#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:43:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179303 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/00/4320075.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_4320075
loop_
_publ_author_name
'Raúl Chiozzone'
'Ricardo González'
'Carlos Kremer'
'Giovanni De Munno'
'Donatella Armentano'
'Joan Cano'
'Francesc Lloret'
'Miguel Julve'
'Juan Faus'
_publ_contact_author
;
     Prof. G. De Munno
     Dipartimento di Chimica
     Universitá della Calabria
     I-87030 Arcavacata di Rende, Cosenza
     Italy
;
_publ_contact_author_email       demunno@unical.it
_publ_contact_author_fax         '+39 0984 492044'
_publ_contact_author_phone       '+39 0984 492068'
_publ_section_title
;
 Heterobimetallic Oxalato-Bridged CuIIReIV Complexes. Synthesis, Crystal
 Structure and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4242
_journal_page_last               4249
_journal_paper_doi               10.1021/ic010174x
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        'chemical synthesis'
_chemical_formula_sum            'C26 H16 Cl4 Cu N4 O4 Re'
_chemical_formula_weight         840.0
_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'
_cell_angle_alpha                102.09(2)
_cell_angle_beta                 109.42(2)
_cell_angle_gamma                107.11(2)
_cell_formula_units_Z            2
_cell_length_a                   9.776(2)
_cell_length_b                   11.744(3)
_cell_length_c                   14.183(3)
_cell_measurement_radiation      'Mo K\a'
_cell_measurement_temperature    295
_cell_measurement_wavelength     0.710730
_cell_volume                     1379.8(7)
_computing_cell_refinement       'Bruker P3/V'
_computing_data_collection       'Bruker P3/V,(VMS vers 4.21/V, 1990)'
_computing_data_reduction
'Bruker SHELXTL-PLUS,(VMS vers 4.21/V , 1990)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker SHELXTL-PLUS and PARST'
_computing_structure_refinement  'Bruker SHELXTL-PLUS'
_computing_structure_solution    'Bruker SHELXTL-PLUS'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Bruker R3m/V diffractometer'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  'highly-oriented graphite crystal'
_diffrn_radiation_source         'fine-focus xray_tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.710730
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5434
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    5.582
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.28
_refine_diff_density_min         -1.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.07
_refine_ls_hydrogen_treatment    'riding model with fixed isotropic U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3852
_refine_ls_R_factor_all          5.48
_refine_ls_R_factor_obs          4.05
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(σ²(F)+ 0.0016*F²))'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         6.15
_refine_ls_wR_factor_obs         5.44
_reflns_number_observed          3852
_reflns_number_total             4888
_reflns_observed_criterion       >3s(I)
_cod_data_source_file            ic010174x_1.cif
_cod_data_source_block           (1)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+ 0.0016*F^2^))' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/(\s^2^(F)+
0.0016*F^2^))'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1379.8(5)
_cod_database_code               4320075
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_disorder_group
Re1 1.00 0.03418(4) 0.24827(3) 0.27156(3) 0.0474(1) Uani Re . . .
Cl1 1.00 0.2594(3) 0.4299(2) 0.3768(2) 0.082(1) Uani Cl . . .
Cl2 1.00 -0.0907(4) 0.3375(3) 0.1583(2) 0.108(2) Uani Cl . . .
Cl3 1.00 0.1596(3) 0.1897(2) 0.1649(2) 0.070(1) Uani Cl . . .
Cl4 1.00 -0.0945(4) 0.2889(3) 0.3781(2) 0.093(1) Uani Cl . . .
O1 1.00 0.1154(6) 0.1452(5) 0.3605(4) 0.046(2) Uani O . . .
O2 1.00 -0.1401(6) 0.0691(5) 0.1853(5) 0.050(3) Uani O . . .
C1 1.00 0.0447(8) 0.0245(7) 0.3150(6) 0.039(3) Uani C . . .
C2 1.00 -0.097(1) -0.0198(8) 0.2065(7) 0.051(4) Uani C . . .
O3 1.00 0.0806(8) -0.0532(6) 0.3501(5) 0.066(3) Uani O . . .
