#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/70/1517034.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_1517034
loop_
_publ_author_name
'Bin Yuan'
'Min Min Yue'
'Ying Wang'
'Ju Yan Liu'
'Bin Ding'
'Xiao Jun Zhao'
_publ_section_title
;
 Cyano-bridged assemblies induced by positive ions: Hydrothermal
 syntheses, crystal and powder X-ray structures, and magnetic properties
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              1
_journal_page_last               5
_journal_volume                  402
_journal_year                    2013
_chemical_formula_sum            'C12 H8 N4 Ni'
_chemical_formula_weight         266.93
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.173(2)
_cell_length_b                   10.1535(13)
_cell_length_c                   15.833(2)
_cell_measurement_reflns_used    3162
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.47
_cell_volume                     2278.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10807
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.682
_exptl_absorpt_correction_T_max  0.8110
_exptl_absorpt_correction_T_min  0.7865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0307
_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)+(0.0302P)²+2.4527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                1495
_reflns_number_total             2004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-402-1-5-2.cif
_cod_data_source_block           n101231c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               1517034
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
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 0.0000 0.31002(4) 0.2500 0.03494(16) Uani 1 2 d S
Ni2 Ni 0.0000 0.0000 0.5000 0.04635(19) Uani 1 2 d S
N1 N 0.14491(19) 0.3286(2) 0.24103(15) 0.0465(6) Uani 1 1 d .
N2 N 0.0264(2) 0.4603(2) 0.33863(15) 0.0465(7) Uani 1 1 d .
N3 N 0.01278(19) 0.1691(2) 0.34431(15) 0.0471(6) Uani 1 1 d .
N4 N -0.2095(3) 0.0115(4) 0.4716(2) 0.0901(11) Uani 1 1 d .
C1 C 0.1835(2) 0.4233(3) 0.2907(2) 0.0534(8) Uani 1 1 d .
C2 C 0.2009(3) 0.2582(4) 0.1910(2) 0.0631(9) Uani 1 1 d .
H2 H 0.1745 0.1934 0.1570 0.076 Uiso 1 1 calc R
C3 C 0.2976(3) 0.2786(5) 0.1881(3) 0.0915(14) Uani 1 1 d .
H3 H 0.3357 0.2289 0.1524 0.110 Uiso 1 1 calc R
C4 C 0.3355(3) 0.3739(6) 0.2393(3) 0.1002(17) Uani 1 1 d .
H4 H 0.4001 0.3900 0.2382 0.120 Uiso 1 1 calc R
C5 C 0.2786(3) 0.4450(4) 0.2917(3) 0.0809(12) Uani 1 1 d .
H5 H 0.3043 0.5077 0.3278 0.097 Uiso 1 1 calc R
C6 C 0.1163(3) 0.4987(3) 0.34285(19) 0.0528(9) Uani 1 1 d .
C7 C -0.0381(3) 0.5240(3) 0.38491(19) 0.0604(10) Uani 1 1 d .
H7 H -0.1005 0.4961 0.3823 0.073 Uiso 1 1 calc R
C8 C -0.0160(4) 0.6294(4) 0.4364(2) 0.0870(15) Uani 1 1 d .
H8 H -0.0623 0.6719 0.4679 0.104 Uiso 1 1 calc R
C9 C 0.0759(4) 0.6692(4) 0.4395(3) 0.0937(16) Uani 1 1 d .
H9 H 0.0928 0.7403 0.4733 0.112 Uiso 1 1 calc R
C10 C 0.1433(3) 0.6053(4) 0.3933(2) 0.0785(13) Uani 1 1 d .
H10 H 0.2059 0.6322 0.3954 0.094 Uiso 1 1 calc R
C11 C 0.0115(2) 0.1025(3) 0.40237(18) 0.0459(7) Uani 1 1 d .
C12 C -0.1308(3) 0.0025(3) 0.4837(2) 0.0582(9) Uani 1 1 d .
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'
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 169.54(13) . 3
N1 Ni1 N3 95.74(10) . 3
N1 Ni1 N3 91.46(10) 3 3
N1 Ni1 N3 91.46(10) . .
N1 Ni1 N3 95.74(10) 3 .
N3 Ni1 N3 92.85(14) 3 .
N1 Ni1 N2 78.65(10) . .
N1 Ni1 N2 93.71(10) 3 .
N3 Ni1 N2 173.66(10) 3 .
N3 Ni1 N2 90.27(9) . .
N1 Ni1 N2 93.71(10) . 3
N1 Ni1 N2 78.65(10) 3 3
N3 Ni1 N2 90.27(9) 3 3
N3 Ni1 N2 173.66(10) . 3
N2 Ni1 N2 87.16(13) . 3
C11 Ni2 C11 180.00(10) 5_556 .
C11 Ni2 C12 92.03(14) 5_556 .
C11 Ni2 C12 87.97(14) . .
C11 Ni2 C12 87.97(14) 5_556 5_556
C11 Ni2 C12 92.03(14) . 5_556
C12 Ni2 C12 180.0 . 5_556
C2 N1 C1 119.0(3) . .
C2 N1 Ni1 125.8(2) . .
C1 N1 Ni1 115.2(2) . .
C6 N2 C7 118.9(3) . .
C6 N2 Ni1 114.5(2) . .
C7 N2 Ni1 126.4(2) . .
C11 N3 Ni1 170.5(2) . .
N1 C1 C5 121.2(4) . .
N1 C1 C6 115.6(3) . .
