#------------------------------------------------------------------------------
#$Date: 2023-04-20 14:53:48 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/97/1519703.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_1519703
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         'C14 H8 Cu2 N8, O'
_chemical_formula_sum            'C14 H8 Cu2 N8 O'
_chemical_formula_weight         431.36
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-11-07
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.6978(14)
_cell_length_b                   19.3933(17)
_cell_length_c                   10.3560(9)
_cell_measurement_reflns_used    2471
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0851
_cell_measurement_theta_min      2.7647
_cell_volume                     2951.9(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1623
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -25.00    1.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.7990  -57.0000 -150.0000 52

  2 omega  -44.00   45.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.7990   77.0000   60.0000 178

  3 omega  -73.00   12.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.7990  -77.0000    0.0000 170

  4 omega  -50.00  -25.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9709  -57.0000  -90.0000 50
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0477145000
_diffrn_orient_matrix_UB_12      -0.0030333000
_diffrn_orient_matrix_UB_13      0.0088239000
_diffrn_orient_matrix_UB_21      -0.0045108000
_diffrn_orient_matrix_UB_22      -0.0363622000
_diffrn_orient_matrix_UB_23      0.0050564000
_diffrn_orient_matrix_UB_31      0.0058689000
_diffrn_orient_matrix_UB_32      -0.0031419000
_diffrn_orient_matrix_UB_33      -0.0675672000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12075
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.77
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.904
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0538
_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)+(0.0524P)²+5.9026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                2123
_reflns_number_total             3018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra06273j2.cif
_cod_data_source_block           0226-ypf-013
_cod_database_code               1519703
_reflns_odcompleteness_completeness 99.56
_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+1/2, -y+1/2, -z'
4 '-x, y, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y-1/2, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y, 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
_atom_site_disorder_group
Cu1 Cu 0.0000 0.26499(4) 0.2500 0.0259(2) Uani 1 2 d S .
Cu2 Cu 0.5000 0.50941(4) 0.7500 0.0243(2) Uani 1 2 d S .
Cu3 Cu 0.34552(5) 0.38215(3) 0.75452(6) 0.0316(2) Uani 1 1 d . .
O1 O 0.010(3) 0.526(3) 0.445(5) 0.42(4) Uiso 0.50(4) 1 d P 2
O2 O 0.0000 0.580(4) 0.2500 0.82(7) Uiso 1.00(7) 2 d S 1
N1 N 0.0947(3) 0.33589(19) 0.3296(4) 0.0290(10) Uani 1 1 d . .
N2 N 0.3276(3) 0.52242(17) 0.4449(3) 0.0177(8) Uani 1 1 d . .
N3 N 0.3442(3) 0.45002(17) 0.6134(3) 0.0165(8) Uani 1 1 d . .
N4 N 0.4065(3) 0.50304(17) 0.6251(3) 0.0164(8) Uani 1 1 d . .
N5 N 0.5097(3) 0.62976(18) 0.5822(4) 0.0198(9) Uani 1 1 d . .
N6 N 0.4423(3) 0.64023(16) 0.3883(3) 0.0159(8) Uani 1 1 d . .
N7 N 0.5033(3) 0.69355(17) 0.4000(4) 0.0168(8) Uani 1 1 d . .
N8 N 0.7421(3) 0.8177(2) 0.6824(4) 0.0332(11) Uani 1 1 d . .
C1 C 0.1271(4) 0.3929(3) 0.2719(5) 0.0355(14) Uani 1 1 d . .
H1 H 0.1037 0.4045 0.1913 0.043 Uiso 1 1 calc R .
C2 C 0.1930(4) 0.4353(2) 0.3247(5) 0.0353(14) Uani 1 1 d . .
H2 H 0.2145 0.4730 0.2783 0.042 Uiso 1 1 calc R .
C3 C 0.2266(3) 0.4216(2) 0.4465(4) 0.0216(10) Uani 1 1 d . .
C4 C 0.1894(4) 0.3653(3) 0.5104(5) 0.0428(16) Uani 1 1 d . .
H4 H 0.2070 0.3553 0.5946 0.051 Uiso 1 1 calc R .
C5 C 0.1260(4) 0.3243(3) 0.4481(5) 0.0436(16) Uani 1 1 d . .
H5 H 0.1038 0.2860 0.4921 0.052 Uiso 1 1 calc R .
C6 C 0.2992(3) 0.4642(2) 0.5036(4) 0.0164(9) Uani 1 1 d . .
C7 C 0.3934(3) 0.5431(2) 0.5229(4) 0.0154(9) Uani 1 1 d . .
C8 C 0.4486(3) 0.6049(2) 0.4978(4) 0.0167(9) Uani 1 1 d . .
C9 C 0.5408(3) 0.6851(2) 0.5178(4) 0.0203(10) Uani 1 1 d . .
C10 C 0.6086(3) 0.7319(2) 0.5737(4) 0.0234(11) Uani 1 1 d . .
C11 C 0.6349(4) 0.7923(3) 0.5148(5) 0.0389(14) Uani 1 1 d . .
H11 H 0.6089 0.8053 0.4367 0.047 Uiso 1 1 calc R .
