# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010


data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Youngme, Sujittra'
_publ_contact_author_email       sujittra@kku.ac.th

_publ_section_title              
;
Structural diversity and magnetic properties in 1D and 2D
azido-bridged Co(II) complexes with 1,2-bis(2-pyridyl)ethylene
;
loop_
_publ_author_name
J.Boonmak
M.NAKANO
S.Youngme

# Attachment '- cpds1-2.cif'

data_Cpd_1

#TrackingRef '- cpds1-2.cif'

_database_code_depnum_ccdc_archive 'CCDC 766434'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
diaqua hexaazido bis(1,2-bis(2-pyridyl)ethylene)
tricobalt(II)(1,2-bis(2-pyridyl)ethylene)
;
_chemical_name_common            
;
diaqua hexaazido bis(1,2-bis(2-pyridyl)ethylene)
tricobalt(ii)(1,2-bis(2-pyridyl)ethylene)
;
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H34 Co3 N24 O2'
_chemical_formula_weight         1011.66

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8038(18)
_cell_length_b                   11.541(2)
_cell_length_c                   12.422(3)
_cell_angle_alpha                117.61(3)
_cell_angle_beta                 100.91(3)
_cell_angle_gamma                96.17(3)
_cell_volume                     1070.1(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7187
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      27.47

