#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:37:28 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180346 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/15/7201540.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_7201540
loop_
_publ_author_name
'Chen, Zhen-Feng'
'Zhang, Zhi-Li'
'Tan, Yu-Hui'
'Tang, Yun-Zhi'
'Fun, Hoong-Kun'
'Zhou, Zhong-Yuan'
'Abrahams, Brendan F.'
'Liang, Hong'
_publ_section_title
;
 Coordination polymers constructed by linking metal ions with
 azodibenzoate anions
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              217
_journal_paper_doi               10.1039/b709587b
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C34 H32 Co N6 O6'
_chemical_formula_weight         679.59
_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                92.253(4)
_cell_angle_beta                 90.182(4)
_cell_angle_gamma                102.491(4)
_cell_formula_units_Z            1
_cell_length_a                   6.0885(13)
_cell_length_b                   9.586(2)
_cell_length_c                   13.926(3)
_cell_measurement_reflns_used    287
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.84
_cell_measurement_theta_min      2.57
_cell_volume                     792.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.1543
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4021
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  0.9001
_exptl_absorpt_correction_T_min  0.7708
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             353
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0081(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2754
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0572
_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)+(0.0220P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                1374
_reflns_number_total             2754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709587b.txt
_cod_data_source_block           xb1125m
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201540
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.0000 0.0000 0.0337(3) Uani 1 2 d S . .
N1 N 0.0934(6) 0.5198(5) 0.4852(3) 0.0668(13) Uani 1 1 d . . .
N2 N -0.0202(6) -0.2120(3) 0.0494(2) 0.0367(9) Uani 1 1 d . . .
N3 N 0.6524(9) 0.8810(5) 0.2579(3) 0.0707(13) Uani 1 1 d . . .
O1 O 0.1634(5) 0.0750(3) 0.12945(19) 0.0479(9) Uani 1 1 d . . .
O2 O 0.5101(5) 0.2155(3) 0.1347(2) 0.0511(9) Uani 1 1 d . . .
O3 O 0.3044(5) 0.0023(3) -0.0703(2) 0.0429(8) Uani 1 1 d D . .
C1 C 0.3131(8) 0.1783(5) 0.1641(3) 0.0383(11) Uani 1 1 d . . .
C2 C 0.2477(7) 0.2603(4) 0.2495(3) 0.0323(10) Uani 1 1 d . . .
C3 C 0.0298(7) 0.2295(5) 0.2850(3) 0.0468(12) Uani 1 1 d . . .
H3 H -0.0775 0.1550 0.2568 0.056 Uiso 1 1 calc R . .
C4 C -0.0277(8) 0.3095(5) 0.3623(3) 0.0545(14) Uani 1 1 d . . .
H4 H -0.1722 0.2865 0.3870 0.065 Uiso 1 1 calc R . .
C5 C 0.1277(9) 0.4226(5) 0.4026(3) 0.0482(13) Uani 1 1 d . . .
C6 C 0.3431(8) 0.4544(5) 0.3688(3) 0.0581(14) Uani 1 1 d . . .
H6 H 0.4492 0.5294 0.3972 0.070 Uiso 1 1 calc R . .
C7 C 0.4017(7) 0.3743(5) 0.2923(3) 0.0469(12) Uani 1 1 d . . .
H7 H 0.5474 0.3973 0.2689 0.056 Uiso 1 1 calc R . .
C8 C 0.1623(7) -0.2483(5) 0.0897(3) 0.0465(12) Uani 1 1 d . . .
H8 H 0.2991 -0.1823 0.0898 0.056 Uiso 1 1 calc R . .
C9 C 0.1544(8) -0.3773(6) 0.1300(3) 0.0546(14) Uani 1 1 d . . .
H9 H 0.2823 -0.3971 0.1583 0.065 Uiso 1 1 calc R . .
C10 C -0.0453(9) -0.4769(5) 0.1281(3) 0.0567(14) Uani 1 1 d . . .
H10 H -0.0536 -0.5657 0.1542 0.068 Uiso 1 1 calc R . .
C11 C -0.2329(8) -0.4441(5) 0.0872(3) 0.0519(13) Uani 1 1 d . . .
H11 H -0.3702 -0.5096 0.0855 0.062 Uiso 1 1 calc R . .
