#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:25:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180434 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/03/7210365.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_7210365
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         'C26 H34 Cu N4 O10'
_chemical_formula_sum            'C26 H34 Cu N4 O10'
_chemical_formula_weight         626.12
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 102.346(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.258(2)
_cell_length_b                   9.5904(11)
_cell_length_c                   18.920(2)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.13
_cell_volume                     2881.8(6)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15430
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0441
_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)+(0.0494P)²+1.3212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                3874
_reflns_number_total             5659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40825f.txt
_cod_data_source_block           compound5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7210365
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
C1 C 0.0891(2) 0.2677(4) 0.2711(2) 0.0551(11) Uani 1 1 d .
H1 H 0.1166 0.2104 0.3084 0.066 Uiso 1 1 calc R
C2 C 0.0024(3) 0.2669(5) 0.2530(3) 0.0728(15) Uani 1 1 d .
H2 H -0.0279 0.2106 0.2783 0.087 Uiso 1 1 calc R
C3 C -0.0392(2) 0.3490(4) 0.1976(2) 0.0516(10) Uani 1 1 d .
H3 H -0.0977 0.3481 0.1846 0.062 Uiso 1 1 calc R
C4 C 0.00693(19) 0.4333(3) 0.16128(17) 0.0298(7) Uani 1 1 d .
C5 C 0.09383(19) 0.4293(3) 0.18286(17) 0.0300(7) Uani 1 1 d .
H5 H 0.1254 0.4858 0.1587 0.036 Uiso 1 1 calc R
C6 C -0.0032(2) 0.6166(3) 0.06710(18) 0.0307(7) Uani 1 1 d .
C7 C -0.0681(2) 0.6886(3) 0.00980(18) 0.0342(8) Uani 1 1 d .
H7A H -0.1126 0.7239 0.0318 0.041 Uiso 1 1 calc R
H7B H -0.0929 0.6208 -0.0266 0.041 Uiso 1 1 calc R
C8 C -0.0325(2) 0.8088(3) -0.02704(18) 0.0347(8) Uani 1 1 d .
H8A H 0.0196 0.7789 -0.0395 0.042 Uiso 1 1 calc R
H8B H -0.0720 0.8316 -0.0717 0.042 Uiso 1 1 calc R
C9 C -0.0154(2) 0.9395(3) 0.01950(18) 0.0353(8) Uani 1 1 d .
H9A H -0.0668 0.9669 0.0341 0.042 Uiso 1 1 calc R
H9B H 0.0264 0.9184 0.0629 0.042 Uiso 1 1 calc R
C10 C 0.5263(2) -0.4385(3) 0.4926(2) 0.0407(9) Uani 1 1 d .
H10A H 0.5648 -0.4696 0.4631 0.049 Uiso 1 1 calc R
H10B H 0.5597 -0.4049 0.5381 0.049 Uiso 1 1 calc R
C11 C 0.4733(2) -0.3186(3) 0.4541(2) 0.0431(9) Uani 1 1 d .
H11A H 0.4390 -0.3522 0.4089 0.052 Uiso 1 1 calc R
H11B H 0.4357 -0.2856 0.4840 0.052 Uiso 1 1 calc R
C12 C 0.5275(2) -0.1987(3) 0.4386(2) 0.0476(10) Uani 1 1 d .
H12A H 0.5636 -0.2316 0.4074 0.057 Uiso 1 1 calc R
H12B H 0.5634 -0.1683 0.4837 0.057 Uiso 1 1 calc R
C13 C 0.4767(2) -0.0749(4) 0.4028(2) 0.0418(9) Uani 1 1 d .
C14 C 0.4123(2) 0.1939(3) 0.32837(17) 0.0319(7) Uani 1 1 d .
H14 H 0.3715 0.1298 0.3346 0.038 Uiso 1 1 calc R
C15 C 0.49651(19) 0.1609(3) 0.35401(17) 0.0312(7) Uani 1 1 d .
C16 C 0.5562(2) 0.2574(4) 0.3445(2) 0.0482(10) Uani 1 1 d .
H16 H 0.6132 0.2392 0.3615 0.058 Uiso 1 1 calc R
C17 C 0.5305(2) 0.3815(4) 0.3095(2) 0.0554(11) Uani 1 1 d .
H17 H 0.5700 0.4469 0.3020 0.067 Uiso 1 1 calc R
C18 C 0.4462(2) 0.4067(4) 0.28597(19) 0.0418(9) Uani 1 1 d .
