#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/96/2239629.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_2239629
loop_
_publ_author_name
'Zhang, Jixia'
'Shen, Xiaoping'
_publ_section_title
;
 catena-Poly[[bis(dicyanamido-κN¹)cobalt(II)]bis{μ-1,2-bis[(1,2,4-triazol-1-yl)methyl]benzene-κ²N⁴:N^4'^}]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m244
_journal_paper_doi               10.1107/S1600536814012331
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Co (C2 N3)2 (C12 H12 N6)2]'
_chemical_formula_moiety         'C28 H24 Co N18'
_chemical_formula_sum            'C28 H24 Co N18'
_chemical_formula_weight         671.58
_chemical_name_systematic
catena-Poly[[bis(dicyanamido-κN¹)cobalt(II)]bis{μ-1,2-bis[(1,2,4-triazol-1-yl)methyl]benzene-κ²N⁴:N^4'^}]
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.984(7)
_cell_angle_beta                 95.015(7)
_cell_angle_gamma                97.587(7)
_cell_formula_units_Z            1
_cell_length_a                   8.517(2)
_cell_length_b                   9.092(2)
_cell_length_c                   9.622(3)
_cell_measurement_reflns_used    2443
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.0677
_cell_volume                     733.3(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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     0.71070
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7244
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.8934
_exptl_absorpt_correction_T_min  0.8310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             345
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0486
_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)+(0.0447P)²+0.3399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                2118
_reflns_number_total             2658
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz5127sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        733.2(3)
_cod_database_code               2239629
_cod_database_fobs_code          2239629
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_symmetry_multiplicity
Co Co1 1.0000 0.0000 0.0000 0.0318(2) Uani d S 1 2
N N1 0.6352(3) 0.1812(3) 0.2157(2) 0.0372(6) Uani d . 1 1
N N2 0.5728(4) 0.0354(3) 0.2084(3) 0.0596(8) Uani d . 1 1
N N3 0.7995(3) 0.0625(3) 0.1044(2) 0.0344(6) Uani d . 1 1
N N4 0.7413(3) 0.1313(3) 0.6393(2) 0.0399(6) Uani d . 1 1
N N5 0.8430(4) 0.0608(3) 0.5692(3) 0.0589(8) Uani d . 1 1
N N6 0.8898(3) 0.0428(3) 0.8003(2) 0.0358(6) Uani d . 1 1
N N7 1.1984(3) 0.4878(3) 0.0020(3) 0.0530(8) Uani d . 1 1
N N8 1.1042(3) 0.2262(3) 0.0262(3) 0.0433(7) Uani d . 1 1
N N9 1.4468(3) 0.6425(3) 0.0931(3) 0.0545(8) Uani d . 1 1
C C1 0.6521(4) 0.3991(3) 0.3874(3) 0.0397(7) Uani d . 1 1
