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#$Date: 2016-03-26 17:29:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180396 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/65/7206596.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_7206596
loop_
_publ_author_name
'Gao, Qian'
'Xie, Ya-Bo'
'Thorstad, Melissa'
'Sun, Ji-Hong'
'Cui, Yue'
'Zhou, Hong-Cai'
_publ_section_title
;
 Two azido-bridged copper(ii) coordination polymers with
 isonicotinate-N-oxide and picolinate-N-oxide acting as co-ligands
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              6787
_journal_paper_doi               10.1039/c0ce00914h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C12 H12 Cl0 Cu3 N14 O8'
_chemical_formula_weight         670.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                108.461(5)
_cell_angle_beta                 94.233(5)
_cell_angle_gamma                110.179(3)
_cell_formula_units_Z            1
_cell_length_a                   6.5724(15)
_cell_length_b                   8.922(2)
_cell_length_c                   10.621(4)
_cell_measurement_temperature    296(2)
_cell_volume                     542.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0103
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2772
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    2.989
_exptl_absorpt_correction_T_max  0.5340
_exptl_absorpt_correction_T_min  0.4675
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             333
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         1890
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0224
_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)+(0.0368P)²+0.1980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0620
_reflns_number_gt                1761
_reflns_number_total             1890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00914h.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               7206596
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
Cu1 Cu 0.5000 0.5000 0.5000 0.02598(12) Uani 1 2 d S
Cu2 Cu 0.42494(4) 0.80625(3) 0.45366(2) 0.02466(11) Uani 1 1 d .
O4 O 0.7671(3) 0.7800(2) 0.50225(17) 0.0332(4) Uani 1 1 d D
N1 N 0.2947(3) 0.6246(2) 0.52664(19) 0.0261(4) Uani 1 1 d .
N2 N 0.2230(3) 0.6548(2) 0.6306(2) 0.0298(4) Uani 1 1 d .
N3 N 0.1525(4) 0.6810(3) 0.7260(3) 0.0485(6) Uani 1 1 d .
N4 N 0.4702(4) 1.0053(2) 0.61955(19) 0.0305(4) Uani 1 1 d .
N5 N 0.5480(3) 1.0280(2) 0.7347(2) 0.0281(4) Uani 1 1 d .
N6 N 0.6157(4) 1.0512(3) 0.8437(2) 0.0433(6) Uani 1 1 d .
N7 N 0.1055(3) 0.2010(2) -0.19123(18) 0.0299(4) Uani 1 1 d .
C1 C 0.3501(4) 0.4897(3) 0.2309(2) 0.0241(5) Uani 1 1 d .
C2 C 0.2701(4) 0.3885(3) 0.0810(2) 0.0230(4) Uani 1 1 d .
C3 C 0.2247(4) 0.4651(3) -0.0058(2) 0.0252(5) Uani 1 1 d .
H3 H 0.2496 0.5811 0.0277 0.030 Uiso 1 1 calc R
C4 C 0.1426(4) 0.3698(3) -0.1417(2) 0.0287(5) Uani 1 1 d .
H4 H 0.1122 0.4217 -0.2000 0.034 Uiso 1 1 calc R
C5 C 0.1574(4) 0.1261(3) -0.1092(2) 0.0337(5) Uani 1 1 d .
H5 H 0.1377 0.0113 -0.1452 0.040 Uiso 1 1 calc R
C6 C 0.2391(4) 0.2168(3) 0.0268(2) 0.0303(5) Uani 1 1 d .
H6 H 0.2737 0.1636 0.0828 0.036 Uiso 1 1 calc R
O1 O 0.3517(3) 0.6388(2) 0.26975(15) 0.0327(4) Uani 1 1 d .
O2 O 0.4084(3) 0.4185(2) 0.30224(15) 0.0319(4) Uani 1 1 d .
O3 O 0.0165(3) 0.1116(2) -0.32056(16) 0.0441(5) Uani 1 1 d .
