#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:30:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179848 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/44/7014437.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_7014437
loop_
_publ_author_name
'Boonmak, Jaursup'
'Nakano, Motohiro'
'Youngme, Sujittra'
_publ_section_title
;
 Structural diversity and magnetic properties in 1D and 2D
 azido-bridged cobalt(II) complexes with 1,2-bis(2-pyridyl)ethylene.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1254
_journal_page_last               1260
_journal_paper_doi               10.1039/c0dt00853b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C12 H10 Co N8'
_chemical_formula_weight         325.21
_chemical_name_common
'diazido bis(1,2-bis(2-pyridyl)ethylene)cobalt(ii)'
_chemical_name_systematic
;
diazido bis(1,2-bis(2-pyridyl)ethylene)cobalt(II)
;
_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                87.99(3)
_cell_angle_beta                 67.88(3)
_cell_angle_gamma                79.07(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2902(17)
_cell_length_b                   8.3224(17)
_cell_length_c                   10.284(2)
_cell_measurement_reflns_used    4297
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.22
_cell_volume                     644.9(3)
_computing_cell_refinement       'process-auto(Rigaku, 1998)'
_computing_data_collection       'process-auto(Rigaku, 1998)'
_computing_data_reduction        'CRYSTAL STRUCTURE (Rigaku/MSC, 2006)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Rigaku RAXIS-RAPID
;
_diffrn_measurement_method       'omega 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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6371
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    1.337
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.808868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             330
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.164
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.263
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.263
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0393
_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)+(0.0000P)²+3.2644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.1317
_reflns_number_gt                2188
_reflns_number_total             2921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00853B.TXT
_cod_data_source_block           Cpd_2
_cod_original_cell_volume        644.9(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014437
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.31181(8) 0.51516(7) 0.47471(6) 0.01340(17) Uani 1 1 d . . .
N1 N 0.2024(5) 0.3291(4) 0.6390(4) 0.0124(7) Uani 1 1 d . . .
N2 N 0.3996(4) -0.3112(4) 0.3026(4) 0.0112(7) Uani 1 1 d . . .
N3 N 0.5776(4) 0.3799(4) 0.4009(3) 0.0100(7) Uani 1 1 d . . .
N4 N 0.6567(5) 0.3009(4) 0.2929(4) 0.0151(7) Uani 1 1 d . . .
N5 N 0.7320(6) 0.2266(5) 0.1880(4) 0.0271(9) Uani 1 1 d . . .
N6 N 0.0850(5) 0.3660(4) 0.3822(4) 0.0132(7) Uani 1 1 d . . .
N7 N 0.2293(5) 0.3966(4) 0.3377(4) 0.0145(7) Uani 1 1 d . . .
N8 N 0.0571(5) 0.6681(4) 0.5744(4) 0.0161(8) Uani 1 1 d . . .
C1 C 0.1047(6) 0.4005(5) 0.7672(4) 0.0155(9) Uani 1 1 d . . .
H1 H 0.1192 0.5049 0.7840 0.019 Uiso 1 1 calc R . .
C2 C -0.0155(6) 0.3307(6) 0.8755(5) 0.0210(10) Uani 1 1 d . . .
H2 H -0.0769 0.3855 0.9625 0.025 Uiso 1 1 calc R . .
C3 C -0.0419(7) 0.1768(6) 0.8511(5) 0.0232(10) Uani 1 1 d . . .
H3 H -0.1254 0.1278 0.9201 0.028 Uiso 1 1 calc R . .
C4 C 0.0576(6) 0.0985(6) 0.7230(5) 0.0197(9) Uani 1 1 d . . .
H4 H 0.0421 -0.0050 0.7048 0.024 Uiso 1 1 calc R . .
C5 C 0.1827(6) 0.1735(5) 0.6192(4) 0.0150(8) Uani 1 1 d . . .
C6 C 0.3020(5) 0.0862(5) 0.4856(5) 0.0148(8) Uani 1 1 d . . .
H6 H 0.3919 0.1362 0.4253 0.018 Uiso 1 1 calc R . .
C7 C 0.2894(6) -0.0599(5) 0.4457(5) 0.0163(9) Uani 1 1 d . . .
H7 H 0.2003 -0.1097 0.5074 0.020 Uiso 1 1 calc R . .
C8 C 0.4049(6) -0.1492(5) 0.3117(5) 0.0155(9) Uani 1 1 d . . .
