#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:34:15 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179536 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/05/4500538.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_4500538
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 H24 Co3 N14 O8'
_chemical_formula_weight         885.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.78(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.034(3)
_cell_length_b                   17.990(4)
_cell_length_c                   13.818(3)
_cell_measurement_reflns_used    14370
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      3.0
_cell_volume                     3658.5(14)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  SCX-MINI
_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  0.0961
_diffrn_reflns_av_sigmaI/netI    0.0834
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18423
_diffrn_reflns_theta_full        27.36
_diffrn_reflns_theta_max         27.36
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.413
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0722
_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)+(0.0180P)²+7.3132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                2866
_reflns_number_total             4104
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1016615_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        3658.6(13)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4500538
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
N7 N 0.4418(2) 0.15253(19) 0.5236(2) 0.0316(9) Uani 1 1 d .
C13 C 0.4033(4) 0.2225(3) 0.5234(4) 0.0544(15) Uani 1 1 d .
H13A H 0.4075 0.2596 0.4777 0.065 Uiso 1 1 calc R
C14 C 0.4179(3) 0.1178(2) 0.5985(3) 0.0338(11) Uani 1 1 d .
H14A H 0.4331 0.0688 0.6159 0.041 Uiso 1 1 calc R
C12 C 0.3587(4) 0.2296(3) 0.5988(4) 0.0589(15) Uani 1 1 d .
H12A H 0.3280 0.2713 0.6146 0.071 Uiso 1 1 calc R
N6 N 0.3685(2) 0.1621(2) 0.6473(3) 0.0391(10) Uani 1 1 d .
O4 O -0.12762(18) 0.57193(15) 0.96703(18) 0.0300(7) Uani 1 1 d .
O2 O -0.10763(18) 0.43347(14) 0.67161(18) 0.0277(7) Uani 1 1 d .
N3 N 0.1369(6) 0.2004(4) 1.0283(5) 0.166(3) Uani 1 1 d .
Co1 Co 0.02224(4) 0.38874(3) 0.92394(4) 0.02238(15) Uani 1 1 d .
Co2 Co 0.0000 0.26399(4) 0.7500 0.0222(2) Uani 1 2 d S
O3 O -0.04722(17) 0.48937(14) 0.89773(18) 0.0271(7) Uani 1 1 d .
O1 O -0.08177(16) 0.34873(14) 0.79545(17) 0.0221(6) Uani 1 1 d .
C8 C -0.1218(3) 0.5158(2) 0.9138(3) 0.0213(9) Uani 1 1 d .
C1 C -0.1248(2) 0.4042(2) 0.7474(3) 0.0213(9) Uani 1 1 d .
C7 C -0.2092(3) 0.4791(2) 0.8619(3) 0.0232(9) Uani 1 1 d .
C2 C -0.2102(2) 0.4292(2) 0.7827(3) 0.0202(9) Uani 1 1 d .
N5 N 0.2344(3) 0.1435(2) 0.7162(3) 0.0402(10) Uani 1 1 d .
N4 N 0.0959(2) 0.18368(18) 0.7235(2) 0.0336(9) Uani 1 1 d .
C9 C 0.1846(3) 0.1934(2) 0.7573(3) 0.0370(11) Uani 1 1 d .
H9A H 0.2095 0.2295 0.8030 0.044 Uiso 1 1 calc R
C3 C -0.2934(3) 0.3994(2) 0.7326(3) 0.0371(11) Uani 1 1 d .
H3A H -0.2945 0.3672 0.6797 0.045 Uiso 1 1 calc R
C6 C -0.2918(3) 0.4978(2) 0.8891(3) 0.0373(11) Uani 1 1 d .
H6A H -0.2919 0.5318 0.9398 0.045 Uiso 1 1 calc R
C5 C -0.3727(3) 0.4661(3) 0.8410(4) 0.0495(14) Uani 1 1 d .
H5A H -0.4264 0.4769 0.8616 0.059 Uiso 1 1 calc R
C4 C -0.3738(3) 0.4177(3) 0.7615(4) 0.0509(14) Uani 1 1 d .
H4A H -0.4285 0.3977 0.7279 0.061 Uiso 1 1 calc R
C15 C 0.3335(3) 0.1398(3) 0.7348(3) 0.0525(14) Uani 1 1 d .
H15A H 0.3529 0.0894 0.7532 0.063 Uiso 1 1 calc R
H15B H 0.3586 0.1722 0.7897 0.063 Uiso 1 1 calc R
C11 C 0.1736(4) 0.1001(3) 0.6530(4) 0.0530(14) Uani 1 1 d .