O4 1.00 -0.1563(8) -0.1321(6) 0.1514(5) 0.062(3) Uani O . . .
Cu1 1.00 0.0055(1) -0.24798(9) 0.21909(7) 0.0414(4) Uani Cu . . .
N1 1.00 -0.1581(8) -0.3389(6) 0.2611(6) 0.049(3) Uani N . . .
N2 1.00 -0.1377(7) -0.3940(6) 0.0752(5) 0.041(3) Uani N . . .
C3 1.00 -0.163(1) -0.3036(9) 0.3556(7) 0.061(4) Uani C . . .
C4 1.00 -0.285(1) -0.380(1) 0.3736(9) 0.088(5) Uani C . . .
C5 1.00 -0.396(1) -0.491(1) 0.297(1) 0.089(6) Uani C . . .
C6 1.00 -0.392(1) -0.5281(9) 0.1991(8) 0.061(4) Uani C . . .
C7 1.00 -0.502(1) -0.6424(9) 0.113(1) 0.076(5) Uani C . . .
C8 1.00 -0.494(1) -0.6693(9) 0.019(1) 0.067(5) Uani C . . .
C9 1.00 -0.375(1) -0.5880(8) -0.0006(8) 0.055(4) Uani C . . .
C10 1.00 -0.359(1) -0.6092(9) -0.0975(8) 0.059(4) Uani C . . .
C11 1.00 -0.237(1) -0.527(1) -0.1050(8) 0.073(4) Uani C . . .
C12 1.00 -0.128(1) -0.4200(8) -0.0164(7) 0.056(4) Uani C . . .
C13 1.00 -0.2600(9) -0.4770(8) 0.0846(7) 0.049(4) Uani C . . .
C14 1.00 -0.2682(9) -0.4470(7) 0.1842(7) 0.046(4) Uani C . . .
N3 1.00 0.1721(8) -0.1553(6) 0.1788(5) 0.044(3) Uani N . . .
N4 1.00 0.2018(7) -0.2492(6) 0.3393(5) 0.043(3) Uani N . . .
C15 1.00 0.155(1) -0.1130(8) 0.0987(7) 0.058(4) Uani C . . .
C16 1.00 0.283(1) -0.0421(9) 0.0814(8) 0.072(5) Uani C . . .
C17 1.00 0.433(1) -0.0137(9) 0.1534(9) 0.074(5) Uani C . . .
C18 1.00 0.455(1) -0.0554(8) 0.2412(8) 0.057(4) Uani C . . .
C19 1.00 0.608(1) -0.0279(9) 0.3202(9) 0.069(5) Uani C . . .
C20 1.00 0.625(1) -0.071(1) 0.4029(9) 0.071(5) Uani C . . .
C21 1.00 0.489(1) -0.1488(8) 0.4134(7) 0.052(4) Uani C . . .
C22 1.00 0.495(1) -0.1982(9) 0.4964(7) 0.061(4) Uani C . . .
C23 1.00 0.361(1) -0.2699(9) 0.4985(7) 0.062(4) Uani C . . .
C24 1.00 0.217(1) -0.2930(8) 0.4177(7) 0.057(4) Uani C . . .
C25 1.00 0.3371(9) -0.1746(7) 0.3362(6) 0.041(3) Uani C . . .
C26 1.00 0.321(1) -0.1281(7) 0.2497(7) 0.049(3) Uani C . . .
H5 1.00 -0.477(1) -0.544(1) 0.310(1) 0.06 iso H . C5 .
H17 1.00 0.522(1) 0.0352(9) 0.1443(9) 0.06 iso H . C17 .
H12 1.00 -0.040(1) -0.3624(8) -0.0223(7) 0.06 iso H . C12 .
H8 1.00 -0.573(1) -0.7465(9) -0.037(1) 0.06 iso H . C8 .
H19 1.00 0.700(1) 0.0233(9) 0.3149(9) 0.06 iso H . C19 .
H4 1.00 -0.290(1) -0.353(1) 0.4406(9) 0.06 iso H . C4 .
H20 1.00 0.729(1) -0.051(1) 0.4551(9) 0.06 iso H . C20 .
