#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:49:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179156 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/17/4311702.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_4311702
loop_
_publ_author_name
'Darío Rojas'
'Ana María García'
'Andrés Vega'
'Yanko Moreno'
'Diego Venegas-Yazigi'
'María Teresa Garland'
'Jorge Manzur'
_publ_contact_author_address
;Departamento de Quimica
Facultad de Ciencias Fisicas y Matematicas
Universidad de Chile
Tupper 2069
Santiago, Chile
;
_publ_contact_author_email       jmanzur@dqb.uchile.cl
_publ_contact_author_name        'Jorge Manzur'
_publ_contact_author_phone       '(56 2) 6784232'
_publ_section_title
;
 Binuclear Copper(II) Oxidation Products from Copper(I) Complexes with
 Tridentate Ligands. Magnetostructural Characterization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6324
_journal_page_last               6330
_journal_paper_doi               10.1021/ic049648t
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C44 H50 Cl2 Cu2 N4 O12'
_chemical_formula_weight         1024.86
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.857(16)
_cell_angle_beta                 77.019(16)
_cell_angle_gamma                75.086(16)
_cell_formula_units_Z            1
_cell_length_a                   10.051(10)
_cell_length_b                   10.492(11)
_cell_length_c                   12.462(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1233(2)
_computing_data_collection       'Bruker SMART (BRUKER 1996)'
_computing_data_reduction        'Bruker SAINTPLUS V6.02 (BRUKER 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V6.10(BRUKER 2000)'
_computing_publication_material  'Bruker SHELXTL V6.10(BRUKER 2000)'
_computing_structure_refinement  'Bruker SHELXTL V6.10(BRUKER 2000)'
_computing_structure_solution    'Bruker SHELXTL V6.10(BRUKER 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'Siemens SMART CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0936
_diffrn_reflns_av_sigmaI/netI    0.1105
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5772
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  0.662
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Bruker)'
_exptl_crystal_colour            'Dark Blue'
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Polyhedra
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0768
_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)+(0.1383P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2020
_refine_ls_wR_factor_ref         0.2194
_reflns_number_gt                2758
_reflns_number_total             4092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049648tsi20040316_035521_1.cif
_cod_data_source_block           DIMER_6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4311702
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.56292(8) 0.51244(7) 0.59378(5) 0.0422(3) Uani 1 1 d . . .
N1 N 0.5305(5) 0.6337(5) 0.7129(4) 0.0438(12) Uani 1 1 d . . .
C1 C 0.6415(7) 0.4233(6) 0.7941(4) 0.0487(16) Uani 1 1 d . . .
H1A H 0.7115 0.3941 0.8403 0.058 Uiso 1 1 calc R . .
H1B H 0.5693 0.3742 0.8213 0.058 Uiso 1 1 calc R . .
C2 C 0.5779(7) 0.5675(6) 0.8023(4) 0.0457(15) Uani 1 1 d . . .
C3 C 0.5699(9) 0.6265(7) 0.8958(5) 0.065(2) Uani 1 1 d . . .
H3 H 0.6040 0.5778 0.9564 0.078 Uiso 1 1 calc R . .
C4 C 0.5093(10) 0.7607(9) 0.8969(7) 0.083(3) Uani 1 1 d . . .
H4 H 0.4982 0.8034 0.9599 0.099 Uiso 1 1 calc R . .
C5 C 0.4665(10) 0.8294(8) 0.8055(7) 0.080(2) Uani 1 1 d . . .
H5 H 0.4290 0.9202 0.8055 0.096 Uiso 1 1 calc R . .
C6 C 0.4771(8) 0.7674(6) 0.7122(6) 0.0591(18) Uani 1 1 d . . .
C7 C 0.4450(10) 0.8426(7) 0.6063(7) 0.081(2) Uani 1 1 d . . .
H7A H 0.5005 0.7940 0.5452 0.121 Uiso 1 1 calc R . .
H7B H 0.4669 0.9276 0.5996 0.121 Uiso 1 1 calc R . .
H7C H 0.3472 0.8544 0.6060 0.121 Uiso 1 1 calc R . .
N2 N 0.7086(5) 0.3948(5) 0.6778(4) 0.0418(12) Uani 1 1 d . . .
C10 C 0.8486(7) 0.4269(6) 0.6459(6) 0.0568(17) Uani 1 1 d . . .
H10A H 0.8984 0.3854 0.5789 0.068 Uiso 1 1 calc R . .
H10B H 0.9012 0.3872 0.7036 0.068 Uiso 1 1 calc R . .
