#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:15:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179887 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/83/7018382.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_7018382
loop_
_publ_author_name
'Han, Li-Wei'
'Gong, Yun'
'Lin, Zu-Jin'
'Lü, Jian'
'Cao, Rong'
_publ_section_title
;
 Entangled coordination polymers with mixed N- and O-donor organic
 linkers: A case of module-matching priority.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4146
_journal_page_last               4152
_journal_paper_doi               10.1039/c2dt11899h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C36 H34 Co N6 O8'
_chemical_formula_weight         737.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                108.865(4)
_cell_angle_beta                 107.898(4)
_cell_angle_gamma                99.825(4)
_cell_formula_units_Z            2
_cell_length_a                   10.5853(5)
_cell_length_b                   12.8836(5)
_cell_length_c                   14.6733(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1719.05(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.826
_diffrn_measured_fraction_theta_max 0.826
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12388
_diffrn_reflns_theta_full        26.74
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.561
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             766
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0484
_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)+(0.0602P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1257
_reflns_number_gt                3879
_reflns_number_total             6055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11899h.txt
_cod_data_source_block           1010251
_cod_original_cell_volume        1719.05(13)
_cod_database_code               7018382
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 0.90634(5) 0.01938(4) 0.72152(3) 0.02685(16) Uani 1 1 d .
N1 N 0.9899(3) 0.1196(2) 1.6555(2) 0.0293(7) Uani 1 1 d .
N2 N 1.1020(3) 0.3469(2) 1.5246(2) 0.0308(7) Uani 1 1 d .
H2B H 1.0736 0.3182 1.4576 0.037 Uiso 1 1 calc R
N3 N 1.0465(3) 0.3682(2) 1.1794(2) 0.0402(8) Uani 1 1 d .
H3A H 1.0365 0.3338 1.2192 0.048 Uiso 1 1 calc R
N4 N 0.9585(3) 0.1460(2) 0.8725(2) 0.0327(7) Uani 1 1 d .
N5 N 0.5061(4) 0.0753(3) 0.6810(3) 0.0495(9) Uani 1 1 d .
N6 N 1.3508(7) 0.5273(6) 1.0389(6) 0.143(2) Uiso 1 1 d .
O1 O 1.2204(3) 0.5113(2) 1.6701(2) 0.0535(8) Uani 1 1 d .
O2 O 1.0935(4) 0.5422(2) 1.1739(2) 0.0696(10) Uani 1 1 d .
O3 O 1.0845(2) -0.0221(2) 0.77154(18) 0.0382(6) Uani 1 1 d .
O4 O 1.0442(2) -0.21192(19) 0.71781(18) 0.0384(6) Uani 1 1 d .
O5 O 0.7878(3) -0.1149(2) 0.7488(2) 0.0385(6) Uani 1 1 d .
O6 O 0.7801(2) -0.1358(2) 0.59250(18) 0.0375(6) Uani 1 1 d .
O7 O 0.7181(3) 0.0794(2) 0.67486(19) 0.0426(7) Uani 1 1 d .
O8 O 1.3287(9) 0.3364(8) 0.9648(7) 0.262(4) Uiso 1 1 d .
C1 C 1.0960(4) 0.2162(3) 1.7127(3) 0.0439(10) Uani 1 1 d .
H1A H 1.1435 0.2317 1.7828 0.053 Uiso 1 1 calc R
C2 C 1.1396(4) 0.2939(3) 1.6752(3) 0.0434(10) Uani 1 1 d .
H2A H 1.2125 0.3610 1.7195 0.052 Uiso 1 1 calc R
C3 C 1.0736(4) 0.2713(3) 1.5703(3) 0.0282(8) Uani 1 1 d .
C4 C 0.9708(4) 0.1666(3) 1.5080(3) 0.0332(9) Uani 1 1 d .
H4A H 0.9289 0.1447 1.4361 0.040 Uiso 1 1 calc R
C5 C 0.9318(4) 0.0961(3) 1.5533(3) 0.0318(9) Uani 1 1 d .
H5A H 0.8606 0.0276 1.5106 0.038 Uiso 1 1 calc R
C6 C 1.1705(4) 0.4621(3) 1.5752(3) 0.0324(9) Uani 1 1 d .
C7 C 1.1818(3) 0.5268(3) 1.5078(3) 0.0277(8) Uani 1 1 d .