H4B H 0.833(5) 0.866(3) 0.575(2) 0.064(10) Uiso 1 1 d D
H4C H 0.821(5) 0.798(4) 0.436(2) 0.054(10) 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'
Cl Cl 0.1484 0.1585 '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'
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'
H H 0.0000 0.0000 '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 Cu1 O2 180 . 2_666
O2 Cu1 N1 88.70(7) . 2_666
O2 Cu1 N1 91.30(7) 2_666 2_666
O2 Cu1 N1 91.30(7) . .
O2 Cu1 N1 88.70(7) 2_666 .
N1 Cu1 N1 180.00(11) 2_666 .
O1 Cu2 N1 91.83(8) . .
O1 Cu2 N4 166.47(7) . .
N1 Cu2 N4 97.56(8) . .
O1 Cu2 N4 89.21(7) . 2_676
N1 Cu2 N4 174.41(8) . 2_676
N4 Cu2 N4 80.53(9) . 2_676
O1 Cu2 O4 92.21(7) . .
N1 Cu2 O4 86.72(7) . .
N4 Cu2 O4 98.00(8) . .
N4 Cu2 O4 98.73(8) 2_676 .
O1 Cu2 Cu2 128.63(5) . 2_676
N1 Cu2 Cu2 137.86(6) . 2_676
N4 Cu2 Cu2 40.54(5) . 2_676
N4 Cu2 Cu2 39.99(6) 2_676 2_676
O4 Cu2 Cu2 101.00(4) . 2_676
Cu2 O4 H4B 102(2) . .
Cu2 O4 H4C 99(2) . .
H4B O4 H4C 110(3) . .
N2 N1 Cu2 120.86(15) . .
N2 N1 Cu1 120.98(15) . .
Cu2 N1 Cu1 102.92(9) . .
N3 N2 N1 178.7(3) . .
N5 N4 Cu2 126.69(16) . .
N5 N4 Cu2 120.51(16) . 2_676
Cu2 N4 Cu2 99.47(9) . 2_676
N6 N5 N4 177.8(2) . .
O3 N7 C5 120.7(2) . .
O3 N7 C4 118.9(2) . .
C5 N7 C4 120.4(2) . .
O2 C1 O1 127.3(2) . .
O2 C1 C2 117.28(19) . .
O1 C1 C2 115.41(19) . .
C3 C2 C6 118.5(2) . .
C3 C2 C1 120.3(2) . .
C6 C2 C1 121.2(2) . .
C4 C3 C2 119.9(2) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
N7 C4 C3 120.4(2) . .
N7 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
N7 C5 C6 120.7(2) . .
N7 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C5 C6 C2 119.9(2) . .
C5 C6 H6 120.1 . .
C2 C6 H6 120.1 . .
C1 O1 Cu2 128.86(15) . .
C1 O2 Cu1 129.39(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.9614(17) .
Cu1 O2 1.9614(17) 2_666
Cu1 N1 2.0072(19) 2_666
Cu1 N1 2.0072(19) .
Cu2 O1 1.9483(17) .
Cu2 N1 1.9740(18) .
Cu2 N4 1.981(2) .
Cu2 N4 2.0035(19) 2_676
Cu2 O4 2.376(2) .
Cu2 Cu2 3.0403(9) 2_676
O4 H4B 0.848(10) .
O4 H4C 0.843(10) .
N1 N2 1.220(3) .
N2 N3 1.137(3) .
N4 N5 1.216(3) .
N4 Cu2 2.0035(19) 2_676
N5 N6 1.136(3) .
N7 O3 1.316(2) .
N7 C5 1.343(3) .
N7 C4 1.353(3) .
C1 O2 1.246(3) .
C1 O1 1.258(3) .
C1 C2 1.505(3) .
C2 C3 1.380(3) .
C2 C6 1.389(3) .
C3 C4 1.375(3) .
