#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:27:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180040 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/34/7033459.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_7033459
loop_
_publ_author_name
'Fan, Liming'
'Fan, Weiliu'
'Li, Bin'
'Liu, Xinzheng'
'Zhao, Xian'
'Zhang, Xiutang'
_publ_section_title
;
 Structural diversities and related properties of four coordination
 polymers synthesized from original ligand of
 3,3',5,5'-azobenzenetetracarboxylic acid.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2380
_journal_page_last               2389
_journal_paper_doi               10.1039/c4dt03076a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C34 H22 Co N6 O9'
_chemical_formula_weight         717.51
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-24 deposited with the CCDC.
2014-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.133(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8287(14)
_cell_length_b                   16.996(2)
_cell_length_c                   15.0618(19)
_cell_measurement_reflns_used    2231
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.04
_cell_measurement_theta_min      2.35
_cell_volume                     2980.8(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14469
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.9500
_exptl_absorpt_correction_T_min  0.9263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,(Sheldrick, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         5245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0518
_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)+(0.0807P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                3659
_reflns_number_total             5245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03076a2.cif
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033459--7033462.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7033459
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8632(3) 0.1319(2) 0.4097(3) 0.0325(9) Uani 1 1 d . . .
C2 C 0.7698(3) 0.1832(2) 0.4320(3) 0.0302(9) Uani 1 1 d . . .
C3 C 0.6713(3) 0.1964(2) 0.3691(3) 0.0339(9) Uani 1 1 d . . .
H3 H 0.6627 0.1727 0.3126 0.041 Uiso 1 1 calc R . .
C4 C 0.5848(3) 0.2452(2) 0.3906(3) 0.0362(10) Uani 1 1 d . B .
C5 C 0.6004(3) 0.2828(2) 0.4732(3) 0.0407(11) Uani 1 1 d . . .
H5 H 0.5449 0.3177 0.4861 0.049 Uiso 1 1 calc R . .
C6 C 0.6978(4) 0.2690(2) 0.5369(3) 0.0369(10) Uani 1 1 d . . .
C7 C 0.7824(3) 0.2181(2) 0.5172(3) 0.0351(10) Uani 1 1 d . . .
H7 H 0.8468 0.2073 0.5605 0.042 Uiso 1 1 calc R . .
C8 C 0.7128(4) 0.3121(3) 0.6244(3) 0.0469(11) Uani 1 1 d . . .
C9 C 0.3489(3) 0.2440(2) 0.2038(3) 0.0355(10) Uani 1 1 d . . .
C10 C 0.2729(3) 0.2977(2) 0.2299(3) 0.0334(9) Uani 1 1 d . . .
H10 H 0.2861 0.3180 0.2882 0.040 Uiso 1 1 calc R . .
C11 C 0.1779(3) 0.3209(2) 0.1693(3) 0.0298(9) Uani 1 1 d . . .
C12 C 0.1579(3) 0.2902(2) 0.0823(3) 0.0312(9) Uani 1 1 d . . .
H12 H 0.0954 0.3074 0.0406 0.037 Uiso 1 1 calc R . .
C13 C 0.2322(3) 0.2334(2) 0.0579(3) 0.0344(9) Uani 1 1 d . . .
C14 C 0.3277(4) 0.2102(2) 0.1193(3) 0.0422(11) Uani 1 1 d . . .
H14 H 0.3772 0.1722 0.1037 0.051 Uiso 1 1 calc R . .
C15 C 0.2108(4) 0.1955(3) -0.0327(3) 0.0449(11) Uani 1 1 d . . .
C16 C 0.1009(3) 0.3816(2) 0.2000(3) 0.0328(9) Uani 1 1 d . . .
C17 C 1.0210(3) 0.1136(2) 0.1362(3) 0.0418(11) Uani 1 1 d . . .
H17 H 1.0823 0.1440 0.1645 0.050 Uiso 1 1 calc R . .
C18 C 0.9695(3) 0.1217(3) 0.0497(3) 0.0429(11) Uani 1 1 d . . .
H18 H 0.9875 0.1579 0.0081 0.052 Uiso 1 1 calc R . .
C19 C 0.8887(3) 0.0264(2) 0.1133(3) 0.0359(10) Uani 1 1 d . . .
H19 H 0.8400 -0.0149 0.1214 0.043 Uiso 1 1 calc R . .
C20 C 0.7998(3) 0.0590(2) -0.0453(3) 0.0330(9) Uani 1 1 d . . .
