#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:15:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179887 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/83/7018380.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_7018380
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_moiety         'C34 H34 N6 O8 Co'
_chemical_formula_sum            'C36 H34 Co N6 O8'
_chemical_formula_weight         737.63
_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                 95.937(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.162(2)
_cell_length_b                   20.532(2)
_cell_length_c                   16.1364(15)
_cell_measurement_temperature    298(2)
_cell_volume                     7303.2(12)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18983
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.263
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.0808
_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)+(0.1720P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2389
_refine_ls_wR_factor_ref         0.2795
_reflns_number_gt                3366
_reflns_number_total             6439
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11899h.txt
_cod_data_source_block           complex1
_cod_original_cell_volume        7303.3(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7018380
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
Co1 Co 0.21323(4) 1.01443(4) 0.75473(5) 0.0504(3) Uani 1 1 d .
N1 N 0.1893(2) 0.9232(3) 0.7039(3) 0.0579(14) Uani 1 1 d .
N2 N 0.1677(3) 0.7381(3) 0.5990(4) 0.0777(18) Uani 1 1 d .
H2 H 0.1988 0.7257 0.5755 0.093 Uiso 1 1 calc R
N3 N 0.3052(2) 0.9912(3) 0.7867(3) 0.0542(13) Uani 1 1 d .
N4 N 0.4800(3) 0.9419(3) 0.8901(4) 0.0753(17) Uani 1 1 d .
H4 H 0.4838 0.9016 0.9046 0.090 Uiso 1 1 calc R
N5 N 0.1234(4) 0.7728(6) 0.3141(7) 0.132(3) Uani 1 1 d .
N6 N 0.4629(10) 0.7191(13) 0.0149(17) 0.156(10) Uani 0.50 1 d P
O1 O 0.1186(2) 1.0321(3) 0.7820(3) 0.0720(13) Uani 1 1 d .
O2 O 0.1885(2) 0.9951(3) 0.8738(3) 0.0737(14) Uani 1 1 d .
O3 O 0.2314(2) 1.1181(2) 0.7474(3) 0.0658(12) Uani 1 1 d .
O4 O 0.2239(2) 1.0569(2) 0.6377(3) 0.0685(13) Uani 1 1 d .
O5 O 0.0758(3) 0.7034(4) 0.6326(5) 0.136(3) Uani 1 1 d .
O6 O 0.0315(2) 0.4648(3) 0.3826(4) 0.0956(19) Uani 1 1 d .
O7 O 0.1971(3) 0.7748(4) 0.4257(4) 0.117(2) Uani 1 1 d .
O8 O 0.4627(6) 0.8023(5) -0.0678(9) 0.090(4) Uani 0.50 1 d P
C1 C 0.1342(3) 1.0125(4) 0.8538(4) 0.0634(18) Uani 1 1 d .
C2 C 0.0743(3) 0.9889(4) 1.0625(5) 0.078(2) Uani 1 1 d .
H2A H 0.0893 0.9820 1.1178 0.094 Uiso 1 1 calc R
C3 C 0.1131(3) 0.9940(4) 1.0029(5) 0.075(2) Uani 1 1 d .
H3 H 0.1546 0.9892 1.0172 0.090 Uiso 1 1 calc R
C4 C 0.0904(3) 1.0068(4) 0.9187(4) 0.0660(19) Uani 1 1 d .
C5 C 0.0307(3) 1.0132(4) 0.8965(5) 0.074(2) Uani 1 1 d .
H5 H 0.0166 1.0221 0.8414 0.089 Uiso 1 1 calc R
C6 C -0.0123(3) 1.0060(4) 0.9593(4) 0.0656(19) Uani 1 1 d .
C7 C 0.2312(3) 1.1119(3) 0.6694(4) 0.0575(16) Uani 1 1 d .
C8 C 0.2665(3) 1.2822(3) 0.6072(4) 0.0684(19) Uani 1 1 d .
H8 H 0.2783 1.3212 0.6333 0.082 Uiso 1 1 calc R
C9 C 0.2577(3) 1.2294(3) 0.6546(4) 0.0652(18) Uani 1 1 d .
H9 H 0.2629 1.2326 0.7124 0.078 Uiso 1 1 calc R
C10 C 0.2408(3) 1.1698(3) 0.6163(4) 0.0556(16) Uani 1 1 d .