C8 C 1.1231(4) 0.4762(3) 1.3998(3) 0.0307(8) Uani 1 1 d .
H8A H 1.0697 0.3994 1.3659 0.037 Uiso 1 1 calc R
C9 C 1.1425(4) 0.5381(3) 1.3412(3) 0.0295(8) Uani 1 1 d .
C10 C 1.2181(4) 0.6529(3) 1.3914(3) 0.0346(9) Uani 1 1 d .
H10A H 1.2293 0.6960 1.3528 0.041 Uiso 1 1 calc R
C11 C 1.2773(4) 0.7036(3) 1.4994(3) 0.0403(10) Uani 1 1 d .
H11A H 1.3301 0.7806 1.5332 0.048 Uiso 1 1 calc R
C12 C 1.2589(4) 0.6416(3) 1.5573(3) 0.0345(9) Uani 1 1 d .
H12A H 1.2984 0.6769 1.6299 0.041 Uiso 1 1 calc R
C13 C 1.0011(4) 0.1171(3) 0.9543(3) 0.0424(10) Uani 1 1 d .
H13A H 1.0117 0.0443 0.9419 0.051 Uiso 1 1 calc R
C14 C 1.0297(4) 0.1888(3) 1.0548(3) 0.0427(10) Uani 1 1 d .
H14A H 1.0582 0.1642 1.1087 0.051 Uiso 1 1 calc R
C15 C 1.0162(4) 0.2977(3) 1.0757(3) 0.0334(9) Uani 1 1 d .
C16 C 0.9738(4) 0.3291(3) 0.9923(3) 0.0423(10) Uani 1 1 d .
H16A H 0.9635 0.4018 1.0027 0.051 Uiso 1 1 calc R
C17 C 0.9469(4) 0.2514(3) 0.8937(3) 0.0386(10) Uani 1 1 d .
H17A H 0.9190 0.2741 0.8385 0.046 Uiso 1 1 calc R
C18 C 1.0898(4) 0.4846(3) 1.2244(3) 0.0387(10) Uani 1 1 d .
C19 C 0.7454(4) -0.1746(3) 0.6536(3) 0.0352(9) Uani 1 1 d .
C20 C 0.6525(4) -0.2957(3) 0.6104(3) 0.0378(9) Uani 1 1 d .
C21 C 0.5973(4) -0.3599(3) 0.5058(3) 0.0439(10) Uani 1 1 d .
H21A H 0.6149 -0.3280 0.4608 0.053 Uiso 1 1 calc R
C22 C 0.5109(4) -0.4783(3) 0.4636(3) 0.0374(9) Uani 1 1 d .
C23 C 0.4559(4) -0.5454(3) 0.3578(3) 0.0490(11) Uani 1 1 d .
H23A H 0.4731 -0.5151 0.3117 0.059 Uiso 1 1 calc R
C24 C 0.3754(4) -0.6574(3) 0.3208(3) 0.0471(11) Uani 1 1 d .
H24A H 0.3390 -0.7027 0.2495 0.057 Uiso 1 1 calc R
C25 C 1.1172(4) -0.1113(3) 0.7751(3) 0.0269(8) Uani 1 1 d .
C26 C 1.2590(3) -0.0885(3) 0.8554(3) 0.0279(8) Uani 1 1 d .
C27 C 1.3335(4) 0.0203(3) 0.9283(3) 0.0328(9) Uani 1 1 d .
H27A H 1.2938 0.0795 0.9295 0.039 Uiso 1 1 calc R
C28 C 1.4702(4) 0.0456(3) 1.0024(3) 0.0329(9) Uani 1 1 d .
C29 C 1.5498(4) 0.1575(3) 1.0780(3) 0.0421(10) Uani 1 1 d .
H29A H 1.5113 0.2177 1.0811 0.050 Uiso 1 1 calc R
C30 C 1.6813(4) 0.1791(3) 1.1462(3) 0.0380(9) Uani 1 1 d .
H30A H 1.7323 0.2538 1.1942 0.046 Uiso 1 1 calc R
C31 C 0.4055(5) 0.0452(5) 0.7231(4) 0.0871(18) Uani 1 1 d .