C5 C1 C6 123.2(4) . .
N1 C2 C3 122.0(4) . .
N1 C2 H2 119.0 . .
C3 C2 H2 119.0 . .
C4 C3 C2 118.2(4) . .
C4 C3 H3 120.9 . .
C2 C3 H3 120.9 . .
C5 C4 C3 120.0(4) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C1 119.4(4) . .
C4 C5 H5 120.3 . .
C1 C5 H5 120.3 . .
N2 C6 C10 121.1(4) . .
N2 C6 C1 115.9(3) . .
C10 C6 C1 123.0(4) . .
N2 C7 C8 122.9(4) . .
N2 C7 H7 118.6 . .
C8 C7 H7 118.6 . .
C9 C8 C7 117.8(4) . .
C9 C8 H8 121.1 . .
C7 C8 H8 121.1 . .
C8 C9 C10 120.5(4) . .
C8 C9 H9 119.8 . .
C10 C9 H9 119.8 . .
C9 C10 C6 118.8(4) . .
C9 C10 H10 120.6 . .
C6 C10 H10 120.6 . .
N3 C11 Ni2 175.3(3) . .
N4 C12 Ni2 175.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 2.067(3) .
Ni1 N1 2.067(3) 3
Ni1 N3 2.076(2) 3
Ni1 N3 2.076(2) .
Ni1 N2 2.107(2) .
Ni1 N2 2.107(2) 3
Ni2 C11 1.871(3) 5_556
Ni2 C11 1.871(3) .
Ni2 C12 1.871(5) .
Ni2 C12 1.871(5) 5_556
N1 C2 1.329(4) .
N1 C1 1.358(4) .
N2 C6 1.334(4) .
N2 C7 1.338(4) .
N3 C11 1.141(4) .
N4 C12 1.136(5) .
C1 C5 1.366(5) .
C1 C6 1.475(5) .
C2 C3 1.386(5) .
C2 H2 0.9300 .
C3 C4 1.372(7) .
C3 H3 0.9300 .
C4 C5 1.364(7) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C10 1.398(5) .
C7 C8 1.381(5) .
C7 H7 0.9300 .
C8 C9 1.365(6) .
C8 H8 0.9300 .
C9 C10 1.366(6) .
C9 H9 0.9300 .
C10 H10 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
N1 Ni1 N1 C2 -137.0(2) 3
N3 Ni1 N1 C2 -3.7(3) 3
N3 Ni1 N1 C2 89.4(3) .
N2 Ni1 N1 C2 179.3(3) .
N2 Ni1 N1 C2 -94.3(3) 3
N1 Ni1 N1 C1 42.02(19) 3
N3 Ni1 N1 C1 175.4(2) 3
N3 Ni1 N1 C1 -91.6(2) .
N2 Ni1 N1 C1 -1.6(2) .
N2 Ni1 N1 C1 84.7(2) 3
N1 Ni1 N2 C6 3.6(2) .
N1 Ni1 N2 C6 -169.2(2) 3
N3 Ni1 N2 C6 -24.5(10) 3
N3 Ni1 N2 C6 95.1(2) .
N2 Ni1 N2 C6 -90.7(2) 3
N1 Ni1 N2 C7 178.8(3) .
N1 Ni1 N2 C7 6.1(3) 3
N3 Ni1 N2 C7 150.7(8) 3
N3 Ni1 N2 C7 -89.7(3) .
N2 Ni1 N2 C7 84.5(2) 3
N1 Ni1 N3 C11 127.3(16) .
N1 Ni1 N3 C11 -45.1(16) 3
N3 Ni1 N3 C11 -136.8(16) 3
N2 Ni1 N3 C11 48.7(16) .
N2 Ni1 N3 C11 -17(2) 3
C2 N1 C1 C5 -1.7(5) .
Ni1 N1 C1 C5 179.2(3) .
C2 N1 C1 C6 178.7(3) .
Ni1 N1 C1 C6 -0.4(3) .
C1 N1 C2 C3 0.0(5) .
Ni1 N1 C2 C3 179.0(3) .
N1 C2 C3 C4 0.5(6) .
C2 C3 C4 C5 0.5(7) .
C3 C4 C5 C1 -2.1(7) .
N1 C1 C5 C4 2.7(6) .
C6 C1 C5 C4 -177.7(4) .
C7 N2 C6 C10 -1.2(4) .
Ni1 N2 C6 C10 174.4(2) .
C7 N2 C6 C1 179.5(3) .
Ni1 N2 C6 C1 -4.9(3) .
N1 C1 C6 N2 3.6(4) .
C5 C1 C6 N2 -176.0(3) .
N1 C1 C6 C10 -175.7(3) .
C5 C1 C6 C10 4.7(5) .
C6 N2 C7 C8 0.8(5) .
Ni1 N2 C7 C8 -174.2(3) .
N2 C7 C8 C9 0.0(6) .
C7 C8 C9 C10 -0.4(6) .
C8 C9 C10 C6 0.1(6) .
N2 C6 C10 C9 0.8(5) .
C1 C6 C10 C9 -180.0(3) .
Ni1 N3 C11 Ni2 21(5) .
C11 Ni2 C11 N3 71(9) 5_556
C12 Ni2 C11 N3 34(3) .
C12 Ni2 C11 N3 -146(3) 5_556
C11 Ni2 C12 N4 149(5) 5_556
C11 Ni2 C12 N4 -31(5) .
C12 Ni2 C12 N4 -39(6) 5_556
