#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/50/2215028.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_2215028
loop_
_publ_author_name
'Wen-Bao Wang'
'Li-Yan Wang'
'Bao-Long Li'
'Yong Zhang'
_publ_section_title
;
 Poly[bis[μ-1,4-bis(1,2,4-triazol-1-ylmethyl)benzene]dicyanatonickel(II)]
;
_journal_coeditor_code           BT2480
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2416
_journal_page_last               m2417
_journal_paper_doi               10.1107/S1600536807041281
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C N O)2 (C12 H12 N6)2]'
_chemical_formula_moiety         'C26 H24 N14 Ni O2'
_chemical_formula_sum            'C26 H24 N14 Ni O2'
_chemical_formula_weight         623.30
_chemical_name_systematic
;
Poly[bis[μ-1,4-bis(1,2,4-triazol-1-ylmethyl)benzene]dicyanatonickel(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.836(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3857(7)
_cell_length_b                   20.1913(14)
_cell_length_c                   8.4229(7)
_cell_measurement_reflns_used    5408
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0267
_cell_volume                     1384.77(19)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            15292
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.8638
_exptl_absorpt_correction_T_min  0.7042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Light-Blue
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0352
_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)+(0.047P)²+0.5612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                2828
_reflns_number_total             3168
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt2480.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215028
_cod_database_fobs_code          2215028
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_refinement_flags
_atom_site_occupancy
Ni Ni1 0.0000 0.5000 0.5000 0.02367(11) Uani d S 1
O O1 0.51308(17) 0.53499(8) 0.77007(19) 0.0498(4) Uani d . 1
N N1 0.14183(18) 0.58347(7) 0.09373(17) 0.0285(3) Uani d . 1
N N2 -0.0216(2) 0.58482(9) 0.0260(2) 0.0395(4) Uani d . 1
N N3 0.02897(17) 0.54577(7) 0.28271(17) 0.0270(3) Uani d . 1
N N4 0.80765(18) 0.83698(7) 0.20798(18) 0.0302(3) Uani d . 1
N N5 0.9361(2) 0.80325(8) 0.1727(2) 0.0388(4) Uani d . 1
N N6 0.92675(17) 0.90787(7) 0.08018(17) 0.0275(3) Uani d . 1
N N7 0.24273(19) 0.52223(8) 0.60611(19) 0.0337(3) Uani d . 1
C C1 0.3763(2) 0.65567(9) 0.0773(2) 0.0295(4) Uani d . 1
C C2 0.5224(2) 0.64025(9) 0.1849(3) 0.0390(4) Uani d . 1