C9 C 0.5070(6) -0.0704(6) 0.1978(5) 0.0219(10) Uani 1 1 d . . .
H9 H 0.5091 0.0399 0.2071 0.026 Uiso 1 1 calc R . .
C10 C 0.6056(6) -0.1548(6) 0.0706(5) 0.0239(10) Uani 1 1 d . . .
H10 H 0.6774 -0.1035 -0.0050 0.029 Uiso 1 1 calc R . .
C11 C 0.5949(6) -0.3175(6) 0.0583(5) 0.0208(10) Uani 1 1 d . . .
H11 H 0.6556 -0.3767 -0.0267 0.025 Uiso 1 1 calc R . .
C12 C 0.4923(6) -0.3892(5) 0.1750(4) 0.0155(9) Uani 1 1 d . . .
H12 H 0.4860 -0.4984 0.1659 0.019 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Co1 N3 173.83(14) . 2_666 ?
N7 Co1 N3 96.15(14) . . ?
N3 Co1 N3 77.75(14) 2_666 . ?
N7 Co1 N8 93.39(14) . . ?
N3 Co1 N8 92.72(14) 2_666 . ?
N3 Co1 N8 170.41(13) . . ?
N7 Co1 N2 86.32(13) . 1_565 ?
N3 Co1 N2 92.55(12) 2_666 1_565 ?
N3 Co1 N2 88.51(13) . 1_565 ?
N8 Co1 N2 93.05(14) . 1_565 ?
N7 Co1 N1 87.64(13) . . ?
N3 Co1 N1 93.68(13) 2_666 . ?
N3 Co1 N1 94.16(13) . . ?
N8 Co1 N1 85.28(14) . . ?
N2 Co1 N1 173.62(12) 1_565 . ?
C1 N1 C5 116.1(4) . . ?
C1 N1 Co1 112.3(3) . . ?
C5 N1 Co1 129.1(3) . . ?
C12 N2 C8 116.7(4) . . ?
C12 N2 Co1 112.6(3) . 1_545 ?
C8 N2 Co1 129.2(3) . 1_545 ?
N4 N3 Co1 127.0(3) . 2_666 ?
N4 N3 Co1 127.7(3) . . ?
Co1 N3 Co1 102.25(14) 2_666 . ?
N5 N4 N3 179.1(5) . . ?
N8 N6 N7 178.5(4) 2_566 . ?
N6 N7 Co1 118.4(3) . . ?
N6 N8 Co1 129.8(3) 2_566 . ?
N1 C1 C2 125.1(4) . . ?
N1 C1 H1 117.5 . . ?
C2 C1 H1 117.5 . . ?
C1 C2 C3 118.2(4) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 118.5(4) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C5 120.5(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 121.5(4) . . ?
N1 C5 C6 117.1(4) . . ?
C4 C5 C6 121.4(4) . . ?
C7 C6 C5 124.1(4) . . ?
C7 C6 H6 117.9 . . ?
C5 C6 H6 117.9 . . ?
C6 C7 C8 125.4(4) . . ?
C6 C7 H7 117.3 . . ?
C8 C7 H7 117.3 . . ?
N2 C8 C9 121.5(4) . . ?
N2 C8 C7 116.8(4) . . ?
C9 C8 C7 121.6(4) . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 118.5(4) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C12 C11 C10 118.4(4) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
N2 C12 C11 124.4(4) . . ?
N2 C12 H12 117.8 . . ?
C11 C12 H12 117.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N7 2.122(3) . ?
Co1 N3 2.122(3) 2_666 ?
Co1 N3 2.135(3) . ?
Co1 N8 2.138(4) . ?
Co1 N2 2.236(3) 1_565 ?
Co1 N1 2.296(4) . ?
N1 C1 1.347(5) . ?
N1 C5 1.368(5) . ?
N2 C12 1.359(5) . ?
N2 C8 1.365(5) . ?
N2 Co1 2.236(3) 1_545 ?
N3 N4 1.198(5) . ?
N3 Co1 2.122(3) 2_666 ?
N4 N5 1.153(5) . ?
N6 N8 1.179(5) 2_566 ?
N6 N7 1.184(5) . ?
N8 N6 1.179(5) 2_566 ?
C1 C2 1.382(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.371(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.403(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.472(6) . ?
C6 C7 1.331(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.475(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.389(6) . ?
C9 C10 1.384(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.376(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
