#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008545.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2008545
loop_
_publ_author_name
'Zhang, C.'
'Sun, J.'
'Kong, X.'
'Zhao, C.'
_publ_section_title
;
 An oxamidato-bridged binuclear imidazole--copper(II) complex
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              873
_journal_page_last               875
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu2 (C8 H16 N4 O2) (N O3)2 (C3 N2 H4)2]'
_chemical_formula_moiety         'C14 H24 Cu2 N10 O8'
_chemical_formula_sum            'C14 H24 Cu2 N10 O8'
_chemical_formula_weight         587.50
_chemical_name_systematic
;
\m-[N,N'-bis(3-aminopropyl)-oxamidato(2-)]-N,N',O':N'',N''',O-bis[(nitrato-O)
(imidazole-N^3^)copper(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.00(2)
_cell_angle_beta                 92.92(2)
_cell_angle_gamma                105.17(2)
_cell_formula_units_Z            1
_cell_length_a                   7.898(2)
_cell_length_b                   10.188(3)
_cell_length_c                   7.064(2)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      18.28
_cell_volume                     544.9(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       AFC-7R
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2696
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.29
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.0
_exptl_absorpt_correction_T_max  0.670
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_type   'azimuthal scans'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.65
_refine_ls_hydrogen_treatment    riding
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2513
_refine_ls_R_factor_gt           0.027
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.040
_reflns_number_gt                2328
_reflns_number_total             2513
_reflns_threshold_expression     I>3\s(I)
_[local]_cod_data_source_file    cf1295.cif
_[local]_cod_data_source_block   I
_cod_original_cell_volume        544.9(2)
_cod_database_code               2008545
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_type_symbol
Cu 0.72637(3) 0.31724(3) 0.32617(4) 0.0266 Uani Cu
O1 0.7977(2) 0.5162(2) 0.4050(3) 0.0335 Uani O
O2 0.6183(3) 0.2454(2) 0.6641(3) 0.0499 Uani O
O3 0.6987(3) 0.0989(2) 0.8259(3) 0.0513 Uani O
O4 0.8179(3) 0.3152(2) 0.8999(4) 0.0530 Uani O
N1 0.9666(3) 0.3268(2) 0.4265(3) 0.0268 Uani N
N2 0.6586(3) 0.1150(2) 0.2515(3) 0.0313 Uani N
N3 0.5036(3) 0.3406(2) 0.2105(3) 0.0291 Uani N
N4 0.3087(3) 0.4462(2) 0.1252(3) 0.0334 Uani N
N5 0.7110(3) 0.2198(2) 0.7947(3) 0.0375 Uani N
C1 1.0493(3) 0.4465(2) 0.5068(3) 0.0264 Uani C
C2 1.0538(3) 0.2171(3) 0.4371(4) 0.0320 Uani C
C3 0.9622(4) 0.0939(3) 0.2981(4) 0.0330 Uani C
C4 0.7710(3) 0.0342(2) 0.3338(3) 0.0315 Uani C
C5 0.4548(3) 0.4555(3) 0.2332(4) 0.0307 Uani C
C6 0.3793(4) 0.2554(3) 0.0784(4) 0.0361 Uani C
C7 0.2589(4) 0.3207(3) 0.0247(4) 0.0397 Uani C
H1 1.1695 0.2484 0.4180 0.0432 Uiso H
H2 1.0523 0.1911 0.5736 0.016 Uiso H