H11A H 0.1874 0.0612 0.6144 0.064 Uiso 1 1 calc R
C10 C 0.0892(4) 0.1250(2) 0.6577(3) 0.0456(13) Uani 1 1 d .
H10A H 0.0350 0.1055 0.6220 0.055 Uiso 1 1 calc R
N1 N 0.0725(2) 0.28069(19) 0.9013(2) 0.0306(8) Uani 1 1 d .
N2 N 0.1057(3) 0.2398(3) 0.9658(3) 0.0648(13) Uani 1 1 d .
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
C14 N7 C13 104.5(3) . .
C14 N7 Co1 128.3(3) . 8
C13 N7 Co1 127.2(3) . 8
C12 C13 N7 110.9(4) . .
C12 C13 H13A 124.6 . .
N7 C13 H13A 124.6 . .
N7 C14 N6 112.1(4) . .
N7 C14 H14A 123.9 . .
N6 C14 H14A 123.9 . .
C13 C12 N6 105.7(4) . .
C13 C12 H12A 127.2 . .
N6 C12 H12A 127.2 . .
C14 N6 C12 106.8(3) . .
C14 N6 C15 124.9(4) . .
C12 N6 C15 128.3(4) . .
C8 O4 Co1 124.2(2) . 5_567
C1 O2 Co1 127.1(3) . 2_556
O4 Co1 O3 96.38(10) 5_567 .
O4 Co1 N1 100.16(12) 5_567 .
O3 Co1 N1 161.18(11) . .
O4 Co1 N7 95.69(12) 5_567 8_456
O3 Co1 N7 94.82(12) . 8_456
N1 Co1 N7 92.41(13) . 8_456
O4 Co1 O2 81.77(10) 5_567 2_556
O3 Co1 O2 84.84(10) . 2_556
N1 Co1 O2 88.70(12) . 2_556
N7 Co1 O2 177.38(12) 8_456 2_556
O4 Co1 O1 174.02(10) 5_567 .
O3 Co1 O1 84.09(10) . .
N1 Co1 O1 78.52(11) . .
N7 Co1 O1 90.21(11) 8_456 .
O2 Co1 O1 92.34(9) 2_556 .
N4 Co2 N4 94.32(19) 2_556 .
N4 Co2 O1 89.03(11) 2_556 .
N4 Co2 O1 171.61(12) . .
N4 Co2 O1 171.61(12) 2_556 2_556
N4 Co2 O1 89.03(11) . 2_556
O1 Co2 O1 88.70(13) . 2_556
N4 Co2 N1 98.80(13) 2_556 .
N4 Co2 N1 92.01(13) . .
O1 Co2 N1 79.86(11) . .
O1 Co2 N1 88.75(11) 2_556 .
N4 Co2 N1 92.01(13) 2_556 2_556
N4 Co2 N1 98.80(13) . 2_556
O1 Co2 N1 88.75(11) . 2_556
O1 Co2 N1 79.86(11) 2_556 2_556
N1 Co2 N1 164.10(18) . 2_556
C8 O3 Co1 136.0(2) . .
C1 O1 Co2 131.1(2) . .
C1 O1 Co1 110.7(2) . .
Co2 O1 Co1 96.46(10) . .
O4 C8 O3 124.5(4) . .
O4 C8 C7 117.9(3) . .
O3 C8 C7 117.6(3) . .
O2 C1 O1 126.1(3) . .
O2 C1 C2 118.4(3) . .
O1 C1 C2 115.2(3) . .
C6 C7 C2 119.2(4) . .
C6 C7 C8 119.7(4) . .
C2 C7 C8 121.0(3) . .
C3 C2 C7 119.5(3) . .
C3 C2 C1 116.8(3) . .
C7 C2 C1 123.7(3) . .
C9 N5 C11 106.7(4) . .
C9 N5 C15 125.7(4) . .
C11 N5 C15 127.6(4) . .
C9 N4 C10 105.3(4) . .
C9 N4 Co2 121.1(3) . .
C10 N4 Co2 132.2(3) . .
N4 C9 N5 111.3(4) . .
N4 C9 H9A 124.3 . .
N5 C9 H9A 124.3 . .
C4 C3 C2 120.5(4) . .
C4 C3 H3A 119.8 . .
C2 C3 H3A 119.8 . .
C5 C6 C7 120.5(4) . .
C5 C6 H6A 119.7 . .