_exptl_crystal_description       rod
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             515
_exptl_absorpt_coefficient_mu    1.215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.687670
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Rigaku RAXIS-RAPID
;
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10327
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         27.47
_reflns_number_total             4790
_reflns_number_gt                3817
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'process-auto(Rigaku, 1998)'
_computing_cell_refinement       process-auto
_computing_data_reduction        'CRYSTAL STRUCTURE (Rigaku/MSC, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+1.6407P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4790
_refine_ls_number_parameters     303
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1560
_refine_ls_wR_factor_gt          0.1153
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_restrained_S_all      1.184
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.37667(5) 0.08731(4) 0.55308(4) 0.01578(16) Uani 1 1 d . . .
Co2 Co 0.0000 0.0000 0.5000 0.01469(18) Uani 1 2 d S . .
N1 N 0.1654(3) 0.1390(3) 0.4869(3) 0.0164(6) Uani 1 1 d . . .
N2 N 0.1504(4) 0.1700(3) 0.4057(3) 0.0216(7) Uani 1 1 d . . .
N3 N 0.1386(5) 0.2025(4) 0.3304(4) 0.0400(9) Uani 1 1 d . . .
N4 N 0.2201(4) -0.0235(3) 0.5884(3) 0.0182(6) Uani 1 1 d . . .
N5 N 0.2545(4) -0.0873(3) 0.6402(3) 0.0206(7) Uani 1 1 d . . .
N6 N 0.2876(4) -0.1479(4) 0.6894(4) 0.0336(8) Uani 1 1 d . . .
N7 N 0.4248(3) -0.0207(3) 0.3848(3) 0.0164(6) Uani 1 1 d . . .
N8 N 0.3390(4) -0.0611(3) 0.2804(3) 0.0193(6) Uani 1 1 d . . .
N9 N 0.2610(4) -0.1004(3) 0.1800(3) 0.0295(8) Uani 1 1 d . . .
N10 N 0.5058(4) 0.2837(3) 0.6259(3) 0.0195(6) Uani 1 1 d . . .
N11 N 0.1961(4) 0.1655(3) 0.8840(3) 0.0216(7) Uani 1 1 d . . .
N12 N 0.0345(5) 0.4111(3) 0.7387(3) 0.0299(8) Uani 1 1 d . . .
C1 C 0.5373(4) 0.3155(4) 0.5393(4) 0.0225(8) Uani 1 1 d . . .
H1 H 0.4966 0.2523 0.4542 0.027 Uiso 1 1 calc R . .
C2 C 0.6279(5) 0.4389(4) 0.5729(4) 0.0249(8) Uani 1 1 d . . .
H2 H 0.6479 0.4577 0.5111 0.030 Uiso 1 1 calc R . .
C3 C 0.6882(5) 0.5338(4) 0.6991(4) 0.0282(9) Uani 1 1 d . . .
H3 H 0.7480 0.6177 0.7236 0.034 Uiso 1 1 calc R . .
C4 C 0.6581(5) 0.5016(4) 0.7882(4) 0.0252(8) Uani 1 1 d . . .
H4 H 0.6989 0.5637 0.8737 0.030 Uiso 1 1 calc R . .
C5 C 0.5666(4) 0.3759(4) 0.7501(3) 0.0208(7) Uani 1 1 d . . .
C6 C 0.5317(5) 0.3384(4) 0.8422(3) 0.0225(8) Uani 1 1 d . . .
H6 H 0.6112 0.3662 0.9157 0.027 Uiso 1 1 calc R . .
C7 C 0.3922(5) 0.2668(4) 0.8257(3) 0.0209(8) Uani 1 1 d . . .
H7 H 0.3116 0.2486 0.7560 0.025 Uiso 1 1 calc R . .
C8 C 0.3513(5) 0.2130(4) 0.9058(3) 0.0218(8) Uani 1 1 d . . .
C9 C 0.4673(5) 0.2061(4) 0.9965(4) 0.0295(9) Uani 1 1 d . . .
H9 H 0.5744 0.2371 1.0086 0.035 Uiso 1 1 calc R . .
C10 C 0.4204(6) 0.1530(4) 1.0671(4) 0.0336(10) Uani 1 1 d . . .
H10 H 0.4951 0.1490 1.1285 0.040 Uiso 1 1 calc R . .
C11 C 0.2597(5) 0.1055(4) 1.0451(4) 0.0326(10) Uani 1 1 d . . .
H11 H 0.2248 0.0698 1.0919 0.039 Uiso 1 1 calc R . .
C12 C 0.1522(5) 0.1123(4) 0.9524(4) 0.0261(8) Uani 1 1 d . . .
H12 H 0.0448 0.0786 0.9368 0.031 Uiso 1 1 calc R . .
C13 C 0.0658(6) 0.4475(4) 0.6553(4) 0.0357(10) Uani 1 1 d . . .
H13 H 0.0576 0.3804 0.5738 0.043 Uiso 1 1 calc R . .
C14 C 0.1093(5) 0.5793(4) 0.6847(4) 0.0307(9) Uani 1 1 d . . .
H14 H 0.1327 0.6005 0.6251 0.037 Uiso 1 1 calc R . .
C15 C 0.0841(5) 0.6437(4) 0.8914(4) 0.0236(8) Uani 1 1 d . . .
H15 H 0.0892 0.7096 0.9728 0.028 Uiso 1 1 calc R . .
C16 C 0.0426(5) 0.5083(4) 0.8560(4) 0.0228(8) Uani 1 1 d . . .
C18 C 0.1174(5) 0.6795(4) 0.8052(4) 0.0266(8) Uani 1 1 d . . .
H18 H 0.1449 0.7694 0.8276 0.032 Uiso 1 1 calc R . .