C11 C 0.2336(3) 1.1652(3) 0.5322(4) 0.0583(16) Uani 1 1 d .
H11 H 0.2231 1.1253 0.5073 0.070 Uiso 1 1 calc R
C12 C 0.2419(3) 1.2202(3) 0.4814(4) 0.0561(16) Uani 1 1 d .
C13 C 0.1219(4) 0.6945(4) 0.5966(5) 0.083(2) Uani 1 1 d .
C14 C 0.0298(3) 0.5211(4) 0.4067(5) 0.0673(19) Uani 1 1 d .
C15 C 0.1311(3) 0.6330(4) 0.5479(5) 0.0702(19) Uani 1 1 d .
C16 C 0.0795(3) 0.6066(4) 0.5029(5) 0.076(2) Uani 1 1 d .
H16 H 0.0421 0.6267 0.5051 0.091 Uiso 1 1 calc R
C17 C 0.0832(3) 0.5519(4) 0.4562(4) 0.0624(18) Uani 1 1 d .
C18 C 0.1375(3) 0.5203(4) 0.4572(4) 0.0652(18) Uani 1 1 d .
H18 H 0.1403 0.4821 0.4268 0.078 Uiso 1 1 calc R
C19 C 0.1890(3) 0.5458(4) 0.5044(5) 0.073(2) Uani 1 1 d .
H19 H 0.2258 0.5238 0.5067 0.088 Uiso 1 1 calc R
C20 C 0.1850(3) 0.6035(4) 0.5472(5) 0.071(2) Uani 1 1 d .
H20 H 0.2195 0.6218 0.5755 0.085 Uiso 1 1 calc R
C21 C 0.1440(3) 0.8859(4) 0.7198(5) 0.0696(19) Uani 1 1 d .
H21 H 0.1171 0.9019 0.7554 0.083 Uiso 1 1 calc R
C22 C 0.1339(3) 0.8245(4) 0.6871(5) 0.076(2) Uani 1 1 d .
H22 H 0.1013 0.7999 0.7014 0.091 Uiso 1 1 calc R
C23 C 0.1721(3) 0.7998(4) 0.6334(4) 0.0628(18) Uani 1 1 d .
C24 C 0.2169(4) 0.8401(4) 0.6142(5) 0.078(2) Uani 1 1 d .
H24 H 0.2430 0.8265 0.5760 0.093 Uiso 1 1 calc R
C25 C 0.2244(3) 0.8996(4) 0.6493(4) 0.074(2) Uani 1 1 d .
H25 H 0.2559 0.9256 0.6343 0.089 Uiso 1 1 calc R
C26 C 0.3183(3) 0.9373(4) 0.8300(5) 0.075(2) Uani 1 1 d .
H26 H 0.2865 0.9096 0.8391 0.089 Uiso 1 1 calc R
C27 C 0.3752(3) 0.9197(4) 0.8622(5) 0.078(2) Uani 1 1 d .
H27 H 0.3815 0.8804 0.8905 0.093 Uiso 1 1 calc R
C28 C 0.4230(3) 0.9604(3) 0.8524(4) 0.0584(17) Uani 1 1 d .
C29 C 0.4111(3) 1.0149(4) 0.8063(5) 0.0655(18) Uani 1 1 d .
H29 H 0.4424 1.0427 0.7955 0.079 Uiso 1 1 calc R
C30 C 0.3517(3) 1.0289(3) 0.7754(4) 0.0615(18) Uani 1 1 d .
H30 H 0.3443 1.0670 0.7450 0.074 Uiso 1 1 calc R
C31 C 0.1654(5) 0.7981(6) 0.3689(8) 0.119(4) Uani 1 1 d .
H31 H 0.1714 0.8425 0.3619 0.143 Uiso 1 1 calc R
C32 C 0.1137(7) 0.7002(8) 0.3135(10) 0.190(6) Uani 1 1 d .
H32A H 0.1343 0.6816 0.3632 0.284 Uiso 1 1 calc R
H32B H 0.1294 0.6816 0.2656 0.284 Uiso 1 1 calc R
H32C H 0.0711 0.6910 0.3115 0.284 Uiso 1 1 calc R
C33 C 0.0933(6) 0.8051(8) 0.2411(9) 0.177(6) Uani 1 1 d .