H18 H 0.4291 0.4908 0.2630 0.050 Uiso 1 1 calc R
C19 C 0.25719(18) 0.1173(3) 0.03713(16) 0.0254(7) Uani 1 1 d .
H19 H 0.2703 0.2118 0.0383 0.031 Uiso 1 1 calc R
C20 C 0.25015(18) 0.0443(3) -0.02731(16) 0.0254(7) Uani 1 1 d .
C21 C 0.2316(2) -0.0976(3) -0.02829(18) 0.0323(7) Uani 1 1 d .
H21 H 0.2282 -0.1488 -0.0706 0.039 Uiso 1 1 calc R
C22 C 0.2181(2) -0.1624(3) 0.03344(18) 0.0361(8) Uani 1 1 d .
H22 H 0.2048 -0.2568 0.0323 0.043 Uiso 1 1 calc R
C23 C 0.2242(2) -0.0880(3) 0.09651(18) 0.0353(8) Uani 1 1 d .
H23 H 0.2142 -0.1324 0.1376 0.042 Uiso 1 1 calc R
C24 C 0.24527(18) 0.0532(3) 0.09961(16) 0.0265(7) Uani 1 1 d .
C25 C 0.25104(19) 0.1332(3) 0.16844(16) 0.0297(7) Uani 1 1 d .
C26 C 0.25910(19) 0.3810(3) 0.40551(17) 0.0308(7) Uani 1 1 d .
N1 N 0.13468(16) 0.3484(3) 0.23663(13) 0.0304(6) Uani 1 1 d .
N2 N 0.38750(16) 0.3149(3) 0.29489(13) 0.0298(6) Uani 1 1 d .
N3 N -0.03635(16) 0.5171(3) 0.10482(14) 0.0328(6) Uani 1 1 d .
H3A H -0.0899 0.5046 0.0924 0.039 Uiso 1 1 calc R
N4 N 0.52397(16) 0.0343(3) 0.38904(15) 0.0383(7) Uani 1 1 d .
H4 H 0.5775 0.0251 0.4036 0.046 Uiso 1 1 calc R
O1 O 0.26323(13) 0.2660(2) 0.16617(11) 0.0330(5) Uani 1 1 d .
O1W O 0.27844(15) 0.5751(2) 0.21746(13) 0.0455(6) Uani 1 1 d .
H1WA H 0.2761 0.6349 0.2501 0.055 Uiso 1 1 d R
H1WB H 0.2392 0.5906 0.1807 0.055 Uiso 1 1 d R
O2 O 0.24419(16) 0.0739(2) 0.22500(12) 0.0436(6) Uani 1 1 d .
O3 O 0.26095(14) 0.4557(2) 0.35063(11) 0.0352(5) Uani 1 1 d .
O4 O 0.26256(16) 0.2509(2) 0.40491(12) 0.0459(6) Uani 1 1 d .
O5 O 0.07130(14) 0.6426(2) 0.07901(14) 0.0496(7) Uani 1 1 d .
O6 O 0.40002(16) -0.0731(3) 0.38878(18) 0.0713(9) Uani 1 1 d .
Cu1 Cu 0.26215(2) 0.35270(4) 0.261831(19) 0.02712(12) Uani 1 1 d .
O2W O 0.29465(14) 0.4956(2) 0.08107(12) 0.0436(6) Uani 1 1 d .
H2WA H 0.2706 0.5006 0.0366 0.052 Uiso 1 1 d R
H2WB H 0.2810 0.4196 0.0987 0.052 Uiso 1 1 d R
O3W O 0.22241(14) -0.0088(2) 0.43218(13) 0.0476(6) Uani 1 1 d .
H3WA H 0.2444 -0.0623 0.4055 0.057 Uiso 1 1 d R
H3WB H 0.2356 0.0753 0.4255 0.057 Uiso 1 1 d R
O4W O 0.25613(17) -0.1805(3) 0.29639(16) 0.0634(8) Uani 1 1 d .
H4WA H 0.3071 -0.1802 0.3194 0.076 Uiso 1 1 d R
H4WB H 0.2467 -0.1082 0.2699 0.076 Uiso 1 1 d 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'
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'
Cu Cu 0.3201 1.2651 '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
N1 C1 C2 121.8(3) . .
C3 C2 C1 120.0(3) . .
C2 C3 C4 119.1(3) . .