H31A H 0.4432 0.0130 0.7720 0.131 Uiso 1 1 calc R
H31B H 0.3221 -0.0102 0.6672 0.131 Uiso 1 1 calc R
H31C H 0.3841 0.1129 0.7579 0.131 Uiso 1 1 calc R
C32 C 0.4691(5) 0.1247(5) 0.6058(4) 0.0862(17) Uani 1 1 d .
H32A H 0.5448 0.1403 0.5843 0.129 Uiso 1 1 calc R
H32B H 0.4499 0.1951 0.6364 0.129 Uiso 1 1 calc R
H32C H 0.3879 0.0718 0.5461 0.129 Uiso 1 1 calc R
C33 C 0.6274(5) 0.0574(3) 0.7084(3) 0.0495(11) Uani 1 1 d .
H33A H 0.6474 0.0253 0.7575 0.059 Uiso 1 1 calc R
C34 C 1.2917(10) 0.5389(8) 0.9422(8) 0.210(4) Uiso 1 1 d .
H34A H 1.2577 0.4648 0.8853 0.315 Uiso 1 1 calc R
H34B H 1.3616 0.5890 0.9339 0.315 Uiso 1 1 calc R
H34C H 1.2162 0.5709 0.9426 0.315 Uiso 1 1 calc R
C35 C 1.4087(11) 0.6269(9) 1.1415(8) 0.225(5) Uiso 1 1 d .
H35A H 1.4050 0.6961 1.1306 0.338 Uiso 1 1 calc R
H35B H 1.5035 0.6328 1.1786 0.338 Uiso 1 1 calc R
H35C H 1.3549 0.6162 1.1816 0.338 Uiso 1 1 calc R
C36 C 1.3524(11) 0.4273(11) 1.0524(10) 0.217(5) Uiso 1 1 d .
H36A H 1.3685 0.4225 1.1167 0.260 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'
O O 0.0106 0.0060 '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
O3 Co1 N1 92.45(11) . 1_554
O3 Co1 O6 100.39(9) . .
N1 Co1 O6 103.85(10) 1_554 .
O3 Co1 N4 91.24(11) . .
N1 Co1 N4 100.09(11) 1_554 .
O6 Co1 N4 152.80(11) . .
O3 Co1 O5 92.25(10) . .
N1 Co1 O5 165.26(10) 1_554 .
O6 Co1 O5 61.54(9) . .
N4 Co1 O5 93.77(10) . .
O3 Co1 O7 175.61(10) . .
N1 Co1 O7 85.81(10) 1_554 .
O6 Co1 O7 83.95(9) . .
N4 Co1 O7 85.10(11) . .
O5 Co1 O7 90.43(10) . .
O3 Co1 C19 96.64(10) . .
N1 Co1 C19 135.02(13) 1_554 .
O6 Co1 C19 31.18(11) . .
N4 Co1 C19 123.53(13) . .
O5 Co1 C19 30.37(10) . .
O7 Co1 C19 87.42(11) . .
C1 N1 C5 115.7(3) . .
C1 N1 Co1 122.6(2) . 1_556
C5 N1 Co1 121.5(2) . 1_556
C6 N2 C3 126.8(3) . .
C18 N3 C15 127.5(3) . .
C17 N4 C13 116.3(3) . .
C17 N4 Co1 125.6(2) . .
C13 N4 Co1 118.0(2) . .
C33 N5 C32 119.7(4) . .
C33 N5 C31 122.2(4) . .
C32 N5 C31 118.1(4) . .
C36 N6 C34 127.0(9) . .
C36 N6 C35 110.6(9) . .
C34 N6 C35 122.2(8) . .
C25 O3 Co1 136.9(2) . .
C19 O5 Co1 87.3(2) . .
C19 O6 Co1 89.6(2) . .
C33 O7 Co1 117.9(3) . .
N1 C1 C2 124.4(3) . .
C1 C2 C3 119.0(3) . .
C4 C3 C2 117.1(3) . .
C4 C3 N2 118.5(3) . .
C2 C3 N2 124.4(3) . .
C5 C4 C3 119.3(3) . .
N1 C5 C4 124.1(3) . .
O1 C6 N2 122.4(3) . .
O1 C6 C7 120.8(3) . .
N2 C6 C7 116.8(3) . .
C8 C7 C12 119.0(3) . .
C8 C7 C6 123.3(3) . .
C12 C7 C6 117.7(3) . .
C9 C8 C7 121.1(3) . .
C10 C9 C8 119.4(3) . .