C C2 0.6915(4) 0.3559(4) 0.5211(3) 0.0408(8) Uani d . 1 1
C C3 0.7892(4) 0.4559(4) 0.6162(4) 0.0562(9) Uani d . 1 1
H H3A 0.8178 0.4273 0.7048 0.067 Uiso calc R 1 1
C C4 0.8452(5) 0.5969(4) 0.5828(4) 0.0673(11) Uani d . 1 1
H H4A 0.9114 0.6621 0.6483 0.081 Uiso calc R 1 1
C C5 0.8034(5) 0.6410(4) 0.4529(4) 0.0695(11) Uani d . 1 1
H H5A 0.8385 0.7370 0.4308 0.083 Uiso calc R 1 1
C C6 0.7093(5) 0.5422(4) 0.3556(4) 0.0562(9) Uani d . 1 1
H H6A 0.6834 0.5715 0.2668 0.067 Uiso calc R 1 1
C C7 0.5494(4) 0.2970(4) 0.2755(3) 0.0463(8) Uani d . 1 1
H H7A 0.4564 0.2499 0.3151 0.056 Uiso calc R 1 1
H H7B 0.5130 0.3552 0.2015 0.056 Uiso calc R 1 1
C C8 0.6221(4) 0.2075(4) 0.5666(3) 0.0469(8) Uani d . 1 1
H H8A 0.5403 0.2229 0.6281 0.056 Uiso calc R 1 1
H H8B 0.5722 0.1446 0.4849 0.056 Uiso calc R 1 1
C C9 0.6753(4) -0.0309(4) 0.1403(4) 0.0540(9) Uani d . 1 1
H H9A 0.6631 -0.1333 0.1188 0.065 Uiso calc R 1 1
C C10 0.7693(3) 0.1939(3) 0.1547(3) 0.0348(7) Uani d . 1 1
H H10A 0.8339 0.2835 0.1482 0.042 Uiso calc R 1 1
C C11 0.9294(4) 0.0098(4) 0.6696(3) 0.0539(9) Uani d . 1 1
H H11A 1.0116 -0.0449 0.6525 0.065 Uiso calc R 1 1
C C12 0.7701(4) 0.1187(3) 0.7761(3) 0.0401(7) Uani d . 1 1
H H12A 0.7136 0.1580 0.8448 0.048 Uiso calc R 1 1
C C13 1.1548(3) 0.3483(3) 0.0180(3) 0.0356(7) Uani d . 1 1
C C14 1.3340(4) 0.5617(3) 0.0535(3) 0.0396(7) Uani d . 1 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'
Co Co 0.3494 0.9721 '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'
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
N8 Co1 N8 2_755 . 180.00(6)
N8 Co1 N6 2_755 2_756 88.36(9)
N8 Co1 N6 . 2_756 91.64(9)
N8 Co1 N6 2_755 1_554 91.64(9)
N8 Co1 N6 . 1_554 88.36(9)
N6 Co1 N6 2_756 1_554 180.00(13)
N8 Co1 N3 2_755 . 91.36(9)
N8 Co1 N3 . . 88.64(9)
N6 Co1 N3 2_756 . 88.73(9)
N6 Co1 N3 1_554 . 91.27(9)
N8 Co1 N3 2_755 2_755 88.64(9)
N8 Co1 N3 . 2_755 91.36(9)
N6 Co1 N3 2_756 2_755 91.27(9)
N6 Co1 N3 1_554 2_755 88.73(9)
N3 Co1 N3 . 2_755 180.00(12)
C10 N1 N2 . . 109.0(2)
C10 N1 C7 . . 130.1(3)
N2 N1 C7 . . 120.8(3)
C9 N2 N1 . . 103.0(3)
C10 N3 C9 . . 102.4(3)
C10 N3 Co1 . . 131.0(2)
C9 N3 Co1 . . 126.5(2)
C12 N4 N5 . . 109.6(2)
C12 N4 C8 . . 129.0(3)
N5 N4 C8 . . 121.4(2)
C11 N5 N4 . . 102.8(3)
C12 N6 C11 . . 102.3(3)
C12 N6 Co1 . 1_556 127.4(2)
C11 N6 Co1 . 1_556 130.2(2)
C14 N7 C13 . . 124.1(3)
C13 N8 Co1 . . 169.2(3)
C6 C1 C2 . . 119.0(3)
C6 C1 C7 . . 118.3(3)
C2 C1 C7 . . 122.7(3)
C3 C2 C1 . . 118.7(3)
C3 C2 C8 . . 119.4(3)
C1 C2 C8 . . 121.8(3)
C4 C3 C2 . . 121.5(3)
C4 C3 H3A . . 119.3
C2 C3 H3A . . 119.3
C5 C4 C3 . . 120.0(4)
C5 C4 H4A . . 120.0
C3 C4 H4A . . 120.0
C4 C5 C6 . . 119.5(4)
C4 C5 H5A . . 120.3
C6 C5 H5A . . 120.3
C5 C6 C1 . . 121.3(3)
C5 C6 H6A . . 119.3
C1 C6 H6A . . 119.3