C17 C 0.0020(5) 0.4612(4) 0.9405(4) 0.0244(8) Uani 1 1 d . . .
H17 H -0.0234 0.3689 0.9083 0.029 Uiso 1 1 calc R . .
O1 O -0.0169(3) 0.1446(2) 0.6730(2) 0.0190(5) Uani 1 1 d D . .
H1B H -0.009(6) 0.236(3) 0.694(4) 0.049(15) Uiso 1 1 d D . .
H1A H 0.046(5) 0.147(5) 0.743(4) 0.047(15) Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0176(3) 0.0138(3) 0.0140(3) 0.0063(2) 0.0033(2) 0.00042(18)
Co2 0.0158(3) 0.0132(3) 0.0138(3) 0.0067(3) 0.0026(3) 0.0007(2)
N1 0.0143(13) 0.0165(14) 0.0197(15) 0.0111(12) 0.0009(12) 0.0051(11)
N2 0.0211(15) 0.0216(16) 0.0235(16) 0.0134(14) 0.0045(14) 0.0021(12)
N3 0.040(2) 0.057(3) 0.047(2) 0.043(2) 0.0147(19) 0.0162(19)
N4 0.0186(14) 0.0206(15) 0.0176(15) 0.0130(13) -0.0003(12) 0.0055(12)
N5 0.0220(16) 0.0201(15) 0.0181(15) 0.0098(13) 0.0031(13) 0.0005(12)
N6 0.037(2) 0.038(2) 0.044(2) 0.0316(19) 0.0164(18) 0.0126(16)
N7 0.0118(13) 0.0221(15) 0.0157(14) 0.0098(12) 0.0015(12) 0.0074(11)
N8 0.0247(16) 0.0175(15) 0.0137(15) 0.0067(12) 0.0040(13) 0.0042(12)
N9 0.0326(19) 0.0315(19) 0.0187(17) 0.0090(15) 0.0046(15) 0.0062(15)
N10 0.0224(15) 0.0153(14) 0.0180(15) 0.0069(12) 0.0046(13) 0.0009(12)
N11 0.0214(15) 0.0234(16) 0.0193(15) 0.0108(13) 0.0042(13) 0.0037(12)
N12 0.053(2) 0.0180(16) 0.0186(16) 0.0088(14) 0.0095(16) 0.0096(15)
C1 0.0201(17) 0.0245(19) 0.0210(18) 0.0121(16) 0.0020(15) 0.0003(15)
C2 0.0229(18) 0.028(2) 0.029(2) 0.0193(18) 0.0059(17) 0.0038(16)
C3 0.0246(19) 0.0197(19) 0.038(2) 0.0156(18) 0.0041(18) -0.0024(15)
C4 0.0234(19) 0.0186(18) 0.027(2) 0.0080(16) 0.0032(17) 0.0005(15)
C5 0.0193(17) 0.0186(17) 0.0212(18) 0.0090(15) 0.0015(15) 0.0021(14)
C6 0.0282(19) 0.0179(17) 0.0167(17) 0.0061(15) 0.0025(15) 0.0045(15)
C7 0.0261(19) 0.0179(17) 0.0133(17) 0.0055(14) 0.0010(15) 0.0029(14)
C8 0.0284(19) 0.0184(17) 0.0168(17) 0.0073(15) 0.0065(16) 0.0047(15)
C9 0.028(2) 0.035(2) 0.022(2) 0.0147(18) 0.0016(17) 0.0005(17)
C10 0.041(2) 0.040(2) 0.022(2) 0.0194(19) 0.0020(19) 0.008(2)
C11 0.042(2) 0.036(2) 0.029(2) 0.0227(19) 0.014(2) 0.0072(19)
C12 0.0254(19) 0.029(2) 0.026(2) 0.0164(18) 0.0054(17) 0.0031(16)
C13 0.064(3) 0.027(2) 0.024(2) 0.0147(18) 0.020(2) 0.018(2)
C14 0.043(2) 0.031(2) 0.028(2) 0.0194(19) 0.019(2) 0.0113(19)
C15 0.029(2) 0.0199(18) 0.0178(18) 0.0084(15) 0.0012(16) 0.0023(15)
C16 0.0248(18) 0.0210(18) 0.0212(18) 0.0103(15) 0.0059(16) 0.0015(15)
C18 0.029(2) 0.0205(19) 0.031(2) 0.0150(17) 0.0064(18) 0.0033(15)
C17 0.033(2) 0.0170(17) 0.0203(18) 0.0083(15) 0.0058(16) 0.0004(15)
O1 0.0234(13) 0.0161(12) 0.0151(12) 0.0064(10) 0.0041(11) 0.0031(10)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N4 2.025(3) . ?
Co1 N7 2.034(3) . ?
Co1 N10 2.098(3) . ?
Co1 N7 2.138(3) 2_656 ?
Co1 N1 2.146(3) . ?
Co2 O1 2.068(3) 2_556 ?
Co2 O1 2.068(3) . ?
Co2 N1 2.133(3) 2_556 ?
Co2 N1 2.133(3) . ?
Co2 N4 2.149(3) . ?
Co2 N4 2.149(3) 2_556 ?
N1 N2 1.207(4) . ?
N2 N3 1.151(5) . ?
N4 N5 1.208(4) . ?
N5 N6 1.149(5) . ?
N7 N8 1.209(4) . ?
N7 Co1 2.138(3) 2_656 ?
N8 N9 1.148(4) . ?
N10 C1 1.351(5) . ?
N10 C5 1.357(5) . ?
N11 C8 1.342(5) . ?
N11 C12 1.344(5) . ?
N12 C13 1.346(5) . ?
N12 C16 1.346(5) . ?
C1 C2 1.385(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.382(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.467(5) . ?
C6 C7 1.328(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.471(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.408(6) . ?
C9 C10 1.377(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.379(6) . ?
C13 H13 0.9300 . ?
C14 C18 1.385(6) . ?
C14 H14 0.9300 . ?
C15 C18 1.382(5) . ?
C15 C16 1.395(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.468(5) . ?
C18 H18 0.9300 . ?
C17 C17 1.338(7) 2_567 ?
C17 H17 0.9300 . ?
O1 H1B 0.95(3) . ?
O1 H1A 0.93(3) . ?