H3 1.00 -0.082(1) -0.2263(9) 0.4092(7) 0.06 iso H . C3 .
H10 1.00 -0.435(1) -0.6839(9) -0.1570(8) 0.06 iso H . C10 .
H22 1.00 0.596(1) -0.1811(9) 0.5508(7) 0.06 iso H . C22 .
H7 1.00 -0.584(1) -0.7007(9) 0.123(1) 0.06 iso H . C7 .
H23 1.00 0.365(1) -0.3029(9) 0.5554(7) 0.06 iso H . C23 .
H15 1.00 0.049(1) -0.1318(8) 0.0495(7) 0.06 iso H . C15 .
H24 1.00 0.122(1) -0.3445(8) 0.4200(7) 0.06 iso H . C24 .
H11 1.00 -0.226(1) -0.540(1) -0.1706(8) 0.06 iso H . C11 .
H16 1.00 0.266(1) -0.0152(9) 0.0206(8) 0.06 iso H . C16 .
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 52 Carbon 0.0020 0.0020 Internat_Tables_Vol_IV_Table_2.3.1
H 32 Hydrogen 0.0000 0.0000 Internat_Tables_Vol_IV_Table_2.3.1
N 8 Nitrogen 0.0040 0.0030 Internat_Tables_Vol_IV_Table_2.3.1
O 8 Oxygen 0.0080 0.0060 Internat_Tables_Vol_IV_Table_2.3.1
Cl 8 Chlorine 0.1320 0.1590 Internat_Tables_Vol_IV_Table_2.3.1
Cu 2 Copper 0.2630 1.2660 Internat_Tables_Vol_IV_Table_2.3.1
Re 2 Rhenium -1.5980 7.2320 Internat_Tables_Vol_IV_Table_2.3.1
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_2
_geom_angle_site_symmetry_3
O1 Re1 O2 78.9(2) . . .
Cl4 Re1 O2 91.4(2) . . .
Cl4 Re1 O1 88.1(2) . . .
Cl3 Re1 O2 85.0(2) . . .
Cl3 Re1 O1 87.9(2) . . .
Cl3 Re1 Cl4 175.1(1) . . .
Cl2 Re1 O2 92.8(2) . . .
Cl2 Re1 O1 171.6(2) . . .
Cl2 Re1 Cl4 90.7(1) . . .
Cl2 Re1 Cl3 92.8(1) . . .
Cl1 Re1 O2 169.5(2) . . .
Cl1 Re1 O1 92.0(2) . . .
Cl1 Re1 Cl4 93.4(1) . . .
Cl1 Re1 Cl3 89.6(1) . . .
Cl1 Re1 Cl2 96.4(1) . . .
Re1 O1 C1 114.9(5) . . .
Re1 O2 C2 113.3(6) . . .
O1 C1 O3 125.7(8) . . .
O1 C1 C2 114.6(7) . . .
C2 C1 O3 119.7(8) . . .
O2 C2 C1 114.1(8) . . .
C1 C2 O4 118.5(8) . . .
O2 C2 O4 127.4(9) . . .
C1 O3 Cu1 114.1(6) . . .
C2 O4 Cu1 112.2(6) . . .
O3 Cu1 O4 69.0(2) . . .
O4 Cu1 N4 148.8(3) . . .
O4 Cu1 N3 91.1(3) . . .
O4 Cu1 N2 86.4(3) . . .
O4 Cu1 N1 89.2(3) . . .
O3 Cu1 N4 80.2(3) . . .
O3 Cu1 N3 86.6(3) . . .
O3 Cu1 N2 155.1(3) . . .
O3 Cu1 N1 92.8(3) . . .
N3 Cu1 N4 82.1(3) . . .
N2 Cu1 N4 124.6(3) . . .
N2 Cu1 N3 98.5(3) . . .
N1 Cu1 N4 97.3(3) . . .
N1 Cu1 N3 179.2(3) . . .
N1 Cu1 N2 82.2(3) . . .
Cu1 N1 C14 113.0(6) . . .
Cu1 N1 C3 126.6(7) . . .
C3 N1 C14 120.4(8) . . .
Cu1 N2 C13 109.6(5) . . .