N1 C7 C1 . . 112.1(2)
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
N4 C8 C2 . . 112.7(3)
N4 C8 H8A . . 109.0
C2 C8 H8A . . 109.0
N4 C8 H8B . . 109.0
C2 C8 H8B . . 109.0
H8A C8 H8B . . 107.8
N2 C9 N3 . . 114.4(3)
N2 C9 H9A . . 122.8
N3 C9 H9A . . 122.8
N3 C10 N1 . . 111.2(3)
N3 C10 H10A . . 124.4
N1 C10 H10A . . 124.4
N5 C11 N6 . . 114.8(3)
N5 C11 H11A . . 122.6
N6 C11 H11A . . 122.6
N6 C12 N4 . . 110.5(3)
N6 C12 H12A . . 124.7
N4 C12 H12A . . 124.7
N8 C13 N7 . . 174.2(3)
N9 C14 N7 . . 171.4(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co1 N8 2_755 2.118(3)
Co1 N8 . 2.118(3)
Co1 N6 2_756 2.147(2)
Co1 N6 1_554 2.147(2)
Co1 N3 . 2.174(2)
Co1 N3 2_755 2.174(2)
N1 C10 . 1.325(4)
N1 N2 . 1.356(4)
N1 C7 . 1.472(4)
N2 C9 . 1.319(4)
N3 C10 . 1.322(4)
N3 C9 . 1.352(4)
N4 C12 . 1.333(4)
N4 N5 . 1.344(4)
N4 C8 . 1.459(4)
N5 C11 . 1.311(4)
N6 C12 . 1.318(4)
N6 C11 . 1.354(4)
N6 Co1 1_556 2.147(2)
N7 C14 . 1.296(4)
N7 C13 . 1.297(4)
N8 C13 . 1.147(4)
N9 C14 . 1.148(4)
C1 C6 . 1.392(5)
C1 C2 . 1.397(4)
C1 C7 . 1.506(4)
C2 C3 . 1.381(4)
C2 C8 . 1.510(4)
C3 C4 . 1.377(5)
C3 H3A . 0.9300
C4 C5 . 1.370(5)
C4 H4A . 0.9300
C5 C6 . 1.374(5)
C5 H5A . 0.9300
C6 H6A . 0.9300
C7 H7A . 0.9700
C7 H7B . 0.9700
C8 H8A . 0.9700
C8 H8B . 0.9700
C9 H9A . 0.9300
C10 H10A . 0.9300
C11 H11A . 0.9300
C12 H12A . 0.9300
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
C9 H9A N9 1_445 0.93 2.54 3.308(4) 140
C11 H11A N5 2_756 0.93 2.56 3.217(5) 128
C12 H12A N9 2_766 0.93 2.48 3.286(4) 145
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
C10 N1 N2 C9 . -0.8(4)
C7 N1 N2 C9 . 175.3(3)
N8 Co1 N3 C10 2_755 -178.4(3)
N8 Co1 N3 C10 . 1.6(3)
N6 Co1 N3 C10 2_756 93.2(3)
N6 Co1 N3 C10 1_554 -86.8(3)
N8 Co1 N3 C9 2_755 5.4(3)
N8 Co1 N3 C9 . -174.6(3)
N6 Co1 N3 C9 2_756 -83.0(3)
N6 Co1 N3 C9 1_554 97.0(3)
C12 N4 N5 C11 . -0.4(4)
C8 N4 N5 C11 . 179.3(3)
N6 Co1 N8 C13 2_756 162.9(13)
N6 Co1 N8 C13 1_554 -17.1(13)
N3 Co1 N8 C13 . -108.5(13)
N3 Co1 N8 C13 2_755 71.5(13)
C6 C1 C2 C3 . -1.5(5)
C7 C1 C2 C3 . 178.6(3)
C6 C1 C2 C8 . 174.6(3)
C7 C1 C2 C8 . -5.3(5)
C1 C2 C3 C4 . 1.3(5)
C8 C2 C3 C4 . -174.9(3)
C2 C3 C4 C5 . 0.4(6)
C3 C4 C5 C6 . -1.9(6)
C4 C5 C6 C1 . 1.7(6)
C2 C1 C6 C5 . 0.0(5)
C7 C1 C6 C5 . 179.9(3)
C10 N1 C7 C1 . -56.9(4)
N2 N1 C7 C1 . 128.0(3)
C6 C1 C7 N1 . 105.8(3)
C2 C1 C7 N1 . -74.3(4)
C12 N4 C8 C2 . 102.7(4)
N5 N4 C8 C2 . -77.0(4)
C3 C2 C8 N4 . -49.1(4)
C1 C2 C8 N4 . 134.9(3)
N1 N2 C9 N3 . 0.4(4)
C10 N3 C9 N2 . 0.1(4)
Co1 N3 C9 N2 . 177.2(2)
C9 N3 C10 N1 . -0.6(3)
Co1 N3 C10 N1 . -177.47(18)
N2 N1 C10 N3 . 0.9(3)
C7 N1 C10 N3 . -174.6(3)
N4 N5 C11 N6 . 0.1(4)
C12 N6 C11 N5 . 0.3(4)
Co1 N6 C11 N5 1_556 -175.5(2)
C11 N6 C12 N4 . -0.6(3)
Co1 N6 C12 N4 1_556 175.45(18)
N5 N4 C12 N6 . 0.7(4)
C8 N4 C12 N6 . -179.0(3)