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
N4 Co1 N7 112.86(13) . . ?
N4 Co1 N10 142.28(12) . . ?
N7 Co1 N10 104.78(12) . . ?
N4 Co1 N7 93.85(12) . 2_656 ?
N7 Co1 N7 80.94(13) . 2_656 ?
N10 Co1 N7 94.38(12) . 2_656 ?
N4 Co1 N1 82.00(12) . . ?
N7 Co1 N1 98.66(12) . . ?
N10 Co1 N1 90.22(12) . . ?
N7 Co1 N1 175.34(11) 2_656 . ?
O1 Co2 O1 180.000(1) 2_556 . ?
O1 Co2 N1 92.50(11) 2_556 2_556 ?
O1 Co2 N1 87.50(11) . 2_556 ?
O1 Co2 N1 87.50(11) 2_556 . ?
O1 Co2 N1 92.50(11) . . ?
N1 Co2 N1 180.000(1) 2_556 . ?
O1 Co2 N4 89.10(12) 2_556 . ?
O1 Co2 N4 90.90(12) . . ?
N1 Co2 N4 100.50(11) 2_556 . ?
N1 Co2 N4 79.50(11) . . ?
O1 Co2 N4 90.90(12) 2_556 2_556 ?
O1 Co2 N4 89.10(12) . 2_556 ?
N1 Co2 N4 79.50(11) 2_556 2_556 ?
N1 Co2 N4 100.50(11) . 2_556 ?
N4 Co2 N4 180.0 . 2_556 ?
N2 N1 Co2 127.4(2) . . ?
N2 N1 Co1 122.9(2) . . ?
Co2 N1 Co1 97.09(12) . . ?
N3 N2 N1 178.3(4) . . ?
N5 N4 Co1 125.3(3) . . ?
N5 N4 Co2 134.2(3) . . ?
Co1 N4 Co2 100.37(12) . . ?
N6 N5 N4 179.8(4) . . ?
N8 N7 Co1 127.5(2) . . ?
N8 N7 Co1 130.9(2) . 2_656 ?
Co1 N7 Co1 99.06(13) . 2_656 ?
N9 N8 N7 178.1(4) . . ?
C1 N10 C5 118.6(3) . . ?
C1 N10 Co1 115.5(2) . . ?
C5 N10 Co1 125.8(2) . . ?
C8 N11 C12 118.5(3) . . ?
C13 N12 C16 118.4(3) . . ?
N10 C1 C2 122.4(4) . . ?
N10 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 119.3(4) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N10 C5 C4 121.1(3) . . ?
N10 C5 C6 117.5(3) . . ?
C4 C5 C6 121.5(3) . . ?
C7 C6 C5 123.2(4) . . ?
C7 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
C6 C7 C8 127.1(4) . . ?
C6 C7 H7 116.5 . . ?
C8 C7 H7 116.5 . . ?
N11 C8 C9 121.5(3) . . ?
N11 C8 C7 116.0(3) . . ?
C9 C8 C7 122.5(4) . . ?
C10 C9 C8 119.3(4) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 118.8(4) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 118.9(4) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
N11 C12 C11 122.9(4) . . ?
N11 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
N12 C13 C14 123.3(4) . . ?
N12 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C13 C14 C18 118.4(4) . . ?
C13 C14 H14 120.8 . . ?
C18 C14 H14 120.8 . . ?
C18 C15 C16 119.8(4) . . ?
C18 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
N12 C16 C15 121.2(3) . . ?
N12 C16 C17 115.4(3) . . ?
C15 C16 C17 123.4(3) . . ?
C15 C18 C14 118.9(4) . . ?
C15 C18 H18 120.6 . . ?
C14 C18 H18 120.6 . . ?
C17 C17 C16 126.0(5) 2_567 . ?
C17 C17 H17 117.0 2_567 . ?
C16 C17 H17 117.0 . . ?
Co2 O1 H1B 122(3) . . ?
Co2 O1 H1A 116(3) . . ?
H1B O1 H1A 105(3) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.920
_refine_diff_density_min         -1.743
_refine_diff_density_rms         0.144