Cu1 N2 C12 132.1(6) . . .
C12 N2 C13 118.2(8) . . .
N1 C3 C4 120(1) . . .
C3 C4 C5 120(1) . . .
C4 C5 C6 121(1) . . .
C5 C6 C14 117(1) . . .
C5 C6 C7 125(1) . . .
C7 C6 C14 118.0(9) . . .
C6 C7 C8 121(1) . . .
C7 C8 C9 122(1) . . .
C8 C9 C13 117.4(9) . . .
C8 C9 C10 126(1) . . .
C10 C9 C13 116.6(9) . . .
C9 C10 C11 120(1) . . .
C10 C11 C12 119(1) . . .
N2 C12 C11 123.2(8) . . .
N2 C13 C9 122.3(8) . . .
C9 C13 C14 120.6(8) . . .
N2 C13 C14 117.2(8) . . .
C6 C14 C13 120.1(8) . . .
N1 C14 C13 117.9(8) . . .
N1 C14 C6 122.1(8) . . .
Cu1 N3 C26 113.0(6) . . .
Cu1 N3 C15 128.3(6) . . .
C15 N3 C26 118.5(8) . . .
Cu1 N4 C25 108.7(6) . . .
Cu1 N4 C24 132.9(6) . . .
C24 N4 C25 117.9(8) . . .
N3 C15 C16 123.4(9) . . .
C15 C16 C17 118(1) . . .
C16 C17 C18 119(1) . . .
C17 C18 C26 118.0(9) . . .
C17 C18 C19 123(1) . . .
C19 C18 C26 119(1) . . .
C18 C19 C20 121(1) . . .
C19 C20 C21 121(1) . . .
C20 C21 C25 117.9(9) . . .
C20 C21 C22 125.3(9) . . .
C22 C21 C25 116.7(8) . . .
C21 C22 C23 120(1) . . .
C22 C23 C24 119(1) . . .
N4 C24 C23 24.3(8) . . .
N4 C25 C21 121.8(8) . . .
C21 C25 C26 120.2(8) . . .
N4 C25 C26 117.9(7) . . .
C18 C26 C25 120.1(8) . . .
N3 C26 C25 117.5(8) . . .
N3 C26 C18 122.4(9) . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Re1 Cl1 2.312(2) . .
Re1 Cl2 2.307(4) . .
Re1 Cl3 2.358(3) . .
Re1 Cl4 2.325(4) . .
Re1 O1 2.055(7) . .
Re1 O2 2.062(5) . .
O1 C1 1.284(9) . .
O2 C2 1.29(1) . .
C1 C2 1.54(1) . .
C1 O3 1.21(1) . .
C2 O4 1.23(1) . .
O3 Cu1 2.355(6) . .
O4 Cu1 2.465(8) . .
Cu N1 1.987(8) . .
Cu N2 2.071(5) . .
Cu N3 2.001(8) . .
Cu N4 2.107(7) . .
N1 C3 1.34(1) . .
N1 C14 1.340(8) . .
N2 C12 1.31(1) . .
N2 C13 1.37(1) . .
C3 C4 1.39(2) . .
C4 C5 1.36(1) . .
C5 C6 1.38(2) . .
C6 C7 1.43(1) . .
C6 C14 1.41(1) . .
C7 C8 1.33(2) . .
C8 C9 1.42(2) . .
C9 C10 1.41(2) . .
C9 C13 1.413(9) . .
C10 C11 1.35(2) . .
C11 C12 1.40(1) . .
C13 C14 1.42(1) . .
N3 C15 1.31(1) . .
N3 C26 1.36(1) . .
N4 C24 1.30(1) . .
N4 C25 1.38(1) . .
C15 C16 1.41(2) . .
C16 C17 1.37(1) . .
C17 C18 1.41(2) . .
C18 C19 1.43(1) . .
C18 C26 1.40(1) . .
C19 C20 1.36(2) . .
C20 C21 1.44(1) . .
C21 C22 1.41(2) . .
C21 C25 1.42(1) . .
C22 C23 1.35(1) . .
C23 C24 1.40(1) . .
C25 C26 1.43(1) . .