H33A H 0.0564 0.7825 0.2228 0.265 Uiso 1 1 calc R
H33B H 0.1195 0.8050 0.1973 0.265 Uiso 1 1 calc R
H33C H 0.0841 0.8492 0.2549 0.265 Uiso 1 1 calc R
C34 C 0.4450(10) 0.7758(15) -0.014(2) 0.146(11) Uani 0.50 1 d P
H34 H 0.4151 0.7966 0.0129 0.175 Uiso 0.50 1 calc PR
C35 C 0.4425(9) 0.6836(11) 0.0866(16) 0.129(8) Uani 0.50 1 d P
H35A H 0.4369 0.7138 0.1305 0.194 Uiso 0.50 1 calc PR
H35B H 0.4725 0.6519 0.1061 0.194 Uiso 0.50 1 calc PR
H35C H 0.4048 0.6620 0.0697 0.194 Uiso 0.50 1 calc PR
C36 C 0.5139(14) 0.6846(12) -0.0216(18) 0.154(10) Uani 0.50 1 d P
H36A H 0.4977 0.6497 -0.0567 0.231 Uiso 0.50 1 calc PR
H36B H 0.5417 0.6674 0.0225 0.231 Uiso 0.50 1 calc PR
H36C H 0.5348 0.7148 -0.0540 0.231 Uiso 0.50 1 calc 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'
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
O2 Co1 N1 96.3(2) . .
O2 Co1 N3 94.0(2) . .
N1 Co1 N3 95.3(2) . .
O2 Co1 O4 164.4(2) . .
N1 Co1 O4 93.80(19) . .
N3 Co1 O4 96.8(2) . .
O2 Co1 O3 107.71(19) . .
N1 Co1 O3 153.82(19) . .
N3 Co1 O3 93.15(19) . .
O4 Co1 O3 60.57(18) . .
O2 Co1 O1 60.36(19) . .
N1 Co1 O1 91.0(2) . .
N3 Co1 O1 154.2(2) . .
O4 Co1 O1 107.76(19) . .
O3 Co1 O1 92.02(18) . .
O2 Co1 C7 137.3(2) . .
N1 Co1 C7 123.6(2) . .
N3 Co1 C7 96.4(2) . .
O4 Co1 C7 30.01(19) . .
O3 Co1 C7 30.58(19) . .
O1 Co1 C7 100.8(2) . .
O2 Co1 C1 30.5(2) . .
N1 Co1 C1 94.1(2) . .
N3 Co1 C1 124.5(2) . .
O4 Co1 C1 136.9(2) . .
O3 Co1 C1 101.4(2) . .
O1 Co1 C1 29.9(2) . .
C7 Co1 C1 122.2(2) . .
C21 N1 C25 115.6(6) . .
C21 N1 Co1 128.0(5) . .
C25 N1 Co1 116.5(5) . .
C13 N2 C23 129.8(7) . .
C30 N3 C26 115.7(6) . .
C30 N3 Co1 125.8(5) . .
C26 N3 Co1 118.2(4) . .
C14 N4 C28 128.2(6) 8_566 .
C31 N5 C33 126.5(12) . .
C31 N5 C32 118.9(12) . .
C33 N5 C32 113.2(11) . .
C34 N6 C35 128(3) . .
C34 N6 C36 120(3) . .
C35 N6 C36 112(2) . .
C1 O1 Co1 87.5(4) . .
C1 O2 Co1 92.5(4) . .
C7 O3 Co1 88.6(4) . .
C7 O4 Co1 91.7(4) . .
O1 C1 O2 119.6(6) . .
O1 C1 C4 122.6(7) . .
O2 C1 C4 117.8(6) . .
O1 C1 Co1 62.7(3) . .
O2 C1 Co1 57.0(3) . .
C4 C1 Co1 174.5(6) . .
C3 C2 C6 119.8(7) . 5_577
C2 C3 C4 120.2(7) . .
C5 C4 C3 120.9(7) . .
C5 C4 C1 119.8(7) . .
C3 C4 C1 119.3(6) . .
C4 C5 C6 120.0(7) . .
C2 C6 C6 122.3(8) 5_577 5_577
C2 C6 C5 121.0(6) 5_577 .
C6 C6 C5 116.7(8) 5_577 .
O4 C7 O3 119.1(6) . .
O4 C7 C10 120.5(6) . .
O3 C7 C10 120.4(6) . .