C21 C 0.6929(4) 0.0276(2) -0.0430(3) 0.0436(11) Uani 1 1 d . . .
H21 H 0.6768 0.0063 0.0102 0.052 Uiso 1 1 calc R . .
C22 C 0.6100(4) 0.0278(2) -0.1196(3) 0.0452(11) Uani 1 1 d . . .
H22 H 0.5386 0.0057 -0.1173 0.054 Uiso 1 1 calc R . .
C23 C 0.6299(3) 0.0601(2) -0.2003(3) 0.0370(10) Uani 1 1 d . . .
C24 C 0.7397(4) 0.0881(3) -0.2011(3) 0.0458(11) Uani 1 1 d . . .
H24 H 0.7572 0.1077 -0.2547 0.055 Uiso 1 1 calc R . .
C25 C 0.8240(4) 0.0880(3) -0.1250(3) 0.0431(11) Uani 1 1 d . . .
H25 H 0.8968 0.1074 -0.1278 0.052 Uiso 1 1 calc R . .
C26 C 0.5532(4) 0.1132(3) -0.3531(3) 0.0533(13) Uani 1 1 d . . .
H26 H 0.6160 0.1469 -0.3469 0.064 Uiso 1 1 calc R . .
C27 C 0.4744(4) 0.1137(3) -0.4321(3) 0.0517(13) Uani 1 1 d . . .
H27 H 0.4859 0.1471 -0.4786 0.062 Uiso 1 1 calc R . .
C28 C 0.3800(3) 0.0665(2) -0.4436(3) 0.0324(9) Uani 1 1 d . . .
C29 C 0.3618(3) 0.0189(2) -0.3729(3) 0.0403(10) Uani 1 1 d . . .
H29 H 0.2963 -0.0123 -0.3787 0.048 Uiso 1 1 calc R . .
C30 C 0.4407(3) 0.0179(2) -0.2940(3) 0.0419(11) Uani 1 1 d . . .
H30 H 0.4270 -0.0140 -0.2469 0.050 Uiso 1 1 calc R . .
C31 C 0.5408(4) 0.0632(2) -0.2826(3) 0.0383(10) Uani 1 1 d . . .
C32 C 0.3338(4) 0.0806(3) -0.6092(3) 0.0463(11) Uani 1 1 d . . .
H32 H 0.4072 0.0924 -0.6195 0.056 Uiso 1 1 calc R . .
C33 C 0.2383(3) 0.0747(3) -0.6717(3) 0.0422(11) Uani 1 1 d . . .
H33 H 0.2345 0.0817 -0.7334 0.051 Uiso 1 1 calc R . .
C34 C 0.1893(3) 0.0519(2) -0.5434(3) 0.0319(9) Uani 1 1 d . . .
H34 H 0.1463 0.0402 -0.4991 0.038 Uiso 1 1 calc R . .
Co1 Co 0.98298(4) 0.03956(3) 0.31252(3) 0.02433(17) Uani 1 1 d . . .
N1 N 0.4813(3) 0.2635(2) 0.3304(3) 0.0459(9) Uani 1 1 d . . .
N2 N 0.4529(3) 0.2229(2) 0.2639(3) 0.0464(9) Uani 1 1 d . A .
N3 N 0.9701(3) 0.05378(18) 0.1770(2) 0.0340(8) Uani 1 1 d . . .
N4 N 0.8844(3) 0.06527(19) 0.0353(2) 0.0323(8) Uani 1 1 d . . .
N5 N 0.3033(3) 0.06616(19) -0.5276(2) 0.0325(8) Uani 1 1 d . . .
N6 N 0.1471(3) 0.05679(18) -0.6302(2) 0.0324(8) Uani 1 1 d . . .
O1 O 0.8653(2) 0.12092(16) 0.32483(19) 0.0399(7) Uani 1 1 d . . .
O2 O 0.9330(2) 0.10106(17) 0.4690(2) 0.0464(8) Uani 1 1 d . . .
O3 O 0.7996(3) 0.28430(19) 0.6847(2) 0.0567(9) Uani 1 1 d . . .
H3A H 0.8094 0.3126 0.7295 0.085 Uiso 1 1 calc R . .
O4 O 0.6533(3) 0.3667(2) 0.6384(2) 0.0724(11) Uani 1 1 d . . .