C12 C 0.7005(4) 0.8339(3) 0.5722(5) 0.0448(16) Uani 1 1 d . .
H12 H 0.7161 0.8750 0.5317 0.054 Uiso 1 1 calc R .
C13 C 0.7160(4) 0.7587(3) 0.7386(5) 0.0324(13) Uani 1 1 d . .
H13 H 0.7440 0.7464 0.8158 0.039 Uiso 1 1 calc R .
C14 C 0.6505(4) 0.7150(3) 0.6896(5) 0.0328(13) Uani 1 1 d . .
H14 H 0.6346 0.6749 0.7335 0.039 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'
Cu Cu 0.3201 1.2651 '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'
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 Cu1 N1 99.3(2) . 4
N7 Cu1 N1 134.85(15) 6_556 .
N7 Cu1 N1 99.00(14) 7_655 .
N7 Cu1 N1 134.85(15) 7_655 4
N7 Cu1 N1 99.00(14) 6_556 4
N7 Cu1 N7 96.58(19) 6_556 7_655
N4 Cu2 N4 172.5(2) . 4_656
N3 Cu3 N6 130.99(15) . 8_566
N3 Cu3 N8 129.10(16) . 6_557
N6 Cu3 N8 99.76(16) 8_566 6_557
C1 N1 Cu1 126.3(3) . .
C5 N1 Cu1 118.3(3) . .
C5 N1 C1 115.3(4) . .
C7 N2 C6 101.9(3) . .
N4 N3 Cu3 115.2(3) . .
C6 N3 Cu3 140.4(3) . .
C6 N3 N4 104.4(3) . .
N3 N4 Cu2 126.1(3) . .
C7 N4 Cu2 127.8(3) . .
C7 N4 N3 105.6(3) . .
C9 N5 C8 101.0(4) . .
N7 N6 Cu3 132.7(3) . 8_565
C8 N6 Cu3 121.3(3) . 8_565
C8 N6 N7 105.5(3) . .
N6 N7 Cu1 114.8(3) . 6_666
C9 N7 Cu1 140.0(3) . 6_666
C9 N7 N6 104.8(3) . .
C12 N8 Cu3 117.6(3) . 6_667
C12 N8 C13 116.3(4) . .
C13 N8 Cu3 126.0(4) . 6_667
N1 C1 H1 117.9 . .
N1 C1 C2 124.2(5) . .
C2 C1 H1 117.9 . .
C1 C2 H2 120.1 . .
C3 C2 C1 119.8(4) . .
C3 C2 H2 120.1 . .
C2 C3 C4 116.5(4) . .
C2 C3 C6 121.1(4) . .
C4 C3 C6 122.3(4) . .
C3 C4 H4 120.2 . .
C5 C4 C3 119.7(5) . .
C5 C4 H4 120.2 . .
N1 C5 C4 124.4(5) . .
N1 C5 H5 117.8 . .
C4 C5 H5 117.8 . .
N2 C6 C3 120.9(4) . .
N3 C6 N2 113.6(4) . .
N3 C6 C3 125.5(4) . .
N2 C7 N4 114.5(4) . .
N2 C7 C8 122.9(4) . .
N4 C7 C8 122.6(4) . .
N5 C8 C7 123.2(4) . .
N6 C8 N5 114.6(4) . .
N6 C8 C7 122.2(4) . .
N5 C9 N7 114.1(4) . .
N5 C9 C10 122.0(4) . .
N7 C9 C10 123.9(4) . .
C11 C10 C9 122.9(4) . .
C11 C10 C14 117.4(4) . .
C14 C10 C9 119.6(4) . .
C10 C11 H11 120.0 . .
C10 C11 C12 120.0(5) . .
C12 C11 H11 120.0 . .
N8 C12 C11 123.2(5) . .
N8 C12 H12 118.4 . .
C11 C12 H12 118.4 . .
N8 C13 H13 117.8 . .
N8 C13 C14 124.4(5) . .
C14 C13 H13 117.8 . .
C10 C14 H14 120.6 . .
C13 C14 C10 118.8(5) . .
C13 C14 H14 120.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.123(4) .
Cu1 N1 2.123(4) 4
Cu1 N7 2.082(4) 7_655
Cu1 N7 2.082(4) 6_556
Cu2 N4 1.891(4) .
Cu2 N4 1.891(4) 4_656
Cu3 N3 1.967(3) .
Cu3 N6 2.033(4) 8_566
Cu3 N8 2.074(4) 6_557
O1 O1 1.55(9) 5_566
N1 C1 1.343(6) .
N1 C5 1.330(6) .
N2 C6 1.348(5) .
N2 C7 1.322(5) .
N3 N4 1.382(5) .
N3 C6 1.344(5) .
N4 C7 1.327(5) .
N5 C8 1.343(6) .
N5 C9 1.343(6) .
N6 Cu3 2.033(4) 8_565
N6 N7 1.373(5) .
N6 C8 1.329(5) .
N7 Cu1 2.082(4) 6_666
N7 C9 1.349(6) .
N8 Cu3 2.074(4) 6_667
N8 C12 1.332(7) .
