#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:29:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180396 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/65/7206597.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_7206597
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 H8 Cu3 N14 O6'
_chemical_formula_weight         634.94
_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                116.41(3)
_cell_angle_beta                 103.82(3)
_cell_angle_gamma                92.64(3)
_cell_formula_units_Z            1
_cell_length_a                   5.2676(11)
_cell_length_b                   10.446(2)
_cell_length_c                   10.739(2)
_cell_measurement_temperature    293(2)
_cell_volume                     506.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5370
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.79
_exptl_absorpt_coefficient_mu    3.192
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             313
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0269
_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)+(0.0324P)²+0.3113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                2044
_reflns_number_total             2307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00914h.txt
_cod_data_source_block           2
_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_original_cell_volume        506.00(18)
_cod_database_code               7206597
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 0.51295(6) 0.19675(3) 0.59269(3) 0.02362(11) Uani 1 1 d .
Cu2 Cu 0.0000 0.0000 0.5000 0.02339(12) Uani 1 2 d S
N1 N 0.7112(4) 0.4844(2) 0.7018(2) 0.0235(4) Uani 1 1 d .
N2 N 0.1624(4) 0.1340(2) 0.4434(2) 0.0245(4) Uani 1 1 d .
N3 N 0.0536(4) 0.2182(3) 0.4083(3) 0.0318(5) Uani 1 1 d .
N4 N -0.0435(6) 0.2965(4) 0.3740(4) 0.0631(10) Uani 1 1 d .
N5 N 0.3741(4) 0.0292(2) 0.6177(2) 0.0215(4) Uani 1 1 d .
N6 N 0.4241(4) 0.0340(2) 0.7366(2) 0.0293(5) Uani 1 1 d .
N7 N 0.4729(7) 0.0350(4) 0.8456(3) 0.0587(8) Uani 1 1 d .
C1 C 0.5959(6) 0.6030(3) 0.7336(3) 0.0337(6) Uani 1 1 d .
H1A H 0.4404 0.6006 0.6690 0.040 Uiso 1 1 calc R
C2 C 0.7091(7) 0.7276(3) 0.8621(4) 0.0417(7) Uani 1 1 d .
H2A H 0.6282 0.8092 0.8855 0.050 Uiso 1 1 calc R
C3 C 0.9419(7) 0.7314(3) 0.9559(3) 0.0437(8) Uani 1 1 d .
H3A H 1.0189 0.8152 1.0432 0.052 Uiso 1 1 calc R
C4 C 1.0607(6) 0.6095(3) 0.9194(3) 0.0331(6) Uani 1 1 d .
H4A H 1.2215 0.6123 0.9807 0.040 Uiso 1 1 calc R
C5 C 0.9407(5) 0.4831(3) 0.7919(3) 0.0245(5) Uani 1 1 d .
C6 C 1.0508(5) 0.3435(3) 0.7565(3) 0.0238(5) Uani 1 1 d .
O1 O 0.5925(4) 0.3670(2) 0.5731(2) 0.0304(4) Uani 1 1 d .
O2 O 0.8834(3) 0.22455(19) 0.7006(2) 0.0262(4) Uani 1 1 d .
O3 O 1.2942(4) 0.3532(2) 0.7880(2) 0.0347(5) 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'
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
O1 Cu1 O2 89.74(8) . .
O1 Cu1 N2 92.45(9) . .
O2 Cu1 N2 166.27(8) . .
O1 Cu1 N5 170.74(8) . .
O2 Cu1 N5 97.49(8) . .
N2 Cu1 N5 81.91(9) . .
O1 Cu1 Cu2 130.99(6) . .
O2 Cu1 Cu2 139.17(6) . .
N2 Cu1 Cu2 41.42(7) . .
N5 Cu1 Cu2 41.72(6) . .
N2 Cu2 N2 180.00(8) . 2_556
N2 Cu2 N5 82.36(9) . .
N2 Cu2 N5 97.64(9) 2_556 .