H H2A 0.5502 0.5952 0.2091 0.047 Uiso calc R 1
C C3 0.6300(2) 0.68970(10) 0.2586(2) 0.0388(4) Uani d . 1
H H3A 0.7306 0.6781 0.3324 0.047 Uiso calc R 1
C C4 0.5919(2) 0.75545(9) 0.2256(2) 0.0312(4) Uani d . 1
C C5 0.4459(3) 0.77098(10) 0.1158(3) 0.0435(5) Uani d . 1
H H5A 0.4185 0.8161 0.0911 0.052 Uiso calc R 1
C C6 0.3389(3) 0.72163(10) 0.0412(3) 0.0435(5) Uani d . 1
H H6A 0.2396 0.7331 -0.0348 0.052 Uiso calc R 1
C C7 0.2624(2) 0.60073(10) -0.0015(2) 0.0370(4) Uani d . 1
H H7A 0.2033 0.6147 -0.1127 0.044 Uiso calc R 1
H H7B 0.3282 0.5610 -0.0123 0.044 Uiso calc R 1
C C8 -0.0831(2) 0.56153(10) 0.1443(2) 0.0347(4) Uani d . 1
H H8A -0.1978 0.5562 0.1333 0.042 Uiso calc R 1
C C9 0.1696(2) 0.56019(9) 0.2452(2) 0.0311(4) Uani d . 1
H H9A 0.2752 0.5547 0.3164 0.037 Uiso calc R 1
C C10 0.7068(3) 0.80889(10) 0.3107(2) 0.0382(4) Uani d . 1
H H10A 0.6415 0.8447 0.3445 0.046 Uiso calc R 1
H H10B 0.7797 0.7902 0.4107 0.046 Uiso calc R 1
C C11 1.0026(2) 0.84856(9) 0.0954(2) 0.0349(4) Uani d . 1
H H11A 1.0964 0.8400 0.0539 0.042 Uiso calc R 1
C C12 0.8044(2) 0.89849(9) 0.1525(2) 0.0288(4) Uani d . 1
H H12A 0.7260 0.9311 0.1630 0.035 Uiso calc R 1
C C13 0.3752(2) 0.52878(8) 0.6844(2) 0.0275(4) Uani d . 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
N7 Ni1 N7 3_566 . 180.0
N7 Ni1 N3 3_566 3_566 88.53(6)
N7 Ni1 N3 . 3_566 91.47(6)
N7 Ni1 N3 3_566 . 91.47(6)
N7 Ni1 N3 . . 88.53(6)
N3 Ni1 N3 3_566 . 180.0
N7 Ni1 N6 3_566 2_645 90.12(6)
N7 Ni1 N6 . 2_645 89.88(6)
N3 Ni1 N6 3_566 2_645 89.67(5)
N3 Ni1 N6 . 2_645 90.33(5)
N7 Ni1 N6 3_566 4_476 89.88(6)
N7 Ni1 N6 . 4_476 90.12(6)
N3 Ni1 N6 3_566 4_476 90.33(5)
N3 Ni1 N6 . 4_476 89.67(5)
N6 Ni1 N6 2_645 4_476 180.0
C9 N1 N2 . . 109.87(14)
C9 N1 C7 . . 128.37(16)
N2 N1 C7 . . 121.56(15)
C8 N2 N1 . . 102.41(14)
C9 N3 C8 . . 102.61(14)
C9 N3 Ni1 . . 126.55(12)
C8 N3 Ni1 . . 130.56(12)
C12 N4 N5 . . 109.95(14)
C12 N4 C10 . . 127.36(16)
N5 N4 C10 . . 122.24(16)
C11 N5 N4 . . 102.10(15)
C12 N6 C11 . . 103.21(15)
C12 N6 Ni1 . 2_655 125.93(12)
C11 N6 Ni1 . 2_655 130.10(12)
C13 N7 Ni1 . . 169.80(15)
C2 C1 C6 . . 118.82(17)
C2 C1 C7 . . 119.59(17)
C6 C1 C7 . . 121.57(18)
C1 C2 C3 . . 120.89(18)
C1 C2 H2A . . 119.6
C3 C2 H2A . . 119.6
C4 C3 C2 . . 120.54(18)
C4 C3 H3A . . 119.7
C2 C3 H3A . . 119.7
C3 C4 C5 . . 118.61(17)
C3 C4 C10 . . 120.15(18)
C5 C4 C10 . . 121.23(18)
C4 C5 C6 . . 120.90(18)
C4 C5 H5A . . 119.5
C6 C5 H5A . . 119.5
C1 C6 C5 . . 120.22(19)
C1 C6 H6A . . 119.9
C5 C6 H6A . . 119.9
N1 C7 C1 . . 112.26(14)
N1 C7 H7A . . 109.2
C1 C7 H7A . . 109.2