C7 C6 H6A 119.7 . .
C6 C5 C4 120.1(4) . .
C6 C5 H5A 119.9 . .
C4 C5 H5A 119.9 . .
C3 C4 C5 120.1(4) . .
C3 C4 H4A 119.9 . .
C5 C4 H4A 119.9 . .
N5 C15 N6 111.5(4) . .
N5 C15 H15A 109.3 . .
N6 C15 H15A 109.3 . .
N5 C15 H15B 109.3 . .
N6 C15 H15B 109.3 . .
H15A C15 H15B 108.0 . .
C10 C11 N5 106.9(4) . .
C10 C11 H11A 126.6 . .
N5 C11 H11A 126.6 . .
C11 C10 N4 109.8(5) . .
C11 C10 H10A 125.1 . .
N4 C10 H10A 125.1 . .
N2 N1 Co1 124.3(3) . .
N2 N1 Co2 133.6(3) . .
Co1 N1 Co2 98.28(13) . .
N3 N2 N1 179.3(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N7 C14 1.321(5) .
N7 C13 1.385(5) .
N7 Co1 2.142(3) 8
C13 C12 1.355(6) .
C13 H13A 0.9300 .
C14 N6 1.358(5) .
C14 H14A 0.9300 .
C12 N6 1.381(5) .
C12 H12A 0.9300 .
N6 C15 1.470(5) .
O4 C8 1.263(4) .
O4 Co1 2.075(3) 5_567
O2 C1 1.245(4) .
O2 Co1 2.175(3) 2_556
N3 N2 1.142(6) .
Co1 O4 2.075(3) 5_567
Co1 O3 2.084(3) .
Co1 N1 2.132(3) .
Co1 N7 2.142(3) 8_456
Co1 O2 2.175(3) 2_556
Co1 O1 2.232(3) .
Co2 N4 2.125(3) 2_556
Co2 N4 2.125(3) .
Co2 O1 2.132(2) .
Co2 O1 2.132(3) 2_556
Co2 N1 2.172(3) .
Co2 N1 2.172(3) 2_556
O3 C8 1.278(4) .
O1 C1 1.296(4) .
C8 C7 1.514(5) .
C1 C2 1.532(5) .
C7 C6 1.410(5) .
C7 C2 1.413(5) .
C2 C3 1.406(5) .
N5 C9 1.364(5) .
N5 C11 1.372(6) .
N5 C15 1.460(5) .
N4 C9 1.332(5) .
N4 C10 1.384(5) .
C9 H9A 0.9300 .
C3 C4 1.387(6) .
C3 H3A 0.9300 .
C6 C5 1.385(6) .
C6 H6A 0.9300 .
C5 C4 1.400(6) .
C5 H5A 0.9300 .
C4 H4A 0.9300 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C11 C10 1.359(6) .
C11 H11A 0.9300 .
C10 H10A 0.9300 .
N1 N2 1.184(5) .
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
C14 N7 C13 C12 1.3(6) .
Co1 N7 C13 C12 -178.5(4) 8
C13 N7 C14 N6 -1.5(5) .
Co1 N7 C14 N6 178.3(3) 8
N7 C13 C12 N6 -0.6(6) .
N7 C14 N6 C12 1.2(5) .
N7 C14 N6 C15 -178.8(4) .
C13 C12 N6 C14 -0.3(6) .
C13 C12 N6 C15 179.7(5) .
O4 Co1 O3 C8 -109.8(3) 5_567
N1 Co1 O3 C8 98.7(5) .
N7 Co1 O3 C8 -13.5(4) 8_456
O2 Co1 O3 C8 169.1(3) 2_556
O1 Co1 O3 C8 76.2(3) .
N4 Co2 O1 C1 -116.7(3) 2_556
N4 Co2 O1 C1 129.6(8) .
O1 Co2 O1 C1 55.2(3) 2_556
N1 Co2 O1 C1 144.2(3) .
N1 Co2 O1 C1 -24.6(3) 2_556
N4 Co2 O1 Co1 118.48(12) 2_556
N4 Co2 O1 Co1 4.8(8) .
O1 Co2 O1 Co1 -69.60(8) 2_556
N1 Co2 O1 Co1 19.36(11) .
N1 Co2 O1 Co1 -149.49(11) 2_556
O4 Co1 O1 C1 -80.5(10) 5_567
O3 Co1 O1 C1 14.3(2) .
N1 Co1 O1 C1 -158.4(2) .