C12 C -0.2120(7) -0.3119(5) 0.0488(3) 0.0422(12) Uani 1 1 d . . .
H12 H -0.3388 -0.2904 0.0206 0.051 Uiso 1 1 calc R . .
C13 C 0.8162(10) 0.8333(6) 0.3003(5) 0.0804(18) Uani 1 1 d . . .
H13 H 0.9368 0.8187 0.2634 0.096 Uiso 1 1 calc R . .
C14 C 0.8153(11) 0.8047(6) 0.3959(5) 0.0822(18) Uani 1 1 d . . .
H14 H 0.9328 0.7713 0.4232 0.099 Uiso 1 1 calc R . .
C15 C 0.6397(13) 0.8260(6) 0.4502(4) 0.0858(19) Uani 1 1 d . . .
H15 H 0.6364 0.8086 0.5154 0.103 Uiso 1 1 calc R . .
C16 C 0.4687(11) 0.8731(6) 0.4084(5) 0.0809(18) Uani 1 1 d . . .
H16 H 0.3454 0.8868 0.4439 0.097 Uiso 1 1 calc R . .
C17 C 0.4837(9) 0.8996(5) 0.3128(4) 0.0669(15) Uani 1 1 d . . .
H17 H 0.3675 0.9330 0.2845 0.080 Uiso 1 1 calc R . .
H3A H 0.354(7) -0.073(3) -0.079(3) 0.080 Uiso 1 1 d D . .
H3B H 0.311(8) 0.037(5) -0.1256(15) 0.080 Uiso 1 1 d 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
_geom_angle_publ_flag
O1 Co1 O1 180.0 . 2 ?
O1 Co1 O3 87.63(11) . 2 ?
O1 Co1 O3 92.37(11) 2 2 ?
O1 Co1 O3 92.37(11) . . ?
O1 Co1 O3 87.63(11) 2 . ?
O3 Co1 O3 180.0 2 . ?
O1 Co1 N2 86.97(12) . . ?
O1 Co1 N2 93.03(12) 2 . ?
O3 Co1 N2 87.26(12) 2 . ?
O3 Co1 N2 92.74(12) . . ?
O1 Co1 N2 93.03(12) . 2 ?
O1 Co1 N2 86.97(12) 2 2 ?
O3 Co1 N2 92.74(12) 2 2 ?
O3 Co1 N2 87.26(12) . 2 ?
N2 Co1 N2 180.0 . 2 ?
N1 N1 C5 108.7(6) 2_566 . ?
C12 N2 C8 116.2(4) . . ?
C12 N2 Co1 123.0(3) . . ?
C8 N2 Co1 120.6(3) . . ?
C17 N3 C13 116.6(5) . . ?
C1 O1 Co1 140.6(3) . . ?
Co1 O3 H3A 121(3) . . ?
Co1 O3 H3B 114(3) . . ?
H3A O3 H3B 104(4) . . ?
O2 C1 O1 125.9(4) . . ?
O2 C1 C2 117.5(4) . . ?
O1 C1 C2 116.6(4) . . ?
C7 C2 C3 118.1(4) . . ?
C7 C2 C1 120.4(4) . . ?
C3 C2 C1 121.3(4) . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 N1 112.5(4) . . ?
C4 C5 N1 127.3(4) . . ?
C5 C6 C7 119.6(4) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C2 121.5(4) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
N2 C8 C9 123.1(4) . . ?
N2 C8 H8 118.4 . . ?
C9 C8 H8 118.4 . . ?
C8 C9 C10 118.9(4) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C9 C10 C11 119.4(5) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 118.2(4) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
N2 C12 C11 124.0(4) . . ?
N2 C12 H12 118.0 . . ?
C11 C12 H12 118.0 . . ?
N3 C13 C14 123.0(5) . . ?
N3 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
C15 C14 C13 118.7(6) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C16 C15 C14 119.5(6) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 117.9(6) . . ?
C15 C16 H16 121.1 . . ?
C17 C16 H16 121.1 . . ?
N3 C17 C16 124.3(5) . . ?
N3 C17 H17 117.9 . . ?
C16 C17 H17 117.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.082(3) . ?
