#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:45:11 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178914 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/43/4114364.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_4114364
loop_
_publ_author_name
'Tian-Fu Liu'
'Dan Fu'
'Song Gao'
'Yuan-Zhu Zhang'
'Hao-Ling Sun'
'Gang Su'
'Yong-Jiang Liu'
_publ_section_title
;
 An Azide-Bridged Homospin Single-Chain Magnet:
 [Co(2,2'-bithiazoline)(N3)2]n
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13976
_journal_page_last               13977
_journal_paper_doi               10.1021/ja0380751
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C14 H12 Co N8'
_chemical_formula_weight         351.25
_chemical_name_systematic
; 
 ? 
;
_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                60.95(3)
_cell_angle_beta                 66.93(3)
_cell_angle_gamma                73.92(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4795(19)
_cell_length_b                   9.6597(19)
_cell_length_c                   9.7248(19)
_cell_measurement_reflns_used    4171
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.35
_cell_volume                     712.0(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4171
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_T_max  0.8480
_exptl_absorpt_correction_T_min  0.7587
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            deep-red
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       block
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0603P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                1998
_reflns_number_total             2901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0380751si20030822_110800.cif
_cod_data_source_block           co
_cod_original_cell_volume        712.0(2)
_cod_database_code               4114364
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Co1 Co 0.39126(6) 0.17028(7) 0.42850(7) 0.0313(2) Uani 1 1 d .
N1 N 0.1966(4) 0.2702(4) 0.5723(4) 0.0308(8) Uani 1 1 d .
N2 N 0.2123(4) 0.1735(4) 0.3509(4) 0.0304(8) Uani 1 1 d .
N3 N 0.4780(5) 0.3774(5) 0.2922(6) 0.0605(12) Uani 1 1 d .
N4 N 0.5892(5) 0.4176(4) 0.1817(5) 0.0489(10) Uani 1 1 d .
N5 N 0.6990(7) 0.4648(6) 0.0769(6) 0.0863(17) Uani 1 1 d .
N6 N 0.4057(4) -0.0273(4) 0.6445(4) 0.0365(8) Uani 1 1 d .
N7 N 0.3164(4) -0.0478(4) 0.7825(5) 0.0391(9) Uani 1 1 d .
N8 N 0.2347(6) -0.0612(5) 0.9092(6) 0.0668(13) Uani 1 1 d .
C1 C 0.3431(5) 0.3286(5) 0.6888(6) 0.0470(12) Uani 1 1 d .
H1A H 0.4255 0.2914 0.6140 0.070 Uiso 1 1 calc R
H1B H 0.3469 0.2617 0.7996 0.070 Uiso 1 1 calc R
H1C H 0.3539 0.4362 0.6599 0.070 Uiso 1 1 calc R
C2 C 0.1935(5) 0.3233(5) 0.6779(5) 0.0374(10) Uani 1 1 d .
C3 C 0.0531(6) 0.3710(5) 0.7739(5) 0.0455(12) Uani 1 1 d .
H3 H 0.0528 0.4067 0.8473 0.055 Uiso 1 1 calc R
C4 C -0.0823(6) 0.3659(5) 0.7611(6) 0.0490(12) Uani 1 1 d .
H4 H -0.1751 0.3987 0.8245 0.059 Uiso 1 1 calc R
C5 C -0.0815(5) 0.3108(5) 0.6515(5) 0.0382(10) Uani 1 1 d .
C6 C 0.0614(4) 0.2649(4) 0.5597(5) 0.0301(9) Uani 1 1 d .
C7 C 0.0704(4) 0.2153(4) 0.4400(5) 0.0301(9) Uani 1 1 d .
C8 C -0.0653(5) 0.2151(5) 0.4153(6) 0.0389(10) Uani 1 1 d .
C9 C -0.2184(5) 0.3057(5) 0.6264(6) 0.0491(12) Uani 1 1 d .
H9 H -0.3143 0.3348 0.6886 0.059 Uiso 1 1 calc R
C10 C -0.2090(5) 0.2588(5) 0.5130(6) 0.0498(13) Uani 1 1 d .