C11 C 0.8487(7) 0.5739(6) 0.6265(5) 0.0539(16) Uani 1 1 d . . .
C12 C 0.8847(9) 0.6354(9) 0.7026(6) 0.079(2) Uani 1 1 d . . .
H12 H 0.9115 0.5873 0.7660 0.095 Uiso 1 1 calc R . .
C13 C 0.8808(12) 0.7713(10) 0.6839(9) 0.098(3) Uani 1 1 d . . .
H13 H 0.8996 0.8139 0.7374 0.118 Uiso 1 1 calc R . .
C14 C 0.8509(11) 0.8391(9) 0.5917(10) 0.101(3) Uani 1 1 d . . .
H14 H 0.8545 0.9277 0.5790 0.121 Uiso 1 1 calc R . .
C15 C 0.8142(10) 0.7807(9) 0.5134(8) 0.088(3) Uani 1 1 d . . .
H15 H 0.7894 0.8302 0.4498 0.105 Uiso 1 1 calc R . .
C16 C 0.8152(8) 0.6465(7) 0.5313(6) 0.066(2) Uani 1 1 d . . .
H16 H 0.7929 0.6055 0.4785 0.079 Uiso 1 1 calc R . .
C20 C 0.7227(7) 0.2503(6) 0.6640(5) 0.0473(15) Uani 1 1 d . . .
H20A H 0.6304 0.2383 0.6632 0.057 Uiso 1 1 calc R . .
H20B H 0.7813 0.2306 0.5923 0.057 Uiso 1 1 calc R . .
C21 C 0.7832(7) 0.1507(6) 0.7503(5) 0.0501(16) Uani 1 1 d . . .
C22 C 0.9237(8) 0.1156(7) 0.7495(7) 0.069(2) Uani 1 1 d . . .
H22 H 0.9858 0.1508 0.6934 0.083 Uiso 1 1 calc R . .
C23 C 0.9741(11) 0.0250(9) 0.8349(9) 0.095(3) Uani 1 1 d . . .
H23 H 1.0693 0.0024 0.8370 0.114 Uiso 1 1 calc R . .
C24 C 0.8797(13) -0.0301(8) 0.9156(7) 0.089(3) Uani 1 1 d . . .
H24 H 0.9127 -0.0904 0.9714 0.107 Uiso 1 1 calc R . .
C25 C 0.7440(12) 0.0019(8) 0.9145(7) 0.084(3) Uani 1 1 d . . .
H25 H 0.6821 -0.0362 0.9686 0.101 Uiso 1 1 calc R . .
C26 C 0.6952(9) 0.0911(7) 0.8332(6) 0.068(2) Uani 1 1 d . . .
H26 H 0.5995 0.1130 0.8333 0.082 Uiso 1 1 calc R . .
O1 O 0.3936(4) 0.5786(4) 0.5376(3) 0.0415(10) Uani 1 1 d . . .
C30 C 0.2585(8) 0.6171(8) 0.6086(5) 0.065(2) Uani 1 1 d . . .
H30A H 0.2710 0.6304 0.6801 0.098 Uiso 1 1 calc R . .
H30B H 0.2085 0.5486 0.6162 0.098 Uiso 1 1 calc R . .
H30C H 0.2058 0.6979 0.5771 0.098 Uiso 1 1 calc R . .
Cl1 Cl 0.2883(2) 0.27052(19) 0.78202(16) 0.0711(6) Uani 1 1 d . . .
O2 O 0.3777(8) 0.3265(11) 0.7052(10) 0.218(7) Uani 1 1 d . . .
O3 O 0.3230(13) 0.2621(19) 0.8818(9) 0.253(8) Uani 1 1 d . . .
O4 O 0.1487(7) 0.3362(8) 0.7762(7) 0.136(3) Uani 1 1 d . . .
O5 O 0.3157(18) 0.1463(11) 0.7705(19) 0.322(11) Uani 1 1 d . . .
O1W O 0.829(4) 0.468(5) 0.004(4) 0.165(14) Uiso 0.25 1 d P . .
O3W O 0.870(2) 0.361(2) 0.0512(16) 0.147(6) Uiso 0.50 1 d P . .
O2W O 0.892(2) 0.362(2) -0.0486(18) 0.073(5) Uiso 0.25 1 d P . .
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'
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'
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
_geom_angle_publ_flag
O1 Cu O1 78.61(17) . 2_666 ?
O1 Cu N1 100.70(18) . . ?
O1 Cu N1 169.65(18) 2_666 . ?
O1 Cu N2 160.9(2) . . ?
