#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:25:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180434 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/03/7210363.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_7210363
loop_
_publ_author_name
'Wang, Xiu-Li'
'Sui, Fang-Fang'
'Lin, Hong-Yan'
'Xu, Chuang'
'Liu, Guo-Cheng'
'Zhang, Ju-Wen'
'Tian, Ai-Xiang'
_publ_section_title
;
 Role of aromatic dicarboxylates in the structural diversity of cobalt(ii)
 and copper(ii) coordination polymers containing a flexible
 N,N′-di(3-pyridyl)octanediamide ligand
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              7274
_journal_paper_doi               10.1039/c3ce40825f
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C17 H22 Co N3 O8'
_chemical_formula_sum            'C17 H22 Co N3 O8'
_chemical_formula_weight         455.31
_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                99.457(2)
_cell_angle_beta                 106.621(2)
_cell_angle_gamma                108.491(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0708(11)
_cell_length_b                   10.1621(12)
_cell_length_c                   11.7772(14)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.2
_cell_volume                     946.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4845
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0411
_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)+(0.0585P)²+-0.0500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                2585
_reflns_number_total             3323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40825f.txt
_cod_data_source_block           compound-3
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7210363
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 0.25526(5) 0.21823(4) 0.63171(4) 0.02060(15) Uani 1 1 d .
O1 O 0.1955(3) 0.6474(3) 0.8693(2) 0.0422(7) Uani 1 1 d .
N1 N 0.2918(3) 0.2794(3) 0.8255(2) 0.0239(6) Uani 1 1 d .
C1 C 0.2458(4) 0.3856(3) 0.8656(3) 0.0269(7) Uani 1 1 d .
H1A H 0.1922 0.4237 0.8080 0.032 Uiso 1 1 calc R
O1W O 0.0085(3) 0.2008(2) 0.5891(2) 0.0309(6) Uani 1 1 d .
H1WA H 0.020(5) 0.282(4) 0.594(3) 0.037 Uiso 1 1 d .
H1WB H -0.0656(2) 0.15161(17) 0.51683(15) 0.037 Uiso 1 1 d .
O2 O 0.4717(2) 1.16005(17) 0.66970(15) 0.0269(5) Uani 1 1 d .
N2 N 0.2286(2) 0.55427(17) 1.03216(15) 0.0297(7) Uani 1 1 d .
H2A H 0.2203 0.5623 1.1037 0.036 Uiso 1 1 calc R
C2 C 0.2744(4) 0.4415(3) 0.9894(3) 0.0246(7) Uani 1 1 d .
O2W O -0.0576(4) 0.6362(3) 0.6602(3) 0.0373(6) Uani 1 1 d .
H2WA H 0.009(5) 0.650(5) 0.723(4) 0.053(15) Uiso 1 1 d .
H2WB H -0.037(6) 0.590(5) 0.602(4) 0.078(17) Uiso 1 1 d .
C3 C 0.3513(4) 0.3820(4) 1.0748(3) 0.0293(8) Uani 1 1 d .
H3A H 0.3727 0.4168 1.1584 0.035 Uiso 1 1 calc R
O3 O 0.2223(3) 0.9964(2) 0.62244(19) 0.0256(5) Uani 1 1 d .
O3W O -0.2236(4) 0.3902(4) 0.7249(3) 0.0727(11) Uani 1 1 d .
H3WA H -0.312(6) 0.345(6) 0.689(5) 0.087 Uiso 1 1 d .
H3WB H -0.13003(19) 0.41228(16) 0.71654(14) 0.087 Uiso 1 1 d .
N3 N 0.80249(19) 0.84787(16) 0.57886(14) 0.0253(6) Uani 1 1 d .
H3B H 0.8588 0.9306 0.5730 0.030 Uiso 1 1 calc .
H3C H 0.8349 0.7775 0.5679 0.030 Uiso 1 1 calc .
O4 O 0.14496(19) 0.48556(16) 0.60022(14) 0.0272(5) Uani 1 1 d .
C4 C 0.39533(19) 0.27074(16) 1.03343(14) 0.0319(8) Uani 1 1 d .
H4A H 0.4450 0.2281 1.0888 0.038 Uiso 1 1 calc .
C5 C 0.3651(4) 0.2226(4) 0.9087(3) 0.0304(8) Uani 1 1 d .
H5A H 0.3969 0.1482 0.8819 0.037 Uiso 1 1 calc R
O5 O 0.3684(3) 0.4262(2) 0.63546(19) 0.0235(5) Uani 1 1 d .
C6 C 0.1961(4) 0.6519(4) 0.9740(3) 0.0290(8) Uani 1 1 d .
C7 C 0.1642(5) 0.7691(4) 1.0476(3) 0.0354(9) Uani 1 1 d .
H7A H 0.2694 0.8390 1.1085 0.043 Uiso 1 1 calc R
H7B H 0.0946 0.7266 1.0916 0.043 Uiso 1 1 calc R
C8 C 0.0797(5) 0.8467(4) 0.9679(3) 0.0364(9) Uani 1 1 d .
H8A H -0.0249 0.7765 0.9065 0.044 Uiso 1 1 calc R
H8B H 0.1499 0.8899 0.9246 0.044 Uiso 1 1 calc R
C9 C 0.0454(5) 0.9639(4) 1.0412(3) 0.0344(8) Uani 1 1 d .
H9A H 0.1503 1.0366 1.1003 0.041 Uiso 1 1 calc R
H9B H -0.0213 0.9218 1.0871 0.041 Uiso 1 1 calc R
C10 C 0.4038(4) 0.6633(3) 0.6216(3) 0.0193(7) Uani 1 1 d .
