix_UB_22      0.0394095000
_diffrn_orient_matrix_UB_23      -0.0091158000
_diffrn_orient_matrix_UB_31      0.0660268000
_diffrn_orient_matrix_UB_32      -0.0201605000
_diffrn_orient_matrix_UB_33      0.0276869000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_unetI/netI     0.0985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11641
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.81
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            reseda
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2922
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0530
_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/[σ²(Fo²)+(0.0270P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                1951
_reflns_number_total             2922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra06273j2.cif
_cod_data_source_block           0115-ypf-007a
_cod_original_cell_volume        1433.9(2)
_cod_database_code               1519702
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.5000 0.0000 1.0000 0.01941(18) Uani 1 2 d S
O1 O 0.4039(3) 0.1736(2) 0.6454(3) 0.0708(11) Uani 1 1 d D
H1A H 0.478(4) 0.178(3) 0.704(3) 0.106 Uiso 1 1 d D
H1B H 0.398(5) 0.2187(19) 0.597(4) 0.106 Uiso 1 1 d D
N1 N 0.0858(3) -0.40378(17) 1.3774(2) 0.0243(7) Uani 1 1 d .
N2 N 0.3646(3) -0.15957(17) 1.1580(2) 0.0247(7) Uani 1 1 d .
N3 N 0.3612(3) -0.09515(16) 1.0655(2) 0.0215(6) Uani 1 1 d .
N4 N 0.1447(3) -0.16777(18) 1.0322(3) 0.0295(7) Uani 1 1 d .
N5 N 0.3020(3) 0.01406(16) 0.8623(2) 0.0219(7) Uani 1 1 d .
N6 N 0.2345(3) 0.06431(17) 0.7637(2) 0.0286(7) Uani 1 1 d .
H6 H 0.2754 0.1059 0.7247 0.034 Uiso 1 1 calc R
N7 N 0.0646(3) -0.02791(18) 0.8150(3) 0.0310(8) Uani 1 1 d .
N8 N -0.2187(4) 0.1444(3) 0.4398(3) 0.0601(11) Uani 1 1 d .
C1 C 0.2265(4) -0.3803(2) 1.3846(4) 0.0437(11) Uani 1 1 d .
H1 H 0.2926 -0.4088 1.4455 0.052 Uiso 1 1 calc R
C2 C 0.2816(4) -0.3164(2) 1.3079(4) 0.0446(11) Uani 1 1 d .
H2 H 0.3813 -0.3035 1.3182 0.054 Uiso 1 1 calc R
C3 C 0.1883(4) -0.2723(2) 1.2166(3) 0.0255(8) Uani 1 1 d .
C4 C 0.0422(4) -0.2967(3) 1.2052(3) 0.0438(11) Uani 1 1 d .
H4 H -0.0256 -0.2698 1.1438 0.053 Uiso 1 1 calc R
C5 C -0.0017(4) -0.3610(3) 1.2855(3) 0.0426(11) Uani 1 1 d .
H5 H -0.1006 -0.3762 1.2751 0.051 Uiso 1 1 calc R
C6 C 0.2346(4) -0.2006(2) 1.1352(3) 0.0260(8) Uani 1 1 d .
C7 C 0.2293(4) -0.1031(2) 0.9949(3) 0.0252(8) Uani 1 1 d .
C8 C 0.1943(4) -0.0406(2) 0.8890(3) 0.0237(8) Uani 1 1 d .
C9 C 0.0933(4) 0.0385(2) 0.7367(3) 0.0288(9) Uani 1 1 d .
C10 C -0.0124(4) 0.0765(2) 0.6346(3) 0.0316(9) Uani 1 1 d .
C11 C -0.1552(4) 0.0473(3) 0.6216(4) 0.0473(11) Uani 1 1 d .
H11 H -0.1850 0.0047 0.6774 0.057 Uiso 1 1 calc R
C12 C -0.2534(5) 0.0826(3) 0.5236(4) 0.0609(14) Uani 1 1 d .
H12 H -0.3496 0.0623 0.5154 0.073 Uiso 1 1 calc R
C13 C -0.0814(5) 0.1723(3) 0.4554(4) 0.0554(13) Uani 1 1 d .
H13 H -0.0548 0.2157 0.3993 0.067 Uiso 1 1 calc R
C14 C 0.0257(4) 0.1409(3) 0.5501(4) 0.0474(12) Uani 1 1 d .
H14 H 0.1209 0.1628 0.5566 0.057 Uiso 1 1 calc R
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'
Ni Ni 0.3393 1.1124 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Ni1 N1 180.000(1) 4_655 2_557
N1 Ni1 N5 90.98(9) 4_655 .