O1 Cu N2 100.04(18) 2_666 . ?
N1 Cu N2 83.99(19) . . ?
O1 Cu Cu 39.40(11) . 2_666 ?
O1 Cu Cu 39.21(11) 2_666 2_666 ?
N1 Cu Cu 139.17(14) . 2_666 ?
N2 Cu Cu 136.25(14) . 2_666 ?
C2 N1 C6 118.8(5) . . ?
C2 N1 Cu 110.9(4) . . ?
C6 N1 Cu 130.2(4) . . ?
N2 C1 C2 111.4(4) . . ?
N1 C2 C3 123.2(6) . . ?
N1 C2 C1 115.5(5) . . ?
C3 C2 C1 121.2(5) . . ?
C2 C3 C4 117.7(6) . . ?
C5 C4 C3 119.5(7) . . ?
C4 C5 C6 121.3(7) . . ?
N1 C6 C5 119.3(6) . . ?
N1 C6 C7 118.1(6) . . ?
C5 C6 C7 122.4(7) . . ?
C10 N2 C1 111.2(5) . . ?
C10 N2 C20 110.0(5) . . ?
C1 N2 C20 109.9(5) . . ?
C10 N2 Cu 113.9(4) . . ?
C1 N2 Cu 101.3(3) . . ?
C20 N2 Cu 110.1(3) . . ?
N2 C10 C11 116.2(5) . . ?
C16 C11 C12 118.8(7) . . ?
C16 C11 C10 120.4(6) . . ?
C12 C11 C10 120.8(6) . . ?
C11 C12 C13 119.6(8) . . ?
C14 C13 C12 120.8(9) . . ?
C13 C14 C15 121.1(9) . . ?
C14 C15 C16 118.8(9) . . ?
C11 C16 C15 120.7(8) . . ?
C21 C20 N2 116.4(4) . . ?
C22 C21 C26 118.2(6) . . ?
C22 C21 C20 121.8(6) . . ?
C26 C21 C20 120.0(6) . . ?
C21 C22 C23 119.3(8) . . ?
C24 C23 C22 119.3(8) . . ?
C25 C24 C23 121.1(7) . . ?
C24 C25 C26 119.5(9) . . ?
C25 C26 C21 122.5(8) . . ?
C30 O1 Cu 122.4(3) . . ?
C30 O1 Cu 127.4(4) . 2_666 ?
Cu O1 Cu 101.39(17) . 2_666 ?
O5 Cl1 O2 109.2(12) . . ?
O5 Cl1 O3 98.4(11) . . ?
O2 Cl1 O3 109.6(9) . . ?
O5 Cl1 O4 113.3(9) . . ?
O2 Cl1 O4 110.2(5) . . ?
O3 Cl1 O4 115.6(7) . . ?
O3W O1W O2W 57(2) . . ?
O2W O3W O1W 66(2) . . ?
O3W O2W O1W 57(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu O1 1.913(4) . ?
Cu O1 1.921(4) 2_666 ?
Cu N1 2.008(5) . ?
Cu N2 2.038(4) . ?
Cu Cu 2.967(3) 2_666 ?
N1 C2 1.342(7) . ?
N1 C6 1.365(8) . ?
C1 N2 1.492(8) . ?
C1 C2 1.492(8) . ?
C2 C3 1.372(8) . ?
C3 C4 1.384(11) . ?
C4 C5 1.352(11) . ?
C5 C6 1.382(10) . ?
C6 C7 1.495(9) . ?
N2 C10 1.485(9) . ?
N2 C20 1.516(8) . ?
C10 C11 1.527(9) . ?
C11 C16 1.375(9) . ?
C11 C12 1.377(9) . ?
C12 C13 1.403(13) . ?
C13 C14 1.315(13) . ?
C14 C15 1.382(14) . ?
C15 C16 1.392(11) . ?
C20 C21 1.507(7) . ?
C21 C22 1.363(10) . ?
C21 C26 1.390(10) . ?
C22 C23 1.414(10) . ?
C23 C24 1.391(14) . ?
C24 C25 1.322(13) . ?
C25 C26 1.364(10) . ?
O1 C30 1.439(8) . ?
O1 Cu 1.921(4) 2_666 ?
Cl1 O5 1.283(11) . ?
Cl1 O2 1.339(8) . ?
Cl1 O3 1.350(10) . ?
Cl1 O4 1.408(7) . ?
O1W O3W 1.21(4) . ?
O1W O2W 1.31(4) . ?
O3W O2W 1.21(2) . ?