O5 O 0.4806(7) 0.1496(5) 0.2475(6) 0.174(3) Uiso 0.80 1 d P A 1
O5A O 0.434(3) 0.318(2) 0.374(2) 0.177(13) Uiso 0.20 1 d P B 2
O6 O 0.2721(3) 0.1445(2) -0.0541(2) 0.0740(11) Uani 1 1 d . . .
O7 O 0.1176(3) 0.22128(18) -0.0871(2) 0.0520(8) Uani 1 1 d . . .
H7A H 0.1018 0.1914 -0.1303 0.078 Uiso 1 1 calc R . .
O8 O 0.0822(2) 0.44230(15) 0.15109(18) 0.0377(7) Uani 1 1 d . . .
O9 O 0.0642(3) 0.37127(17) 0.2711(2) 0.0537(9) 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
O2 C1 O1 122.1(4) . .
O2 C1 C2 121.1(4) . .
O1 C1 C2 116.8(3) . .
C3 C2 C7 120.1(3) . .
C3 C2 C1 120.5(4) . .
C7 C2 C1 119.5(3) . .
C2 C3 C4 119.9(4) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 119.7(4) . .
C5 C4 N1 115.9(4) . .
C3 C4 N1 124.3(4) . .
C4 C5 C6 120.6(4) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C5 C6 C7 119.9(4) . .
C5 C6 C8 119.0(4) . .
C7 C6 C8 121.0(4) . .
C6 C7 C2 119.7(4) . .
C6 C7 H7 120.2 . .
C2 C7 H7 120.2 . .
O4 C8 O3 123.9(4) . .
O4 C8 C6 123.4(5) . .
O3 C8 C6 112.7(4) . .
C14 C9 C10 121.0(4) . .
C14 C9 N2 118.2(4) . .
C10 C9 N2 120.7(4) . .
C11 C10 C9 119.7(4) . .
C11 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
C10 C11 C12 120.1(3) . .
C10 C11 C16 117.5(3) . .
C12 C11 C16 122.4(3) . .
C11 C12 C13 119.8(4) . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
C14 C13 C12 119.8(4) . .
C14 C13 C15 118.4(4) . .
C12 C13 C15 121.8(4) . .
C9 C14 C13 119.5(4) . .
C9 C14 H14 120.3 . .
C13 C14 H14 120.3 . .
O6 C15 O7 122.9(4) . .
O6 C15 C13 122.8(4) . .
O7 C15 C13 114.3(4) . .
O9 C16 O8 124.6(4) . .
O9 C16 C11 119.6(4) . .
O8 C16 C11 115.7(4) . .
C18 C17 N3 110.3(4) . .
C18 C17 H17 124.8 . .
N3 C17 H17 124.8 . .
C17 C18 N4 105.9(4) . .
C17 C18 H18 127.0 . .
N4 C18 H18 127.0 . .
N3 C19 N4 111.9(3) . .
N3 C19 H19 124.0 . .
N4 C19 H19 124.0 . .
C25 C20 C21 119.5(4) . .
C25 C20 N4 119.5(4) . .
C21 C20 N4 120.9(4) . .
C22 C21 C20 120.0(4) . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C21 C22 C23 121.8(4) . .
C21 C22 H22 119.1 . .
C23 C22 H22 119.1 . .
C24 C23 C22 116.5(4) . .
C24 C23 C31 120.8(4) . .
C22 C23 C31 122.7(4) . .
C25 C24 C23 122.3(4) . .
C25 C24 H24 118.9 . .
C23 C24 H24 118.9 . .
C20 C25 C24 119.7(4) . .
C20 C25 H25 120.2 . .
C24 C25 H25 120.2 . .
C27 C26 C31 121.3(4) . .
C27 C26 H26 119.4 . .
C31 C26 H26 119.4 . .
C28 C27 C26 121.4(4) . .
C28 C27 H27 119.3 . .
C26 C27 H27 119.3 . .
C27 C28 C29 118.8(4) . .
C27 C28 N5 119.8(4) . .
C29 C28 N5 121.4(4) . .
C30 C29 C28 119.8(4) . .
C30 C29 H29 120.1 . .
C28 C29 H29 120.1 . .
C29 C30 C31 122.1(4) . .
C29 C30 H30 119.0 . .
C31 C30 H30 119.0 . .
C26 C31 C30 116.4(4) . .
C26 C31 C23 120.5(4) . .
C30 C31 C23 123.1(4) . .
C33 C32 N5 107.2(4) . .
C33 C32 H32 126.4 . .