N1 C7 H7B . . 109.2
C1 C7 H7B . . 109.2
H7A C7 H7B . . 107.9
N2 C8 N3 . . 114.90(16)
N2 C8 H8A . . 122.6
N3 C8 H8A . . 122.6
N3 C9 N1 . . 110.21(16)
N3 C9 H9A . . 124.9
N1 C9 H9A . . 124.9
N4 C10 C4 . . 113.01(15)
N4 C10 H10A . . 109.0
C4 C10 H10A . . 109.0
N4 C10 H10B . . 109.0
C4 C10 H10B . . 109.0
H10A C10 H10B . . 107.8
N5 C11 N6 . . 114.67(16)
N5 C11 H11A . . 122.7
N6 C11 H11A . . 122.7
N6 C12 N4 . . 110.07(16)
N6 C12 H12A . . 125.0
N4 C12 H12A . . 125.0
N7 C13 O1 . . 178.3(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ni1 N7 3_566 2.0672(15)
Ni1 N7 . 2.0672(16)
Ni1 N3 3_566 2.1156(13)
Ni1 N3 . 2.1156(13)
Ni1 N6 2_645 2.1195(14)
Ni1 N6 4_476 2.1195(14)
O1 C13 . 1.214(2)
N1 C9 . 1.327(2)
N1 N2 . 1.353(2)
N1 C7 . 1.475(2)
N2 C8 . 1.314(2)
N3 C9 . 1.325(2)
N3 C8 . 1.349(2)
N4 C12 . 1.325(2)
N4 N5 . 1.366(2)
N4 C10 . 1.461(2)
N5 C11 . 1.321(2)
N6 C12 . 1.326(2)
N6 C11 . 1.347(2)
N6 Ni1 2_655 2.1195(14)
N7 C13 . 1.156(2)
C1 C2 . 1.374(3)
C1 C6 . 1.385(3)
C1 C7 . 1.510(3)
C2 C3 . 1.388(3)
C2 H2A . 0.9500
C3 C4 . 1.378(3)
C3 H3A . 0.9500
C4 C5 . 1.382(3)
C4 C10 . 1.509(3)
C5 C6 . 1.387(3)
C5 H5A . 0.9500
C6 H6A . 0.9500
C7 H7A . 0.9900
C7 H7B . 0.9900
C8 H8A . 0.9500
C9 H9A . 0.9500
C10 H10A . 0.9900
C10 H10B . 0.9900
C11 H11A . 0.9500
C12 H12A . 0.9500
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
C9 N1 N2 C8 . -0.1(2)
C7 N1 N2 C8 . 175.07(17)
N7 Ni1 N3 C9 3_566 -163.56(15)
N7 Ni1 N3 C9 . 16.44(15)
N6 Ni1 N3 C9 2_645 -73.44(15)
N6 Ni1 N3 C9 4_476 106.56(15)
N7 Ni1 N3 C8 3_566 9.20(17)
N7 Ni1 N3 C8 . -170.80(17)
N6 Ni1 N3 C8 2_645 99.33(17)
N6 Ni1 N3 C8 4_476 -80.67(17)
C12 N4 N5 C11 . -0.2(2)
C10 N4 N5 C11 . -173.03(16)
N3 Ni1 N7 C13 3_566 8.8(9)
N3 Ni1 N7 C13 . -171.2(9)
N6 Ni1 N7 C13 2_645 -80.8(9)
N6 Ni1 N7 C13 4_476 99.2(9)
C6 C1 C2 C3 . 1.0(3)
C7 C1 C2 C3 . 179.69(18)
C1 C2 C3 C4 . 0.2(3)
C2 C3 C4 C5 . -1.0(3)
C2 C3 C4 C10 . 177.90(18)
C3 C4 C5 C6 . 0.6(3)
C10 C4 C5 C6 . -178.32(19)
C2 C1 C6 C5 . -1.5(3)
C7 C1 C6 C5 . 179.90(19)
C4 C5 C6 C1 . 0.7(3)
C9 N1 C7 C1 . -61.6(3)
N2 N1 C7 C1 . 124.14(19)
C2 C1 C7 N1 . 91.4(2)
C6 C1 C7 N1 . -89.9(2)
N1 N2 C8 N3 . 0.3(2)
C9 N3 C8 N2 . -0.4(2)
Ni1 N3 C8 N2 . -174.48(13)
C8 N3 C9 N1 . 0.3(2)
Ni1 N3 C9 N1 . 174.71(11)
N2 N1 C9 N3 . -0.2(2)
C7 N1 C9 N3 . -174.92(16)
C12 N4 C10 C4 . 115.0(2)
N5 N4 C10 C4 . -73.5(2)
C3 C4 C10 N4 . 101.5(2)
C5 C4 C10 N4 . -79.7(2)
N4 N5 C11 N6 . 0.3(2)
C12 N6 C11 N5 . -0.2(2)
Ni1 N6 C11 N5 2_655 170.08(13)
C11 N6 C12 N4 . 0.11(19)
Ni1 N6 C12 N4 2_655 -170.75(11)
N5 N4 C12 N6 . 0.0(2)
C10 N4 C12 N6 . 172.43(16)