O4 C7 Co1 58.3(3) . .
O3 C7 Co1 60.8(4) . .
C10 C7 Co1 178.4(5) . .
C9 C8 C12 121.9(6) . 7_576
C8 C9 C10 119.9(6) . .
C11 C10 C9 120.0(6) . .
C11 C10 C7 120.7(6) . .
C9 C10 C7 119.3(6) . .
C10 C11 C12 121.0(6) . .
C12 C12 C11 119.6(7) 7_576 .
C12 C12 C8 117.5(7) 7_576 7_576
C11 C12 C8 122.8(6) . 7_576
O5 C13 N2 122.7(8) . .
O5 C13 C15 122.0(7) . .
N2 C13 C15 115.3(8) . .
O6 C14 N4 121.7(7) . 8_465
O6 C14 C17 121.4(7) . .
N4 C14 C17 116.9(7) 8_465 .
C20 C15 C16 120.1(7) . .
C20 C15 C13 123.4(7) . .
C16 C15 C13 116.5(7) . .
C17 C16 C15 121.0(7) . .
C16 C17 C18 119.3(6) . .
C16 C17 C14 123.7(7) . .
C18 C17 C14 116.8(7) . .
C17 C18 C19 119.6(7) . .
C20 C19 C18 119.9(7) . .
C15 C20 C19 119.9(7) . .
N1 C21 C22 123.9(7) . .
C23 C22 C21 119.7(7) . .
C24 C23 C22 115.7(7) . .
C24 C23 N2 119.4(7) . .
C22 C23 N2 124.9(6) . .
C25 C24 C23 121.2(7) . .
N1 C25 C24 123.7(7) . .
N3 C26 C27 124.5(7) . .
C26 C27 C28 119.4(7) . .
C29 C28 C27 117.2(6) . .
C29 C28 N4 125.4(6) . .
C27 C28 N4 117.3(6) . .
C28 C29 C30 119.5(6) . .
N3 C30 C29 123.7(6) . .
O7 C31 N5 132.3(13) . .
O8 C34 N6 126(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.090(5) .
Co1 N1 2.091(6) .
Co1 N3 2.106(5) .
Co1 O4 2.115(4) .
Co1 O3 2.171(5) .
Co1 O1 2.216(5) .
Co1 C7 2.485(7) .
Co1 C1 2.491(7) .
N1 C21 1.309(8) .
N1 C25 1.325(9) .
N2 C13 1.352(9) .
N2 C23 1.382(9) .
N3 C30 1.315(8) .
N3 C26 1.325(8) .
N4 C14 1.343(9) 8_566
N4 C28 1.398(8) .
N5 C31 1.323(13) .
N5 C33 1.454(15) .
N5 C32 1.506(17) .
N6 C34 1.30(3) .
N6 C35 1.48(3) .
N6 C36 1.50(3) .
O1 C1 1.241(8) .
O2 C1 1.266(8) .
O3 C7 1.265(8) .
O4 C7 1.244(8) .
O5 C13 1.240(10) .
O6 C14 1.221(9) .
O7 C31 1.197(13) .
O8 C34 1.13(3) .
C1 C4 1.503(9) .
C2 C3 1.358(10) .
C2 C6 1.386(9) 5_577
C3 C4 1.424(10) .
C4 C5 1.340(10) .
C5 C6 1.470(10) .
C6 C2 1.386(9) 5_577
C6 C6 1.392(13) 5_577
C7 C10 1.492(9) .
C8 C9 1.352(9) .
C8 C12 1.424(9) 7_576
C9 C10 1.404(9) .
C10 C11 1.355(9) .
C11 C12 1.417(9) .
C12 C12 1.395(12) 7_576
C12 C8 1.424(9) 7_576
C13 C15 1.510(11) .
C14 N4 1.343(9) 8_465
C14 C17 1.498(9) .
C15 C20 1.340(10) .
C15 C16 1.400(10) .
C16 C17 1.360(10) .
C17 C18 1.366(9) .
C18 C19 1.408(10) .
C19 C20 1.379(11) .
C21 C22 1.376(10) .
C22 C23 1.369(10) .
C23 C24 1.353(9) .
C24 C25 1.351(10) .
C26 C27 1.361(10) .
C27 C28 1.371(10) .
C28 C29 1.354(9) .
C29 C30 1.389(9) .
