#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:34:15 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179536 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/05/4500539.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_4500539
loop_
_publ_author_name
'Yang, Qian'
'Zhang, Xiao-Feng'
'Zhao, Jiong-Peng'
'Hu, Bo-Wen'
'Bu, Xian-He'
_publ_section_title
;
 Cobalt(II)--Azido Coordination Polymers with Dicarboxylate and
 Di(1H-imidazol-1-yl)methane Ligands Exhibiting Ferromagnetic Behaviors
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2839
_journal_paper_doi               10.1021/cg1016615
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C30 H26 Co3 N14 O9'
_chemical_formula_weight         903.44
_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                99.81(3)
_cell_angle_beta                 103.32(3)
_cell_angle_gamma                118.20(3)
_cell_formula_units_Z            1
_cell_length_a                   10.134(2)
_cell_length_b                   10.554(2)
_cell_length_c                   10.689(2)
_cell_measurement_reflns_used    8837
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     927.0(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    DirectMethod
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  scx-mini
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8142
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.398
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             457
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0381
_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)+(0.0415P)²+0.6125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                2680
_reflns_number_total             3265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1016615_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        926.9(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4500539
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 0.5000 0.5000 0.5000 0.01923(16) Uani 1 2 d S
Co2 Co 0.85302(5) 0.72466(5) 0.77855(4) 0.02138(14) Uani 1 1 d .
O1 O 0.7489(2) 0.8445(2) 0.7766(2) 0.0303(5) Uani 1 1 d .
O2 O 0.4988(3) 0.6577(3) 0.6445(2) 0.0313(6) Uani 1 1 d .
O4 O 0.0670(3) 0.8871(2) 0.7837(2) 0.0299(5) Uani 1 1 d .
O3 O 0.0617(3) 0.6753(3) 0.7727(3) 0.0373(6) Uani 1 1 d .
N5 N 0.8750(3) 0.7906(3) 0.3779(3) 0.0281(6) Uani 1 1 d .
N4 N 0.6742(3) 0.6744(3) 0.4478(3) 0.0285(6) Uani 1 1 d .
N7 N 0.8830(3) 0.6999(3) -0.0344(3) 0.0269(6) Uani 1 1 d .
N6 N 0.9526(3) 0.7424(3) 0.1859(3) 0.0268(6) Uani 1 1 d .
N1 N 0.6964(3) 0.5149(3) 0.6456(3) 0.0283(6) Uani 1 1 d .
C9 C 0.5349(4) 0.8822(4) 0.7748(3) 0.0234(7) Uani 1 1 d .
C13 C 0.3102(4) 0.8943(3) 0.7991(3) 0.0235(7) Uani 1 1 d .
C10 C 0.6347(4) 1.0388(4) 0.8393(4) 0.0314(8) Uani 1 1 d .
H10A H 0.7436 1.0873 0.8538 0.038 Uiso 1 1 calc R
N2 N 0.7241(3) 0.4151(4) 0.6323(3) 0.0388(8) Uani 1 1 d .
C14 C 0.5983(4) 0.7874(4) 0.7273(3) 0.0234(7) Uani 1 1 d .
C1 C 0.7959(4) 0.6748(4) 0.4232(3) 0.0306(8) Uani 1 1 d .
H1A H 0.8238 0.6043 0.4354 0.037 Uiso 1 1 calc R
C15 C 0.1368(4) 0.8130(4) 0.7842(3) 0.0243(7) Uani 1 1 d .
C7 C 0.9276(4) 0.7985(4) 0.0853(3) 0.0258(7) Uani 1 1 d .
H7A H 0.9399 0.8934 0.0979 0.031 Uiso 1 1 calc R
C8 C 0.3731(4) 0.8118(4) 0.7556(3) 0.0239(7) Uani 1 1 d .
H8A H 0.3059 0.7073 0.7128 0.029 Uiso 1 1 calc R
C12 C 0.4102(4) 1.0508(4) 0.8620(4) 0.0293(8) Uani 1 1 d .
H12A H 0.3685 1.1073 0.8907 0.035 Uiso 1 1 calc R
C11 C 0.5718(4) 1.1223(4) 0.8819(4) 0.0353(9) Uani 1 1 d .