H3 1.0218 0.0249 0.3033 0.0390 Uiso H
H4 0.9647 0.1247 0.1649 0.0482 Uiso H
H5 0.7500 0.0304 0.4579 0.0371 Uiso H
H6 0.7355 -0.0600 0.2833 0.0456 Uiso H
H7 0.3915 0.1919 0.0438 0.0379 Uiso H
H8 0.1663 0.2922 -0.0670 0.0456 Uiso H
H9 0.2561 0.5119 0.1198 0.0456 Uiso H
H10 0.5084 0.5362 0.3122 0.0432 Uiso H
H11 0.6588 0.1120 0.1325 3.5972 Uiso H#
H12 0.5579 0.0854 0.2839 3.5972 Uiso H#
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu 0.0193(2) 0.0245(2) 0.0343(2) -0.00030(10) -0.00470(10) 0.00530(10)
O1 0.0218(8) 0.0268(9) 0.0500(10) -0.0024(7) -0.0098(7) 0.0071(7)
O2 0.0420(10) 0.069(2) 0.0420(10) 0.0110(10) 0.0017(9) 0.0200(10)
O3 0.067(2) 0.0380(10) 0.0480(10) 0.0042(9) 0.0030(10) 0.0120(10)
O4 0.0430(10) 0.0430(10) 0.0700(10) -0.0020(10) -0.0130(10) 0.0118(10)
N1 0.0207(10) 0.0242(9) 0.0350(10) 0.0010(8) -0.0029(8) 0.0069(8)
N2 0.0300(10) 0.0270(10) 0.0350(10) 0.0021(8) -0.0068(9) 0.0054(9)
N3 0.0222(10) 0.0320(10) 0.0320(10) 0.0018(8) -0.0029(8) 0.0066(8)
N4 0.0260(10) 0.0400(10) 0.0380(10) 0.0083(9) 0.0016(9) 0.0144(9)
N5 0.0340(10) 0.0430(10) 0.0360(10) 0.0052(10) 0.0073(9) 0.0110(10)
C1 0.0200(10) 0.0270(10) 0.0320(10) 0.0034(9) -0.0004(9) 0.0066(9)
C2 0.0250(10) 0.0260(10) 0.0450(10) 0.0013(10) -0.0050(10) 0.0087(10)
C3 0.0370(10) 0.0270(10) 0.0370(10) -0.0010(10) -0.0010(10) 0.0120(10)
C4 0.0360(10) 0.0230(10) 0.0330(10) 0.0024(9) -0.0050(10) 0.0061(10)
C5 0.0250(10) 0.0340(10) 0.0330(10) 0.0027(10) -0.0004(9) 0.0087(10)
C6 0.0310(10) 0.0340(10) 0.0400(10) -0.0060(10) -0.0090(10) 0.0070(10)
C7 0.0310(10) 0.046(2) 0.0380(10) 0.0030(10) -0.0090(10) 0.0080(10)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C ' 0.003 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H 0.000 0.000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N 0.006 0.003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu 0.320 1.265 '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_publ_flag
O1 Cu O2 95.49(8) y
O1 Cu N1 83.57(8) y
O1 Cu N2 178.52(7) y
O1 Cu N3 87.93(8) y
O2 Cu N1 87.68(8) y
O2 Cu N2 83.78(8) y
O2 Cu N3 99.02(8) y
N1 Cu N2 95.10(8) y
N1 Cu N3 169.66(8) y
N2 Cu N3 93.45(9) y
Cu O1 C1 111.40(10) y
Cu O2 N5 125.4(2) y
Cu N1 C1 112.7(2) y
Cu N1 C2 129.4(2) y
C1 N1 C2 117.6(2) y
Cu N2 C4 117.7(2) y
Cu N3 C5 124.0(2) y
Cu N3 C6 130.5(2) y
C5 N3 C6 105.1(2) n
C5 N4 C7 108.5(2) n
O2 N5 O3 120.4(3) n
O2 N5 O4 120.6(2) n
O3 N5 O4 119.0(2) n
O1 C1 N1 128.0(2) n
O1 C1 C1 117.2(3) n
N1 C1 C1 114.7(3) n
N1 C2 C3 111.0(2) n
C2 C3 C4 113.2(2) n
N2 C4 C3 110.6(2) n
N3 C5 N4 111.0(2) n
N3 C6 C7 109.6(2) n
N4 C7 C6 105.8(2) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu O1 . 1.977(2) yes
Cu O2 . 2.673(2) yes
Cu N1 . 1.967(2) yes
Cu N2 . 2.003(2) yes
Cu N3 . 1.982(2) yes
O1 C1 2_766 1.279(3) yes
O2 N5 . 1.236(3) n
O3 N5 . 1.250(3) n
O4 N5 . 1.261(3) n
N1 C1 . 1.288(3) yes
N1 C2 . 1.463(3) n
N2 C4 . 1.488(3) n
N3 C5 . 1.324(3) n
N3 C6 . 1.381(3) n
N4 C5 . 1.328(3) n
N4 C7 . 1.358(4) n
C1 C1 2_766 1.504(4) yes
C2 C3 . 1.517(3) n
C3 C4 . 1.516(4) n
C6 C7 . 1.352(4) n