C10 C9 C18 117.7(3) . .
C8 C9 C18 122.8(3) . .
C9 C10 C11 119.7(3) . .
C12 C11 C10 120.7(3) . .
C11 C12 C7 120.1(3) . .
N4 C13 C14 123.6(3) . .
C13 C14 C15 119.6(3) . .
C14 C15 C16 117.4(3) . .
C14 C15 N3 117.8(3) . .
C16 C15 N3 124.7(3) . .
C17 C16 C15 119.1(3) . .
N4 C17 C16 124.0(3) . .
O2 C18 N3 122.1(3) . .
O2 C18 C9 121.7(3) . .
N3 C18 C9 116.1(3) . .
O5 C19 O6 121.5(3) . .
O5 C19 C20 119.0(4) . .
O6 C19 C20 119.5(4) . .
O5 C19 Co1 62.33(18) . .
O6 C19 Co1 59.20(18) . .
C20 C19 Co1 177.0(3) . .
C21 C20 C24 120.3(4) . 2_646
C21 C20 C19 120.1(4) . .
C24 C20 C19 119.7(4) 2_646 .
C20 C21 C22 120.4(4) . .
C23 C22 C22 122.0(5) . 2_646
C23 C22 C21 121.2(4) . .
C22 C22 C21 116.8(4) 2_646 .
C24 C23 C22 119.5(4) . .
C23 C24 C20 120.9(4) . 2_646
O4 C25 O3 125.6(3) . .
O4 C25 C26 119.5(3) . .
O3 C25 C26 114.9(3) . .
C27 C26 C30 119.2(3) . 2_857
C27 C26 C25 120.5(3) . .
C30 C26 C25 120.2(3) 2_857 .
C26 C27 C28 121.9(3) . .
C29 C28 C27 122.9(3) . .
C29 C28 C28 118.9(4) . 2_857
C27 C28 C28 118.1(4) . 2_857
C30 C29 C28 121.4(3) . .
C29 C30 C26 120.4(3) . 2_857
O7 C33 N5 125.9(4) . .
O8 C36 N6 114.4(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.032(2) .
Co1 N1 2.082(3) 1_554
Co1 O6 2.110(2) .
Co1 N4 2.116(3) .
Co1 O5 2.178(2) .
Co1 O7 2.251(3) .
Co1 C19 2.456(4) .
N1 C1 1.336(4) .
N1 C5 1.339(4) .
N1 Co1 2.082(3) 1_556
N2 C6 1.367(4) .
N2 C3 1.391(4) .
N3 C18 1.354(4) .
N3 C15 1.396(4) .
N4 C17 1.328(4) .
N4 C13 1.339(4) .
N5 C33 1.306(5) .
N5 C32 1.432(5) .
N5 C31 1.443(5) .
N6 C36 1.367(11) .
N6 C34 1.433(10) .
N6 C35 1.484(10) .
O1 C6 1.218(4) .
O2 C18 1.210(4) .
O3 C25 1.267(4) .
O4 C25 1.240(4) .
O5 C19 1.243(4) .
O6 C19 1.272(4) .
O7 C33 1.237(4) .
O8 C36 1.347(12) .
C1 C2 1.369(5) .
C2 C3 1.387(5) .
C3 C4 1.390(5) .
C4 C5 1.367(4) .
C6 C7 1.502(5) .
C7 C8 1.383(4) .
C7 C12 1.383(5) .
C8 C9 1.382(4) .
C9 C10 1.378(5) .
C9 C18 1.498(5) .
C10 C11 1.382(5) .
C11 C12 1.373(5) .
C13 C14 1.367(5) .
C14 C15 1.378(5) .
C15 C16 1.382(5) .
C16 C17 1.374(5) .
C19 C20 1.502(5) .
C20 C21 1.358(5) .
C20 C24 1.410(5) 2_646
C21 C22 1.454(5) .
C22 C23 1.380(5) .
C22 C22 1.412(7) 2_646
C23 C24 1.375(5) .
C24 C20 1.410(5) 2_646
C25 C26 1.506(5) .
C26 C27 1.365(4) .
C26 C30 1.417(5) 2_857
C27 C28 1.423(5) .
C28 C29 1.413(5) .
C28 C28 1.417(6) 2_857
C29 C30 1.360(5) .
C30 C26 1.417(5) 2_857