N2 Cu2 N5 97.64(9) . 2_556
N2 Cu2 N5 82.36(9) 2_556 2_556
N5 Cu2 N5 180.0 . 2_556
N2 Cu2 Cu1 138.63(6) . 2_556
N2 Cu2 Cu1 41.37(6) 2_556 2_556
N5 Cu2 Cu1 137.77(6) . 2_556
N5 Cu2 Cu1 42.23(6) 2_556 2_556
N2 Cu2 Cu1 41.37(6) . .
N2 Cu2 Cu1 138.63(6) 2_556 .
N5 Cu2 Cu1 42.23(6) . .
N5 Cu2 Cu1 137.77(6) 2_556 .
Cu1 Cu2 Cu1 180.0 2_556 .
C1 N1 O1 116.6(2) . .
C1 N1 C5 122.3(2) . .
O1 N1 C5 121.0(2) . .
N3 N2 Cu1 121.81(19) . .
N3 N2 Cu2 126.46(18) . .
Cu1 N2 Cu2 97.22(10) . .
N4 N3 N2 178.4(3) . .
N6 N5 Cu2 121.19(17) . .
N6 N5 Cu1 121.42(17) . .
Cu2 N5 Cu1 96.05(9) . .
N7 N6 N5 178.2(3) . .
N1 C1 C2 119.8(3) . .
N1 C1 H1A 120.1 . .
C2 C1 H1A 120.1 . .
C3 C2 C1 119.9(3) . .
C3 C2 H2A 120.1 . .
C1 C2 H2A 120.1 . .
C2 C3 C4 119.5(3) . .
C2 C3 H3A 120.3 . .
C4 C3 H3A 120.3 . .
C3 C4 C5 120.2(3) . .
C3 C4 H4A 119.9 . .
C5 C4 H4A 119.9 . .
N1 C5 C4 118.4(2) . .
N1 C5 C6 120.1(2) . .
C4 C5 C6 121.4(2) . .
O3 C6 O2 125.1(2) . .
O3 C6 C5 117.3(2) . .
O2 C6 C5 117.6(2) . .
N1 O1 Cu1 112.58(14) . .
C6 O2 Cu1 124.14(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9204(18) .
Cu1 O2 1.9500(19) .
Cu1 N2 1.987(2) .
Cu1 N5 2.016(2) .
Cu1 Cu2 2.9832(13) .
Cu2 N2 1.989(2) .
Cu2 N2 1.989(2) 2_556
Cu2 N5 1.996(2) .
Cu2 N5 1.996(2) 2_556
Cu2 Cu1 2.9832(13) 2_556
N1 C1 1.346(3) .
N1 O1 1.347(3) .
N1 C5 1.361(3) .
N2 N3 1.217(3) .
N3 N4 1.133(3) .
N5 N6 1.217(3) .
N6 N7 1.133(3) .
C1 C2 1.375(4) .
C1 H1A 0.9300 .
C2 C3 1.375(5) .
C2 H2A 0.9300 .
C3 C4 1.384(4) .
C3 H3A 0.9300 .
C4 C5 1.385(4) .
C4 H4A 0.9300 .
C5 C6 1.516(4) .
C6 O3 1.232(3) .
C6 O2 1.290(3) .
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 Cu1 Cu2 N2 25.92(12) . .
O2 Cu1 Cu2 N2 -159.08(13) . .
N5 Cu1 Cu2 N2 -162.13(13) . .
O1 Cu1 Cu2 N2 -154.08(12) . 2_556
O2 Cu1 Cu2 N2 20.92(13) . 2_556
N2 Cu1 Cu2 N2 180.0 . 2_556
N5 Cu1 Cu2 N2 17.87(13) . 2_556
O1 Cu1 Cu2 N5 -171.95(12) . .
O2 Cu1 Cu2 N5 3.05(11) . .
N2 Cu1 Cu2 N5 162.13(13) . .
O1 Cu1 Cu2 N5 8.05(12) . 2_556
O2 Cu1 Cu2 N5 -176.95(11) . 2_556
N2 Cu1 Cu2 N5 -17.87(13) . 2_556
N5 Cu1 Cu2 N5 180.0 . 2_556
O1 Cu1 Cu2 Cu1 -113(100) . 2_556
O2 Cu1 Cu2 Cu1 62(100) . 2_556
N2 Cu1 Cu2 Cu1 -139(100) . 2_556
N5 Cu1 Cu2 Cu1 59(100) . 2_556
O1 Cu1 N2 N3 -19.1(2) . .