#======= END

data_Cpd_2
#TrackingRef '- cpds1-2.cif'

_database_code_depnum_ccdc_archive 'CCDC 766435'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
diazido bis(1,2-bis(2-pyridyl)ethylene)cobalt(II)
;
_chemical_name_common            
'diazido bis(1,2-bis(2-pyridyl)ethylene)cobalt(ii)'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H10 Co N8'
_chemical_formula_weight         325.21

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2902(17)
_cell_length_b                   8.3224(17)
_cell_length_c                   10.284(2)
_cell_angle_alpha                87.99(3)
_cell_angle_beta                 67.88(3)
_cell_angle_gamma                79.07(3)
_cell_volume                     644.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    4297
_cell_measurement_theta_min      3.22
_cell_measurement_theta_max      27.43

_exptl_crystal_description       rod
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             330
_exptl_absorpt_coefficient_mu    1.337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.808868
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Rigaku RAXIS-RAPID
;
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6371
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.22
_diffrn_reflns_theta_max         27.43
_reflns_number_total             2921
_reflns_number_gt                2188
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'process-auto(Rigaku, 1998)'
_computing_cell_refinement       'process-auto(Rigaku, 1998)'
_computing_data_reduction        'CRYSTAL STRUCTURE (Rigaku/MSC, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+3.2644P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2921
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1317
_refine_ls_wR_factor_gt          0.0771
_refine_ls_goodness_of_fit_ref   1.263
_refine_ls_restrained_S_all      1.263
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0104(3) 0.0133(3) 0.0152(3) -0.0030(2) -0.0035(2) -0.0014(2)
N1 0.0119(17) 0.0091(17) 0.0156(17) 0.0030(13) -0.0042(14) -0.0032(13)
N2 0.0124(17) 0.0104(17) 0.0132(17) 0.0061(13) -0.0058(14) -0.0070(13)
N3 0.0098(17) 0.0102(17) 0.0107(16) 0.0010(13) -0.0035(13) -0.0045(13)
N4 0.0129(18) 0.0134(18) 0.0186(19) -0.0020(14) -0.0032(15) -0.0064(14)
N5 0.027(2) 0.028(2) 0.020(2) -0.0091(17) -0.0025(18) -0.0026(18)
N6 0.019(2) 0.0103(18) 0.0124(17) -0.0008(13) -0.0091(15) -0.0016(14)
N7 0.0158(19) 0.0156(19) 0.0158(18) -0.0005(14) -0.0075(15) -0.0086(15)
N8 0.0143(19) 0.0099(18) 0.024(2) 0.0008(14) -0.0068(16) -0.0032(14)
C1 0.016(2) 0.013(2) 0.018(2) 0.0017(16) -0.0072(18) -0.0029(17)
C2 0.021(2) 0.020(2) 0.017(2) -0.0038(18) -0.0014(18) -0.0019(19)
C3 0.025(3) 0.025(3) 0.018(2) -0.0003(18) -0.0040(19) -0.009(2)
C4 0.019(2) 0.014(2) 0.025(2) -0.0015(18) -0.0028(19) -0.0098(18)
C5 0.015(2) 0.013(2) 0.016(2) -0.0004(16) -0.0041(17) -0.0054(16)
C6 0.0088(19) 0.013(2) 0.021(2) -0.0002(16) -0.0041(17) -0.0028(16)
C7 0.016(2) 0.017(2) 0.016(2) 0.0010(17) -0.0076(17) -0.0001(17)
C8 0.015(2) 0.015(2) 0.017(2) -0.0015(16) -0.0053(17) -0.0050(17)
C9 0.028(3) 0.015(2) 0.022(2) 0.0039(18) -0.007(2) -0.0096(19)
C10 0.023(3) 0.027(3) 0.019(2) -0.0004(19) -0.0016(19) -0.010(2)
C11 0.020(2) 0.022(2) 0.016(2) -0.0022(18) -0.0024(18) -0.0019(19)
C12 0.018(2) 0.016(2) 0.016(2) -0.0026(16) -0.0102(18) -0.0014(17)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 . ?

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 . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.43
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.164
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.192