H11A H 0.6385 1.2270 0.9240 0.042 Uiso 1 1 calc R
C3 C 0.7961(4) 0.8671(4) 0.3722(3) 0.0336(8) Uani 1 1 d .
H3A H 0.8216 0.9516 0.3438 0.040 Uiso 1 1 calc R
C2 C 0.6746(4) 0.7948(4) 0.4160(4) 0.0348(8) Uani 1 1 d .
H2A H 0.6017 0.8227 0.4235 0.042 Uiso 1 1 calc R
C4 C 1.0081(4) 0.8210(4) 0.3314(3) 0.0355(9) Uani 1 1 d .
H4A H 1.0722 0.7886 0.3818 0.043 Uiso 1 1 calc R
H4B H 1.0758 0.9297 0.3498 0.043 Uiso 1 1 calc R
C6 C 0.8812(5) 0.5771(4) -0.0058(4) 0.0370(9) Uani 1 1 d .
H6A H 0.8552 0.4897 -0.0704 0.044 Uiso 1 1 calc R
C5 C 0.9224(5) 0.6013(4) 0.1289(4) 0.0374(9) Uani 1 1 d .
H5A H 0.9290 0.5353 0.1739 0.045 Uiso 1 1 calc R
N3 N 0.7473(5) 0.3190(4) 0.6181(4) 0.0775(14) Uani 1 1 d .
O1W O 0.5000 0.5000 0.0000 0.329(9) Uani 1 2 d S
H1WA H 0.5051 0.4422 0.0448 0.494 Uiso 0.50 1 d PR
H1WB H 0.4861 0.4390 -0.0720 0.494 Uiso 0.50 1 d PR
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'
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
O2 Co1 O2 180.0 . 2_666
O2 Co1 N4 88.01(10) . 2_666
O2 Co1 N4 91.99(10) 2_666 2_666
O2 Co1 N4 91.99(10) . .
O2 Co1 N4 88.01(10) 2_666 .
N4 Co1 N4 180.00(14) 2_666 .
O2 Co1 N1 91.42(10) . .
O2 Co1 N1 88.58(10) 2_666 .
N4 Co1 N1 92.80(11) 2_666 .
N4 Co1 N1 87.20(11) . .
O2 Co1 N1 88.58(10) . 2_666
O2 Co1 N1 91.42(10) 2_666 2_666
N4 Co1 N1 87.20(11) 2_666 2_666
N4 Co1 N1 92.80(11) . 2_666
N1 Co1 N1 180.0 . 2_666
O1 Co2 N1 109.09(10) . .
O1 Co2 O4 97.81(9) . 1_655
N1 Co2 O4 130.13(11) . 1_655
O1 Co2 N7 103.57(11) . 1_556
N1 Co2 N7 105.70(12) . 1_556
O4 Co2 N7 107.69(11) 1_655 1_556
C14 O1 Co2 124.7(2) . .
C14 O2 Co1 136.8(2) . .
C15 O4 Co2 99.30(19) . 1_455
C1 N5 C3 106.6(3) . .
C1 N5 C4 127.1(3) . .
C3 N5 C4 126.1(3) . .
C1 N4 C2 105.6(3) . .
C1 N4 Co1 124.8(2) . .
C2 N4 Co1 129.0(2) . .
C7 N7 C6 105.2(3) . .
C7 N7 Co2 130.0(2) . 1_554
C6 N7 Co2 124.2(2) . 1_554
C7 N6 C5 108.0(3) . .
C7 N6 C4 126.0(3) . .
C5 N6 C4 126.0(3) . .
N2 N1 Co2 123.2(2) . .
N2 N1 Co1 122.5(2) . .
Co2 N1 Co1 112.93(13) . .
C8 C9 C10 119.1(3) . .
C8 C9 C14 119.2(3) . .
C10 C9 C14 121.7(3) . .
C8 C13 C12 119.5(3) . .
C8 C13 C15 119.5(3) . .
C12 C13 C15 120.9(3) . .
C11 C10 C9 120.0(3) . .
C11 C10 H10A 120.0 . .