O2 Cu1 N2 N3 -118.1(3) . .
N5 Cu1 N2 N3 153.5(2) . .
Cu2 Cu1 N2 N3 141.6(3) . .
O1 Cu1 N2 Cu2 -160.72(9) . .
O2 Cu1 N2 Cu2 100.3(3) . .
N5 Cu1 N2 Cu2 11.90(8) . .
N2 Cu2 N2 N3 -116(100) 2_556 .
N5 Cu2 N2 N3 -151.0(3) . .
N5 Cu2 N2 N3 29.0(3) 2_556 .
Cu1 Cu2 N2 N3 41.0(3) 2_556 .
Cu1 Cu2 N2 N3 -139.0(3) . .
N2 Cu2 N2 Cu1 23(100) 2_556 .
N5 Cu2 N2 Cu1 -12.01(8) . .
N5 Cu2 N2 Cu1 167.99(8) 2_556 .
Cu1 Cu2 N2 Cu1 180.0 2_556 .
Cu1 N2 N3 N4 73(13) . .
Cu2 N2 N3 N4 -157(13) . .
N2 Cu2 N5 N6 144.4(2) . .
N2 Cu2 N5 N6 -35.6(2) 2_556 .
N5 Cu2 N5 N6 96(100) 2_556 .
Cu1 Cu2 N5 N6 -47.4(2) 2_556 .
Cu1 Cu2 N5 N6 132.6(2) . .
N2 Cu2 N5 Cu1 11.81(8) . .
N2 Cu2 N5 Cu1 -168.19(8) 2_556 .
N5 Cu2 N5 Cu1 -36(100) 2_556 .
Cu1 Cu2 N5 Cu1 180.0 2_556 .
O1 Cu1 N5 N6 -91.4(5) . .
O2 Cu1 N5 N6 49.6(2) . .
N2 Cu1 N5 N6 -144.3(2) . .
Cu2 Cu1 N5 N6 -132.5(2) . .
O1 Cu1 N5 Cu2 41.0(5) . .
O2 Cu1 N5 Cu2 -177.99(7) . .
N2 Cu1 N5 Cu2 -11.83(8) . .
Cu2 N5 N6 N7 111(10) . .
Cu1 N5 N6 N7 -128(10) . .
O1 N1 C1 C2 -178.9(3) . .
C5 N1 C1 C2 -0.9(4) . .
N1 C1 C2 C3 1.3(5) . .
C1 C2 C3 C4 0.3(5) . .
C2 C3 C4 C5 -2.3(5) . .
C1 N1 C5 C4 -1.1(4) . .
O1 N1 C5 C4 176.8(2) . .
C1 N1 C5 C6 175.3(2) . .
O1 N1 C5 C6 -6.8(3) . .
C3 C4 C5 N1 2.7(4) . .
C3 C4 C5 C6 -173.6(3) . .
N1 C5 C6 O3 144.5(2) . .
C4 C5 C6 O3 -39.2(4) . .
N1 C5 C6 O2 -38.0(3) . .
C4 C5 C6 O2 138.3(3) . .
C1 N1 O1 Cu1 -125.5(2) . .
C5 N1 O1 Cu1 56.5(3) . .
O2 Cu1 O1 N1 -53.96(16) . .
N2 Cu1 O1 N1 139.60(17) . .
N5 Cu1 O1 N1 87.4(5) . .
Cu2 Cu1 O1 N1 122.78(14) . .
O3 C6 O2 Cu1 -158.4(2) . .
C5 C6 O2 Cu1 24.3(3) . .
O1 Cu1 O2 C6 15.5(2) . .
N2 Cu1 O2 C6 114.8(4) . .
N5 Cu1 O2 C6 -158.7(2) . .
Cu2 Cu1 O2 C6 -160.73(16) . .