C3 H3 0.9300 .
C4 H4 0.9300 .
C5 C6 1.370(3) .
C5 H5 0.9300 .
C6 H6 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
O4 H4B O3 0.848(10) 1.982(18) 2.767(2) 153(3) 1_666
O4 H4C O3 0.843(10) 1.878(13) 2.706(2) 167(3) 2_665
O4 H4C N7 0.843(10) 2.685(13) 3.508(3) 166(3) 2_665
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_4
O1 Cu2 N1 N2 -153.85(19) . .
N4 Cu2 N1 N2 16.4(2) . .
N4 Cu2 N1 N2 -53.2(8) 2_676 .
O4 Cu2 N1 N2 114.04(18) . .
Cu2 Cu2 N1 N2 11.2(2) 2_676 .
O1 Cu2 N1 Cu1 67.38(9) . .
N4 Cu2 N1 Cu1 -122.39(9) . .
N4 Cu2 N1 Cu1 168.0(7) 2_676 .
O4 Cu2 N1 Cu1 -24.74(8) . .
Cu2 Cu2 N1 Cu1 -127.53(6) 2_676 .
O2 Cu1 N1 N2 154.76(18) . .
O2 Cu1 N1 N2 -25.24(18) 2_666 .
N1 Cu1 N1 N2 70(31) 2_666 .
O2 Cu1 N1 Cu2 -66.52(9) . .
O2 Cu1 N1 Cu2 113.48(9) 2_666 .
N1 Cu1 N1 Cu2 -152(31) 2_666 .
Cu2 N1 N2 N3 113(11) . .
Cu1 N1 N2 N3 -116(11) . .
O1 Cu2 N4 N5 178.9(3) . .
N1 Cu2 N4 N5 45.3(2) . .
N4 Cu2 N4 N5 -140.0(3) 2_676 .
O4 Cu2 N4 N5 -42.4(2) . .
Cu2 Cu2 N4 N5 -140.0(3) 2_676 .
O1 Cu2 N4 Cu2 -41.1(4) . 2_676
N1 Cu2 N4 Cu2 -174.69(9) . 2_676
N4 Cu2 N4 Cu2 0.0 2_676 2_676
O4 Cu2 N4 Cu2 97.58(8) . 2_676
Cu2 N4 N5 N6 -139(6) . .
Cu2 N4 N5 N6 89(6) 2_676 .
O2 C1 C2 C3 -173.3(2) . .
O1 C1 C2 C3 6.1(3) . .
O2 C1 C2 C6 7.1(3) . .
O1 C1 C2 C6 -173.5(2) . .
C6 C2 C3 C4 2.5(3) . .
C1 C2 C3 C4 -177.16(19) . .
O3 N7 C4 C3 176.6(2) . .
C5 N7 C4 C3 -2.9(3) . .
C2 C3 C4 N7 0.1(3) . .
O3 N7 C5 C6 -176.5(2) . .
C4 N7 C5 C6 3.0(4) . .
N7 C5 C6 C2 -0.4(4) . .
C3 C2 C6 C5 -2.3(4) . .
C1 C2 C6 C5 177.3(2) . .
O2 C1 O1 Cu2 -4.6(4) . .
C2 C1 O1 Cu2 176.00(14) . .
N1 Cu2 O1 C1 -34.8(2) . .
N4 Cu2 O1 C1 -168.9(3) . .
N4 Cu2 O1 C1 150.6(2) 2_676 .
O4 Cu2 O1 C1 51.9(2) . .
Cu2 Cu2 O1 C1 157.92(17) 2_676 .
O1 C1 O2 Cu1 5.6(4) . .
C2 C1 O2 Cu1 -175.01(14) . .
O2 Cu1 O2 C1 175(100) 2_666 .
N1 Cu1 O2 C1 -147.4(2) 2_666 .
N1 Cu1 O2 C1 32.6(2) . .