H10 H -0.2992 0.2552 0.4988 0.060 Uiso 1 1 calc R
C11 C -0.0504(6) 0.1744(5) 0.2897(6) 0.0490(13) Uani 1 1 d .
H11 H -0.1379 0.1734 0.2691 0.059 Uiso 1 1 calc R
C12 C 0.0892(6) 0.1369(5) 0.1998(6) 0.0474(12) Uani 1 1 d .
H12 H 0.0986 0.1105 0.1163 0.057 Uiso 1 1 calc R
C13 C 0.2224(5) 0.1372(5) 0.2307(5) 0.0389(10) Uani 1 1 d .
C14 C 0.3767(5) 0.0982(6) 0.1300(6) 0.0535(13) Uani 1 1 d .
H14A H 0.4537 0.1037 0.1678 0.080 Uiso 1 1 calc R
H14B H 0.3923 0.1731 0.0163 0.080 Uiso 1 1 calc R
H14C H 0.3848 -0.0074 0.1402 0.080 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'
Co Co 0.3494 0.9721 '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
N3 Co1 N6 136.70(18) . .
N3 Co1 N2 109.43(17) . .
N6 Co1 N2 112.91(14) . .
N3 Co1 N6 97.04(16) . 2_656
N6 Co1 N6 75.02(16) . 2_656
N2 Co1 N6 112.51(13) . 2_656
N3 Co1 N1 91.31(16) . .
N6 Co1 N1 88.72(13) . .
N2 Co1 N1 78.22(12) . .
N6 Co1 N1 162.97(12) 2_656 .
C2 N1 C6 118.6(4) . .
C2 N1 Co1 128.4(3) . .
C6 N1 Co1 112.8(2) . .
C13 N2 C7 118.6(3) . .
C13 N2 Co1 128.2(3) . .
C7 N2 Co1 113.2(2) . .
N4 N3 Co1 132.5(3) . .
N5 N4 N3 174.9(5) . .
N7 N6 Co1 125.0(3) . .
N7 N6 Co1 130.0(3) . 2_656
Co1 N6 Co1 104.98(16) . 2_656
N8 N7 N6 177.4(5) . .
N1 C2 C3 120.7(4) . .
N1 C2 C1 117.5(4) . .
C3 C2 C1 121.8(4) . .
C4 C3 C2 120.7(4) . .
C3 C4 C5 119.5(4) . .
C6 C5 C4 117.2(4) . .
C6 C5 C9 119.5(4) . .
C4 C5 C9 123.3(4) . .
N1 C6 C5 123.4(4) . .
N1 C6 C7 116.7(3) . .
C5 C6 C7 119.9(4) . .
N2 C7 C8 122.4(4) . .
N2 C7 C6 118.2(3) . .
C8 C7 C6 119.3(4) . .
C7 C8 C11 117.4(4) . .
C7 C8 C10 119.5(4) . .
C11 C8 C10 123.1(4) . .
C10 C9 C5 120.3(4) . .
C9 C10 C8 121.5(4) . .
C12 C11 C8 120.1(4) . .
C11 C12 C13 120.4(4) . .
N2 C13 C12 121.1(4) . .
N2 C13 C14 118.4(4) . .
C12 C13 C14 120.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N3 1.979(4) .
Co1 N6 2.064(4) .
Co1 N2 2.098(3) .
Co1 N6 2.127(3) 2_656
Co1 N1 2.143(3) .
N1 C2 1.340(5) .
N1 C6 1.352(5) .
N2 C13 1.338(5) .
N2 C7 1.360(5) .
N3 N4 1.162(5) .
N4 N5 1.145(6) .
N6 N7 1.225(5) .
N6 Co1 2.127(3) 2_656
N7 N8 1.134(5) .
C1 C2 1.479(6) .
C2 C3 1.400(6) .
C3 C4 1.353(7) .
C4 C5 1.401(6) .
C5 C6 1.390(6) .
C5 C9 1.429(6) .
C6 C7 1.425(5) .
C7 C8 1.399(5) .
C8 C11 1.402(6) .
C8 C10 1.412(6) .
C9 C10 1.347(7) .
C11 C12 1.335(7) .
C12 C13 1.408(6) .
C13 C14 1.474(6) .