C9 C10 H10A 120.0 . .
N3 N2 N1 178.7(4) . .
O2 C14 O1 125.0(3) . .
O2 C14 C9 117.2(3) . .
O1 C14 C9 117.8(3) . .
N4 C1 N5 111.4(3) . .
N4 C1 H1A 124.3 . .
N5 C1 H1A 124.3 . .
O3 C15 O4 120.5(3) . .
O3 C15 C13 120.6(3) . .
O4 C15 C13 118.9(3) . .
N7 C7 N6 110.6(3) . .
N7 C7 H7A 124.7 . .
N6 C7 H7A 124.7 . .
C13 C8 C9 121.1(3) . .
C13 C8 H8A 119.4 . .
C9 C8 H8A 119.4 . .
C11 C12 C13 120.0(3) . .
C11 C12 H12A 120.0 . .
C13 C12 H12A 120.0 . .
C12 C11 C10 120.3(3) . .
C12 C11 H11A 119.8 . .
C10 C11 H11A 119.8 . .
C2 C3 N5 106.2(3) . .
C2 C3 H3A 126.9 . .
N5 C3 H3A 126.9 . .
C3 C2 N4 110.1(3) . .
C3 C2 H2A 124.9 . .
N4 C2 H2A 124.9 . .
N5 C4 N6 111.9(3) . .
N5 C4 H4A 109.2 . .
N6 C4 H4A 109.2 . .
N5 C4 H4B 109.2 . .
N6 C4 H4B 109.2 . .
H4A C4 H4B 107.9 . .
C5 C6 N7 110.3(3) . .
C5 C6 H6A 124.9 . .
N7 C6 H6A 124.9 . .
C6 C5 N6 105.9(3) . .
C6 C5 H5A 127.0 . .
N6 C5 H5A 127.0 . .
H1WA O1W H1WB 90.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.075(2) .
Co1 O2 2.075(2) 2_666
Co1 N4 2.133(3) 2_666
Co1 N4 2.133(3) .
Co1 N1 2.145(3) .
Co1 N1 2.145(3) 2_666
Co2 O1 1.994(2) .
Co2 N1 2.002(3) .
Co2 O4 2.011(2) 1_655
Co2 N7 2.032(3) 1_556
O1 C14 1.273(4) .
O2 C14 1.243(4) .
O4 C15 1.278(4) .
O4 Co2 2.011(2) 1_455
O3 C15 1.247(4) .
N5 C1 1.351(4) .
N5 C3 1.378(4) .
N5 C4 1.457(4) .
N4 C1 1.317(4) .
N4 C2 1.370(4) .
N7 C7 1.327(4) .
N7 C6 1.374(4) .
N7 Co2 2.032(3) 1_554
N6 C7 1.343(4) .
N6 C5 1.363(4) .
N6 C4 1.462(4) .
N1 N2 1.206(4) .
C9 C8 1.387(4) .
C9 C10 1.393(5) .
C9 C14 1.502(4) .
C13 C8 1.380(4) .
C13 C12 1.390(4) .
C13 C15 1.500(4) .
C10 C11 1.385(5) .
C10 H10A 0.9300 .
N2 N3 1.138(4) .
C1 H1A 0.9300 .
C7 H7A 0.9300 .
C8 H8A 0.9300 .
C12 C11 1.383(5) .
C12 H12A 0.9300 .
C11 H11A 0.9300 .
C3 C2 1.348(5) .
C3 H3A 0.9300 .
C2 H2A 0.9300 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C6 C5 1.345(5) .
C6 H6A 0.9300 .
C5 H5A 0.9300 .
O1W H1WA 0.8500 .
O1W H1WB 0.8500 .
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
_geom_torsion_site_symmetry_1
N1 Co2 O1 C14 16.8(3) .
O4 Co2 O1 C14 154.2(3) 1_655
N7 Co2 O1 C14 -95.4(3) 1_556
O2 Co1 O2 C14 -33(100) 2_666
N4 Co1 O2 C14 144.4(3) 2_666
N4 Co1 O2 C14 -35.6(3) .
N1 Co1 O2 C14 51.7(3) .