N1 Ni1 N5 89.02(9) 2_557 .
N1 Ni1 N5 89.02(9) 4_655 3_657
N1 Ni1 N5 90.98(9) 2_557 3_657
N3 Ni1 N1 89.87(10) . 4_655
N3 Ni1 N1 89.87(10) 3_657 2_557
N3 Ni1 N1 90.13(10) . 2_557
N3 Ni1 N1 90.13(10) 3_657 4_655
N3 Ni1 N3 180.0 . 3_657
N3 Ni1 N5 77.68(10) . .
N3 Ni1 N5 77.68(10) 3_657 3_657
N3 Ni1 N5 102.32(10) . 3_657
N3 Ni1 N5 102.32(10) 3_657 .
N5 Ni1 N5 180.0 3_657 .
H1A O1 H1B 110(2) . .
C1 N1 Ni1 124.7(2) . 2_547
C1 N1 C5 114.0(3) . .
C5 N1 Ni1 121.3(2) . 2_547
C6 N2 N3 105.2(2) . .
N2 N3 Ni1 139.19(19) . .
C7 N3 Ni1 115.5(2) . .
C7 N3 N2 105.1(3) . .
C7 N4 C6 100.1(3) . .
N6 N5 Ni1 144.4(2) . .
C8 N5 Ni1 112.46(19) . .
C8 N5 N6 102.6(2) . .
N5 N6 H6 125.3 . .
C9 N6 N5 109.4(3) . .
C9 N6 H6 125.3 . .
C9 N7 C8 103.1(3) . .
C13 N8 C12 116.2(3) . .
N1 C1 H1 117.6 . .
N1 C1 C2 124.8(3) . .
C2 C1 H1 117.6 . .
C1 C2 H2 120.1 . .
C3 C2 C1 119.7(3) . .
C3 C2 H2 120.1 . .
C2 C3 C4 116.6(3) . .
C2 C3 C6 123.9(3) . .
C4 C3 C6 119.5(3) . .
C3 C4 H4 120.3 . .
C5 C4 C3 119.3(3) . .
C5 C4 H4 120.3 . .
N1 C5 C4 125.5(3) . .
N1 C5 H5 117.3 . .
C4 C5 H5 117.3 . .
N2 C6 N4 114.3(3) . .
N2 C6 C3 123.7(3) . .
N4 C6 C3 122.0(3) . .
N3 C7 C8 117.0(3) . .
N4 C7 N3 115.2(3) . .
N4 C7 C8 127.8(3) . .
N5 C8 N7 114.6(3) . .
N5 C8 C7 117.0(3) . .
N7 C8 C7 128.3(3) . .
N6 C9 C10 124.9(3) . .
N7 C9 N6 110.2(3) . .
N7 C9 C10 124.9(3) . .
C11 C10 C9 119.1(3) . .
C11 C10 C14 118.3(3) . .
C14 C10 C9 122.6(3) . .
C10 C11 H11 120.7 . .
C10 C11 C12 118.6(4) . .
C12 C11 H11 120.7 . .
N8 C12 C11 124.1(4) . .
N8 C12 H12 117.9 . .
C11 C12 H12 117.9 . .
N8 C13 H13 117.9 . .
N8 C13 C14 124.2(4) . .
C14 C13 H13 117.9 . .
C10 C14 C13 118.5(4) . .
C10 C14 H14 120.7 . .
C13 C14 H14 120.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 2.145(3) 4_655
Ni1 N1 2.145(3) 2_557
Ni1 N3 2.092(3) 3_657
Ni1 N3 2.092(3) .
Ni1 N5 2.185(2) 3_657
Ni1 N5 2.185(2) .
O1 H1A 0.855(10) .
O1 H1B 0.848(10) .
N1 Ni1 2.145(3) 2_547
N1 C1 1.334(4) .
N1 C5 1.340(4) .
N2 N3 1.367(3) .
N2 C6 1.343(4) .
N3 C7 1.345(4) .
N4 C6 1.363(4) .
N4 C7 1.337(4) .
N5 N6 1.365(3) .
N5 C8 1.344(4) .
N6 H6 0.8600 .
N6 C9 1.351(4) .
N7 C8 1.352(4) .
N7 C9 1.340(4) .
N8 C12 1.341(5) .
N8 C13 1.321(5) .
C1 H1 0.9300 .
C1 C2 1.386(5) .
C2 H2 0.9300 .
C2 C3 1.374(4) .