Co1 O1 2.082(3) 2 ?
Co1 O3 2.095(3) 2 ?
Co1 O3 2.095(3) . ?
Co1 N2 2.150(3) . ?
Co1 N2 2.150(3) 2 ?
N1 N1 1.198(6) 2_566 ?
N1 C5 1.495(6) . ?
N2 C12 1.340(4) . ?
N2 C8 1.360(5) . ?
N3 C17 1.321(5) . ?
N3 C13 1.329(6) . ?
O1 C1 1.270(4) . ?
O2 C1 1.250(5) . ?
O3 H3A 0.846(10) . ?
O3 H3B 0.849(10) . ?
C1 C2 1.503(5) . ?
C2 C7 1.390(5) . ?
C2 C3 1.392(5) . ?
C3 C4 1.387(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.370(6) . ?
C6 C7 1.381(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.370(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.373(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.376(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.376(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.370(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.358(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.358(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.365(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3B N3 0.849(10) 2.025(12) 2.872(5) 176(5) 2_665
O3 H3A O2 0.846(10) 1.888(17) 2.705(4) 162(4) 2_655
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Co1 N2 C12 129.5(3) . . . . ?
O1 Co1 N2 C12 -50.5(3) 2 . . . ?
O3 Co1 N2 C12 41.7(3) 2 . . . ?
O3 Co1 N2 C12 -138.3(3) . . . . ?
N2 Co1 N2 C12 -68(4) 2 . . . ?
O1 Co1 N2 C8 -45.9(3) . . . . ?
O1 Co1 N2 C8 134.1(3) 2 . . . ?
O3 Co1 N2 C8 -133.7(3) 2 . . . ?
O3 Co1 N2 C8 46.3(3) . . . . ?
N2 Co1 N2 C8 116(4) 2 . . . ?
O1 Co1 O1 C1 -1.9(11) 2 . . . ?
O3 Co1 O1 C1 -124.7(4) 2 . . . ?
O3 Co1 O1 C1 55.3(4) . . . . ?
N2 Co1 O1 C1 147.9(4) . . . . ?
N2 Co1 O1 C1 -32.1(4) 2 . . . ?
Co1 O1 C1 O2 -56.0(6) . . . . ?
Co1 O1 C1 C2 125.6(4) . . . . ?
O2 C1 C2 C7 1.0(6) . . . . ?
O1 C1 C2 C7 179.6(4) . . . . ?
O2 C1 C2 C3 177.7(4) . . . . ?
O1 C1 C2 C3 -3.7(6) . . . . ?
C7 C2 C3 C4 -1.4(6) . . . . ?
C1 C2 C3 C4 -178.2(4) . . . . ?
C2 C3 C4 C5 2.0(7) . . . . ?
C3 C4 C5 C6 -2.2(7) . . . . ?
C3 C4 C5 N1 179.6(4) . . . . ?
N1 N1 C5 C6 -175.6(5) 2_566 . . . ?
N1 N1 C5 C4 2.7(8) 2_566 . . . ?
C4 C5 C6 C7 1.7(7) . . . . ?
N1 C5 C6 C7 -179.9(4) . . . . ?
C5 C6 C7 C2 -1.1(7) . . . . ?
C3 C2 C7 C6 0.9(6) . . . . ?
C1 C2 C7 C6 177.7(4) . . . . ?
C12 N2 C8 C9 -1.6(6) . . . . ?
Co1 N2 C8 C9 174.1(3) . . . . ?
N2 C8 C9 C10 1.6(7) . . . . ?
C8 C9 C10 C11 -1.0(7) . . . . ?
C9 C10 C11 C12 0.5(7) . . . . ?
C8 N2 C12 C11 1.1(6) . . . . ?
Co1 N2 C12 C11 -174.5(3) . . . . ?
C10 C11 C12 N2 -0.6(7) . . . . ?
C17 N3 C13 C14 -0.3(8) . . . . ?
N3 C13 C14 C15 -0.1(9) . . . . ?
C13 C14 C15 C16 0.9(9) . . . . ?
C14 C15 C16 C17 -1.2(9) . . . . ?
C13 N3 C17 C16 -0.1(8) . . . . ?
C15 C16 C17 N3 0.8(8) . . . . ?