N1 Co1 O2 C14 -128.3(3) 2_666
O2 Co1 N4 C1 139.1(3) .
O2 Co1 N4 C1 -40.9(3) 2_666
N4 Co1 N4 C1 -81(100) 2_666
N1 Co1 N4 C1 47.8(3) .
N1 Co1 N4 C1 -132.2(3) 2_666
O2 Co1 N4 C2 -50.1(3) .
O2 Co1 N4 C2 129.9(3) 2_666
N4 Co1 N4 C2 90(100) 2_666
N1 Co1 N4 C2 -141.4(3) .
N1 Co1 N4 C2 38.6(3) 2_666
O1 Co2 N1 N2 -175.0(3) .
O4 Co2 N1 N2 66.3(3) 1_655
N7 Co2 N1 N2 -64.2(3) 1_556
O1 Co2 N1 Co1 18.13(16) .
O4 Co2 N1 Co1 -100.54(15) 1_655
N7 Co2 N1 Co1 128.93(13) 1_556
O2 Co1 N1 N2 157.6(3) .
O2 Co1 N1 N2 -22.4(3) 2_666
N4 Co1 N1 N2 69.5(3) 2_666
N4 Co1 N1 N2 -110.5(3) .
N1 Co1 N1 N2 -66(100) 2_666
O2 Co1 N1 Co2 -35.40(14) .
O2 Co1 N1 Co2 144.60(14) 2_666
N4 Co1 N1 Co2 -123.48(14) 2_666
N4 Co1 N1 Co2 56.52(14) .
N1 Co1 N1 Co2 101(100) 2_666
C8 C9 C10 C11 -0.8(5) .
C14 C9 C10 C11 -179.9(3) .
Co2 N1 N2 N3 174(100) .
Co1 N1 N2 N3 -20(20) .
Co1 O2 C14 O1 -24.0(5) .
Co1 O2 C14 C9 157.4(2) .
Co2 O1 C14 O2 -19.4(5) .
Co2 O1 C14 C9 159.2(2) .
C8 C9 C14 O2 17.1(4) .
C10 C9 C14 O2 -163.8(3) .
C8 C9 C14 O1 -161.6(3) .
C10 C9 C14 O1 17.5(5) .
C2 N4 C1 N5 0.4(4) .
Co1 N4 C1 N5 173.0(2) .
C3 N5 C1 N4 -0.7(4) .
C4 N5 C1 N4 -175.4(3) .
Co2 O4 C15 O3 4.8(4) 1_455
Co2 O4 C15 C13 -175.2(2) 1_455
C8 C13 C15 O3 21.7(5) .
C12 C13 C15 O3 -155.2(3) .
C8 C13 C15 O4 -158.4(3) .
C12 C13 C15 O4 24.7(5) .
C6 N7 C7 N6 -0.3(4) .
Co2 N7 C7 N6 -171.9(2) 1_554
C5 N6 C7 N7 -0.2(4) .
C4 N6 C7 N7 177.8(3) .
C12 C13 C8 C9 0.6(5) .
C15 C13 C8 C9 -176.3(3) .
C10 C9 C8 C13 0.1(5) .
C14 C9 C8 C13 179.3(3) .
C8 C13 C12 C11 -0.7(5) .
C15 C13 C12 C11 176.2(3) .
C13 C12 C11 C10 0.0(6) .
C9 C10 C11 C12 0.7(6) .
C1 N5 C3 C2 0.8(4) .
C4 N5 C3 C2 175.5(3) .
N5 C3 C2 N4 -0.5(4) .
C1 N4 C2 C3 0.1(4) .
Co1 N4 C2 C3 -172.1(2) .
C1 N5 C4 N6 88.5(4) .
C3 N5 C4 N6 -85.1(4) .
C7 N6 C4 N5 91.1(4) .
C5 N6 C4 N5 -91.3(4) .
C7 N7 C6 C5 0.6(4) .
Co2 N7 C6 C5 172.9(2) 1_554
N7 C6 C5 N6 -0.8(4) .
C7 N6 C5 C6 0.6(4) .
C4 N6 C5 C6 -177.4(3) .