C3 C4 1.383(5) .
C3 C6 1.470(4) .
C4 H4 0.9300 .
C4 C5 1.374(5) .
C5 H5 0.9300 .
C7 C8 1.458(4) .
C9 C10 1.467(4) .
C10 C11 1.375(5) .
C10 C14 1.384(5) .
C11 H11 0.9300 .
C11 C12 1.384(5) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C13 C14 1.389(5) .
C14 H14 0.9300 .
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
_geom_torsion_site_symmetry_1
Ni1 N1 C1 C2 -178.1(3) 2_547
Ni1 N1 C5 C4 177.9(3) 2_547
Ni1 N3 C7 N4 175.9(2) .
Ni1 N3 C7 C8 -4.8(4) .
Ni1 N5 N6 C9 -169.8(3) .
Ni1 N5 C8 N7 173.4(2) .
Ni1 N5 C8 C7 -4.7(4) .
N1 Ni1 N3 N2 85.2(3) 4_655
N1 Ni1 N3 N2 -94.8(3) 2_557
N1 Ni1 N3 C7 -89.3(2) 4_655
N1 Ni1 N3 C7 90.7(2) 2_557
N1 Ni1 N5 N6 80.8(4) 2_557
N1 Ni1 N5 N6 -99.2(4) 4_655
N1 Ni1 N5 C8 91.3(2) 4_655
N1 Ni1 N5 C8 -88.7(2) 2_557
N1 C1 C2 C3 0.1(7) .
N2 N3 C7 N4 -0.3(4) .
N2 N3 C7 C8 179.0(3) .
N3 Ni1 N3 N2 24(100) 3_657
N3 Ni1 N3 C7 -150(100) 3_657
N3 Ni1 N5 N6 171.1(4) .
N3 Ni1 N5 N6 -8.9(4) 3_657
N3 Ni1 N5 C8 1.7(2) .
N3 Ni1 N5 C8 -178.3(2) 3_657
N3 N2 C6 N4 0.5(4) .
N3 N2 C6 C3 -177.0(3) .
N3 C7 C8 N5 6.5(5) .
N3 C7 C8 N7 -171.3(3) .
N4 C7 C8 N5 -174.4(3) .
N4 C7 C8 N7 7.9(6) .
N5 Ni1 N3 N2 176.2(3) .
N5 Ni1 N3 N2 -3.8(3) 3_657
N5 Ni1 N3 C7 1.8(2) .
N5 Ni1 N3 C7 -178.2(2) 3_657
N5 Ni1 N5 N6 54(100) 3_657
N5 Ni1 N5 C8 -116(100) 3_657
N5 N6 C9 N7 0.0(4) .
N5 N6 C9 C10 -178.8(3) .
N6 N5 C8 N7 -0.4(4) .
N6 N5 C8 C7 -178.4(3) .
N6 C9 C10 C11 -176.7(4) .
N6 C9 C10 C14 3.4(6) .
N7 C9 C10 C11 4.7(6) .
N7 C9 C10 C14 -175.2(4) .
N8 C13 C14 C10 -0.2(7) .
C1 N1 C5 C4 -1.6(6) .
C1 C2 C3 C4 -1.4(6) .
C1 C2 C3 C6 176.8(4) .
C2 C3 C4 C5 1.2(6) .
C2 C3 C6 N2 -13.2(6) .
C2 C3 C6 N4 169.5(3) .
C3 C4 C5 N1 0.3(7) .
C4 C3 C6 N2 165.0(3) .
C4 C3 C6 N4 -12.2(5) .
C5 N1 C1 C2 1.4(6) .
C6 N2 N3 Ni1 -174.9(3) .
C6 N2 N3 C7 -0.1(3) .
C6 N4 C7 N3 0.5(4) .
C6 N4 C7 C8 -178.6(3) .
C6 C3 C4 C5 -177.1(4) .
C7 N4 C6 N2 -0.6(4) .
C7 N4 C6 C3 176.9(3) .
C8 N5 N6 C9 0.2(3) .
C8 N7 C9 N6 -0.2(4) .
C8 N7 C9 C10 178.6(3) .
C9 N7 C8 N5 0.3(4) .
C9 N7 C8 C7 178.1(3) .
C9 C10 C11 C12 -179.0(4) .
C9 C10 C14 C13 179.2(4) .
C10 C11 C12 N8 -0.2(7) .
C11 C10 C14 C13 -0.7(6) .
C12 N8 C13 C14 0.9(7) .
C13 N8 C12 C11 -0.7(7) .
C14 C10 C11 C12 0.9(6) .