C11 C 0.3464(4) 0.7748(3) 0.6339(3) 0.0223(7) Uani 1 1 d .
H11A H 0.2425 0.7572 0.6403 0.027 Uiso 1 1 calc R
C12 C 0.4447(4) 0.9123(3) 0.6366(3) 0.0202(7) Uani 1 1 d .
C13 C 0.5996(4) 0.9401(3) 0.6252(3) 0.0220(7) Uani 1 1 d .
H13A H 0.6661 1.0332 0.6297 0.026 Uiso 1 1 calc R
C14 C 0.6545(4) 0.8273(3) 0.6070(3) 0.0207(7) Uani 1 1 d .
C15 C 0.5577(4) 0.6897(3) 0.6090(3) 0.0212(7) Uani 1 1 d .
H15A H 0.5968 0.6156 0.6019 0.025 Uiso 1 1 calc R
C16 C 0.2965(4) 0.5143(3) 0.6187(3) 0.0201(7) Uani 1 1 d .
C17 C 0.3781(4) 1.0296(3) 0.6437(3) 0.0218(7) 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
O5 Co1 O1W 100.70(9) . .
O5 Co1 O3 158.20(8) . 1_545
O1W Co1 O3 100.16(9) . 1_545
O5 Co1 N1 91.86(9) . .
O1W Co1 N1 88.88(9) . .
O3 Co1 N1 94.81(8) 1_545 .
O5 Co1 O2 98.44(8) . 1_545
O1W Co1 O2 160.80(8) . 1_545
O3 Co1 O2 60.64(7) 1_545 1_545
N1 Co1 O2 92.06(8) . 1_545
O5 Co1 N3 88.73(7) . 2_666
O1W Co1 N3 87.15(7) . 2_666
O3 Co1 N3 86.05(7) 1_545 2_666
N1 Co1 N3 176.03(8) . 2_666
O2 Co1 N3 91.74(6) 1_545 2_666
O5 Co1 C17 127.90(9) . 1_545
O1W Co1 C17 130.82(10) . 1_545
O3 Co1 C17 30.71(9) 1_545 1_545
N1 Co1 C17 95.85(9) . 1_545
O2 Co1 C17 30.04(9) 1_545 1_545
N3 Co1 C17 86.87(8) 2_666 1_545
C1 N1 C5 118.1(3) . .
C1 N1 Co1 117.9(2) . .
C5 N1 Co1 124.0(2) . .
N1 C1 C2 123.1(3) . .
C17 O2 Co1 89.87(16) . 1_565
C6 N2 C2 127.6(2) . .
C3 C2 C1 118.2(3) . .
C3 C2 N2 118.5(3) . .
C1 C2 N2 123.3(3) . .
C4 C3 C2 118.8(3) . .
C17 O3 Co1 89.90(17) . 1_565
C14 N3 Co1 112.12(14) . 2_666
C3 C4 C5 119.6(2) . .
N1 C5 C4 122.3(3) . .
C16 O5 Co1 125.3(2) . .
O1 C6 N2 122.4(3) . .
O1 C6 C7 122.0(3) . .
N2 C6 C7 115.6(3) . .
C6 C7 C8 112.9(3) . .
C7 C8 C9 113.3(3) . .
C8 C9 C9 112.3(4) . 2_577
C15 C10 C11 119.7(3) . .
C15 C10 C16 120.7(3) . .
C11 C10 C16 119.6(3) . .
C12 C11 C10 119.9(3) . .
C11 C12 C13 120.9(3) . .
C11 C12 C17 119.3(3) . .
C13 C12 C17 119.7(3) . .
C12 C13 C14 119.6(3) . .
C13 C14 C15 119.3(3) . .
C13 C14 N3 120.9(3) . .
C15 C14 N3 119.7(2) . .
C10 C15 C14 120.6(3) . .
O4 C16 O5 124.8(3) . .
O4 C16 C10 118.7(2) . .
O5 C16 C10 116.5(3) . .
O2 C17 O3 119.2(3) . .
O2 C17 C12 121.4(3) . .
O3 C17 C12 119.5(3) . .
O2 C17 Co1 60.09(14) . 1_565
O3 C17 Co1 59.39(14) . 1_565
C12 C17 Co1 174.1(2) . 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 2.023(2) .
Co1 O1W 2.090(2) .
Co1 O3 2.158(2) 1_545
Co1 N1 2.162(2) .
Co1 O2 2.1735(17) 1_545
Co1 N3 2.3156(16) 2_666
Co1 C17 2.507(3) 1_545
O1 C6 1.225(4) .
N1 C1 1.339(4) .
N1 C5 1.339(4) .
C1 C2 1.391(4) .
O2 C17 1.255(4) .
O2 Co1 2.1735(17) 1_565
N2 C6 1.355(4) .
N2 C2 1.404(3) .
C2 C3 1.388(4) .
C3 C4 1.376(3) .
O3 C17 1.280(4) .
O3 Co1 2.158(2) 1_565
N3 C14 1.433(3) .
N3 Co1 2.3156(16) 2_666
O4 C16 1.255(3) .
C4 C5 1.386(3) .
O5 C16 1.273(3) .
C6 C7 1.509(4) .
C7 C8 1.519(4) .
C8 C9 1.520(4) .
C9 C9 1.523(6) 2_577
C10 C15 1.392(4) .
C10 C11 1.392(4) .
C10 C16 1.507(4) .
C11 C12 1.388(4) .
C12 C13 1.393(4) .
C12 C17 1.499(4) .
C13 C14 1.397(4) .
C14 C15 1.403(4) .
C17 Co1 2.507(3) 1_565