N5 C32 H32 126.4 . .
C32 C33 N6 109.2(4) . .
C32 C33 H33 125.4 . .
N6 C33 H33 125.4 . .
N6 C34 N5 110.9(3) . .
N6 C34 H34 124.6 . .
N5 C34 H34 124.6 . .
O8 Co1 O1 104.22(12) 2_645 .
O8 Co1 N6 113.94(12) 2_645 1_656
O1 Co1 N6 119.88(12) . 1_656
O8 Co1 N3 114.87(12) 2_645 .
O1 Co1 N3 94.62(12) . .
N6 Co1 N3 108.11(13) 1_656 .
N2 N1 O5A 137.4(15) . .
N2 N1 C4 118.9(4) . .
O5A N1 C4 102.9(15) . .
N1 N2 O5 130.4(5) . .
N1 N2 C9 117.3(3) . .
O5 N2 C9 109.2(5) . .
C19 N3 C17 104.8(3) . .
C19 N3 Co1 127.2(3) . .
C17 N3 Co1 124.9(3) . .
C19 N4 C18 106.9(3) . .
C19 N4 C20 128.2(3) . .
C18 N4 C20 124.4(3) . .
C34 N5 C32 106.7(3) . .
C34 N5 C28 128.3(3) . .
C32 N5 C28 125.0(3) . .
C34 N6 C33 106.0(3) . .
C34 N6 Co1 126.0(3) . 1_454
C33 N6 Co1 128.0(3) . 1_454
C1 O1 Co1 109.1(2) . .
C8 O3 H3A 109.5 . .
C15 O7 H7A 109.5 . .
C16 O8 Co1 124.6(3) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.223(4) .
C1 O1 1.296(5) .
C1 C2 1.492(5) .
C2 C3 1.385(5) .
C2 C7 1.397(5) .
C3 C4 1.400(5) .
C3 H3 0.9300 .
C4 C5 1.382(6) .
C4 N1 1.424(5) .
C5 C6 1.384(6) .
C5 H5 0.9300 .
C6 C7 1.394(5) .
C6 C8 1.491(6) .
C7 H7 0.9300 .
C8 O4 1.206(5) .
C8 O3 1.332(5) .
C9 C14 1.378(6) .
C9 C10 1.385(5) .
C9 N2 1.440(5) .
C10 C11 1.375(5) .
C10 H10 0.9300 .
C11 C12 1.391(5) .
C11 C16 1.502(5) .
C12 C13 1.397(5) .
C12 H12 0.9300 .
C13 C14 1.386(6) .
C13 C15 1.489(6) .
C14 H14 0.9300 .
C15 O6 1.209(5) .
C15 O7 1.327(5) .
C16 O9 1.236(5) .
C16 O8 1.265(4) .
C17 C18 1.345(5) .
C17 N3 1.380(5) .
C17 H17 0.9300 .
C18 N4 1.379(5) .
C18 H18 0.9300 .
C19 N3 1.319(5) .
C19 N4 1.340(5) .
C19 H19 0.9300 .
C20 C25 1.374(6) .
C20 C21 1.379(6) .
C20 N4 1.435(5) .
C21 C22 1.376(6) .
C21 H21 0.9300 .
C22 C23 1.391(6) .
C22 H22 0.9300 .
C23 C24 1.386(6) .
C23 C31 1.480(5) .
C24 C25 1.380(6) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C27 1.376(6) .
C26 C31 1.387(6) .
C26 H26 0.9300 .
C27 C28 1.361(5) .
C27 H27 0.9300 .
C28 C29 1.385(6) .
C28 N5 1.421(5) .
C29 C30 1.376(6) .
C29 H29 0.9300 .
C30 C31 1.398(6) .
C30 H30 0.9300 .
C32 C33 1.342(6) .
C32 N5 1.362(5) .
C32 H32 0.9300 .
C33 N6 1.373(5) .
C33 H33 0.9300 .
C34 N6 1.316(5) .
C34 N5 1.350(5) .
C34 H34 0.9300 .
Co1 O8 1.943(3) 2_645
Co1 O1 1.993(3) .
Co1 N6 2.003(3) 1_656
Co1 N3 2.035(3) .
N1 N2 1.213(5) .
N1 O5A 1.32(4) .
N2 O5 1.322(9) .
N6 Co1 2.003(3) 1_454
O3 H3A 0.8200 .
O7 H7A 0.8200 .
O8 Co1 1.943(3) 2_655