N8 C13 1.340(6) .
C1 H1 0.9300 .
C1 C2 1.384(7) .
C2 H2 0.9300 .
C2 C3 1.381(6) .
C3 C4 1.387(6) .
C3 C6 1.474(6) .
C4 H4 0.9300 .
C4 C5 1.385(7) .
C5 H5 0.9300 .
C7 C8 1.469(6) .
C9 C10 1.467(6) .
C10 C11 1.375(7) .
C10 C14 1.389(7) .
C11 H11 0.9300 .
C11 C12 1.390(7) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C13 C14 1.380(7) .
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
_geom_torsion_site_symmetry_4
Cu1 N1 C1 C2 -176.0(5) . .
Cu1 N1 C5 C4 178.5(5) . .
Cu1 N7 C9 N5 172.1(3) 6_666 .
Cu1 N7 C9 C10 -6.9(8) 6_666 .
Cu2 N4 C7 N2 173.6(3) . .
Cu2 N4 C7 C8 -5.6(6) . .
Cu3 N3 N4 Cu2 8.2(4) . .
Cu3 N3 N4 C7 -178.9(3) . .
Cu3 N3 C6 N2 177.7(3) . .
Cu3 N3 C6 C3 -3.6(8) . .
Cu3 N6 N7 Cu1 -2.0(5) 8_565 6_666
Cu3 N6 N7 C9 171.8(3) 8_565 .
Cu3 N6 C8 N5 -173.7(3) 8_565 .
Cu3 N6 C8 C7 7.0(6) 8_565 .
Cu3 N8 C12 C11 175.1(5) 6_667 .
Cu3 N8 C13 C14 -176.0(4) 6_667 .
N1 Cu1 N1 C1 -44.3(4) 4 .
N1 Cu1 N1 C5 135.4(5) 4 .
N1 C1 C2 C3 -2.8(10) . .
N2 C7 C8 N5 173.7(4) . .
N2 C7 C8 N6 -7.2(7) . .
N3 N4 C7 N2 0.8(5) . .
N3 N4 C7 C8 -178.4(4) . .
N4 Cu2 N4 N3 28.9(3) 4_656 .
N4 Cu2 N4 C7 -142.5(4) 4_656 .
N4 N3 C6 N2 -0.4(5) . .
N4 N3 C6 C3 178.3(4) . .
N4 C7 C8 N5 -7.2(7) . .
N4 C7 C8 N6 172.0(4) . .
N5 C9 C10 C11 -173.6(5) . .
N5 C9 C10 C14 7.9(7) . .
N6 Cu3 N3 N4 -19.3(4) 8_566 .
N6 Cu3 N3 C6 162.7(4) 8_566 .
N6 N7 C9 N5 0.9(5) . .
N6 N7 C9 C10 -178.1(4) . .
N7 Cu1 N1 C1 177.1(5) 7_655 .
N7 Cu1 N1 C1 68.4(5) 6_556 .
N7 Cu1 N1 C5 -3.2(5) 7_655 .
N7 Cu1 N1 C5 -111.9(4) 6_556 .
N7 N6 C8 N5 -0.7(5) . .
N7 N6 C8 C7 -179.9(4) . .
N7 C9 C10 C11 5.3(8) . .
N7 C9 C10 C14 -173.1(5) . .
N8 Cu3 N3 N4 155.3(3) 6_557 .
N8 Cu3 N3 C6 -22.7(6) 6_557 .
N8 C13 C14 C10 0.7(8) . .
C1 N1 C5 C4 -1.8(9) . .
C1 C2 C3 C4 -1.4(8) . .
C1 C2 C3 C6 177.7(5) . .
C2 C3 C4 C5 3.7(9) . .
C2 C3 C6 N2 7.6(7) . .
C2 C3 C6 N3 -171.0(5) . .
C3 C4 C5 N1 -2.2(10) . .
C4 C3 C6 N2 -173.4(5) . .
C4 C3 C6 N3 8.0(8) . .
C5 N1 C1 C2 4.3(9) . .
C6 N2 C7 N4 -1.0(5) . .
C6 N2 C7 C8 178.2(4) . .
C6 N3 N4 Cu2 -173.2(3) . .
C6 N3 N4 C7 -0.2(5) . .
C6 C3 C4 C5 -175.4(5) . .
C7 N2 C6 N3 0.8(5) . .
C7 N2 C6 C3 -177.9(4) . .
C8 N5 C9 N7 -1.2(5) . .
C8 N5 C9 C10 177.8(4) . .
C8 N6 N7 Cu1 -173.9(3) . 6_666
C8 N6 N7 C9 -0.1(4) . .
C9 N5 C8 N6 1.2(5) . .
C9 N5 C8 C7 -179.6(4) . .
C9 C10 C11 C12 -179.1(5) . .
C9 C10 C14 C13 178.0(5) . .
C10 C11 C12 N8 1.6(10) . .
C11 C10 C14 C13 -0.5(8) . .
C12 N8 C13 C14 0.2(8) . .
C13 N8 C12 C11 -1.4(9) . .
C14 C10 C11 C12 -0.6(9) . .