N7 Co1 O1 C1 109.2(2) 8_456
O2 Co1 O1 C1 -70.2(2) 2_556
O4 Co1 O1 Co2 58.1(10) 5_567
O3 Co1 O1 Co2 152.92(11) .
N1 Co1 O1 Co2 -19.84(11) .
N7 Co1 O1 Co2 -112.25(12) 8_456
O2 Co1 O1 Co2 68.36(10) 2_556
Co1 O4 C8 O3 -22.1(5) 5_567
Co1 O4 C8 C7 160.7(2) 5_567
Co1 O3 C8 O4 119.1(4) .
Co1 O3 C8 C7 -63.7(4) .
Co1 O2 C1 O1 14.4(5) 2_556
Co1 O2 C1 C2 -158.4(2) 2_556
Co2 O1 C1 O2 -22.3(5) .
Co1 O1 C1 O2 97.0(4) .
Co2 O1 C1 C2 150.8(2) .
Co1 O1 C1 C2 -89.9(3) .
O4 C8 C7 C6 -13.0(5) .
O3 C8 C7 C6 169.6(4) .
O4 C8 C7 C2 163.7(3) .
O3 C8 C7 C2 -13.7(5) .
C6 C7 C2 C3 0.2(6) .
C8 C7 C2 C3 -176.5(4) .
C6 C7 C2 C1 -179.3(4) .
C8 C7 C2 C1 4.0(6) .
O2 C1 C2 C3 78.9(5) .
O1 C1 C2 C3 -94.8(4) .
O2 C1 C2 C7 -101.6(4) .
O1 C1 C2 C7 84.8(4) .
N4 Co2 N4 C9 -140.2(4) 2_556
O1 Co2 N4 C9 -26.8(10) .
O1 Co2 N4 C9 47.5(3) 2_556
N1 Co2 N4 C9 -41.2(3) .
N1 Co2 N4 C9 127.1(3) 2_556
N4 Co2 N4 C10 55.6(3) 2_556
O1 Co2 N4 C10 169.0(6) .
O1 Co2 N4 C10 -116.7(4) 2_556
N1 Co2 N4 C10 154.6(4) .
N1 Co2 N4 C10 -37.1(4) 2_556
C10 N4 C9 N5 -0.2(5) .
Co2 N4 C9 N5 -168.1(2) .
C11 N5 C9 N4 0.1(5) .
C15 N5 C9 N4 178.3(4) .
C7 C2 C3 C4 -1.1(6) .
C1 C2 C3 C4 178.4(4) .
C2 C7 C6 C5 1.9(6) .
C8 C7 C6 C5 178.6(4) .
C7 C6 C5 C4 -3.1(7) .
C2 C3 C4 C5 0.0(7) .
C6 C5 C4 C3 2.1(8) .
C9 N5 C15 N6 -110.8(5) .
C11 N5 C15 N6 67.1(6) .
C14 N6 C15 N5 -119.1(5) .
C12 N6 C15 N5 60.9(7) .
C9 N5 C11 C10 0.0(5) .
C15 N5 C11 C10 -178.1(4) .
N5 C11 C10 N4 -0.1(5) .
C9 N4 C10 C11 0.2(5) .
Co2 N4 C10 C11 166.2(3) .
O4 Co1 N1 N2 44.9(4) 5_567
O3 Co1 N1 N2 -163.9(4) .
N7 Co1 N1 N2 -51.3(4) 8_456
O2 Co1 N1 N2 126.3(4) 2_556
O1 Co1 N1 N2 -141.1(4) .
O4 Co1 N1 Co2 -154.52(12) 5_567
O3 Co1 N1 Co2 -3.3(4) .
N7 Co1 N1 Co2 109.26(14) 8_456
O2 Co1 N1 Co2 -73.12(12) 2_556
O1 Co1 N1 Co2 19.54(11) .
N4 Co2 N1 N2 49.9(5) 2_556
N4 Co2 N1 N2 -44.8(5) .
O1 Co2 N1 N2 137.3(5) .
O1 Co2 N1 N2 -133.8(5) 2_556
N1 Co2 N1 N2 -177.8(5) 2_556
N4 Co2 N1 Co1 -107.82(14) 2_556
N4 Co2 N1 Co1 157.49(14) .
O1 Co2 N1 Co1 -20.40(11) .
O1 Co2 N1 Co1 68.51(13) 2_556
N1 Co2 N1 Co1 24.49(10) 2_556
Co1 N1 N2 N3 65(57) .
Co2 N1 N2 N3 -88(57) .