C3 C4 C5 117.8(3) . .
C3 C4 N3 118.5(3) . .
C5 C4 N3 123.7(3) . .
N1 C5 C4 123.3(3) . .
O5 C6 N3 122.5(3) . .
O5 C6 C7 123.9(3) . .
N3 C6 C7 113.6(3) . .
C6 C7 C8 113.5(3) . .
C9 C8 C7 113.5(3) . .
C9 C9 C8 112.7(3) 3_575 .
C10 C10 C11 113.0(3) 3_646 .
C12 C11 C10 111.8(3) . .
C11 C12 C13 113.3(3) . .
O6 C13 N4 122.8(3) . .
O6 C13 C12 122.8(3) . .
N4 C13 C12 114.4(3) . .
N2 C14 C15 122.4(3) . .
C16 C15 C14 118.1(3) . .
C16 C15 N4 118.6(3) . .
C14 C15 N4 123.4(3) . .
C15 C16 C17 119.4(3) . .
C18 C17 C16 119.1(3) . .
N2 C18 C17 122.4(3) . .
C24 C19 C20 121.7(3) . .
C19 C20 C21 118.8(3) . .
C19 C20 C26 120.0(3) . 4_565
C21 C20 C26 121.2(3) . 4_565
C22 C21 C20 120.1(3) . .
C23 C22 C21 120.3(3) . .
C22 C23 C24 120.8(3) . .
C19 C24 C23 118.3(3) . .
C19 C24 C25 121.4(3) . .
C23 C24 C25 120.2(3) . .
O2 C25 O1 121.6(3) . .
O2 C25 C24 121.1(3) . .
O1 C25 C24 117.3(3) . .
O4 C26 O3 123.3(3) . .
O4 C26 C20 120.0(3) . 4_566
O3 C26 C20 116.7(3) . 4_566
C1 N1 C5 118.1(3) . .
C1 N1 Cu1 122.9(2) . .
C5 N1 Cu1 118.9(2) . .
C18 N2 C14 118.6(3) . .
C18 N2 Cu1 122.7(2) . .
C14 N2 Cu1 118.7(2) . .
C6 N3 C4 127.4(3) . .
C13 N4 C15 128.3(3) . .
C25 O1 Cu1 110.48(18) . .
C26 O3 Cu1 115.2(2) . .
O3 Cu1 O1 174.24(9) . .
O3 Cu1 N1 90.85(10) . .
O1 Cu1 N1 89.14(9) . .
O3 Cu1 N2 91.10(10) . .
O1 Cu1 N2 90.12(9) . .
N1 Cu1 N2 167.72(10) . .
O3 Cu1 O1W 82.50(9) . .
O1 Cu1 O1W 91.78(8) . .
N1 Cu1 O1W 97.08(9) . .
N2 Cu1 O1W 95.19(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.335(4) .
C1 C2 1.378(5) .
C2 C3 1.368(5) .
C3 C4 1.381(4) .
C4 C5 1.385(4) .
C4 N3 1.400(4) .
C5 N1 1.338(4) .
C6 O5 1.209(4) .
C6 N3 1.370(4) .
C6 C7 1.509(4) .
C7 C8 1.524(4) .
C8 C9 1.522(4) .
C9 C9 1.517(6) 3_575
C10 C10 1.518(6) 3_646
C10 C11 1.525(4) .
C11 C12 1.514(5) .
C12 C13 1.520(5) .
C13 O6 1.218(4) .
C13 N4 1.357(4) .
C14 N2 1.342(4) .
C14 C15 1.388(4) .
C15 C16 1.380(4) .
C15 N4 1.410(4) .
C16 C17 1.382(5) .
C17 C18 1.370(5) .
C18 N2 1.335(4) .
C19 C24 1.382(4) .
C19 C20 1.389(4) .
C20 C21 1.393(4) .
C20 C26 1.493(4) 4_565
C21 C22 1.381(4) .
C22 C23 1.376(4) .
C23 C24 1.395(4) .
C24 C25 1.497(4) .
C25 O2 1.238(3) .
C25 O1 1.291(4) .
C26 O4 1.249(4) .
C26 O3 1.267(3) .
C26 C20 1.493(4) 4_566
N1 Cu1 2.025(3) .
N2 Cu1 2.032(3) .
O1 Cu1 1.995(2) .
O1W Cu1 2.328(2) .
O3 Cu1 1.953(2) .
