#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:22:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179787 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/83/7008390.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_7008390
loop_
_publ_author_name
'López, Concepción'
'Costa, Ramon'
'Illas, Francesc'
'de Graaf, Coen'
'Turnbull, Mark M.'
'Landee, Christopher P.'
'Espinosa, Enric'
'Mata, Ignasi'
'Molins, Elies'
_publ_section_title
;
 Magneto-structural correlations in binuclear copper(II) compounds
 bridged by a ferrocenecarboxylato(-1) and an hydroxo- or
 methoxo-ligands.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2322
_journal_page_last               2330
_journal_paper_doi               10.1039/b502264a
_journal_year                    2005
_chemical_formula_sum            'C20 H36 Cl2 Cu2 Fe N4 O11'
_chemical_formula_weight         762.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.928(7)
_cell_length_b                   7.4850(10)
_cell_length_c                   24.593(4)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.7
_cell_measurement_theta_min      11.8
_cell_volume                     2931.4(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'omega-2 theta'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1682
_diffrn_reflns_av_sigmaI/netI    0.1573
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            7554
_diffrn_reflns_theta_full        28.45
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    2.169
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.103
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         7382
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.2567
_refine_ls_R_factor_gt           0.1060
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2786
_refine_ls_wR_factor_ref         0.3308
_reflns_number_gt                3245
_reflns_number_total             7382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b502264a.txt
_cod_data_source_block           FcMe2enCH3O(1)CCDC253609
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7008390
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Cu1 Cu 0.16323(7) 0.55624(17) 0.13032(5) 0.0440(4) Uani 1 1 d . . .
Cu2 Cu 0.21794(7) 0.78596(16) 0.02535(5) 0.0421(4) Uani 1 1 d . . .
Fe1 Fe 0.51028(9) 0.63312(18) 0.14542(5) 0.0399(4) Uani 1 1 d . . .
Cl1 Cl 0.1881(2) 0.9310(6) 0.38093(18) 0.0843(11) Uani 1 1 d . . .
Cl2 Cl 0.0929(2) 0.0486(4) 0.12426(17) 0.0793(11) Uani 1 1 d . . .
O1 O 0.1494(4) 0.5986(10) 0.0541(3) 0.0505(18) Uani 1 1 d . . .
O2 O 0.3193(5) 0.6861(11) 0.0555(3) 0.060(2) Uani 1 1 d . . .
O3 O 0.2818(4) 0.5095(12) 0.1239(3) 0.057(2) Uani 1 1 d . . .
O4 O 0.2278(8) 0.9322(18) 0.4348(5) 0.119(5) Uani 1 1 d . . .
O5 O 0.1130(7) 0.8424(19) 0.3791(7) 0.137(5) Uani 1 1 d . . .
O6 O 0.1811(13) 1.083(3) 0.3611(8) 0.193(9) Uani 1 1 d . . .
O7 O 0.2459(11) 0.843(4) 0.3516(9) 0.255(14) Uani 1 1 d . . .
O8 O 0.1665(6) -0.0619(12) 0.1210(4) 0.075(3) Uani 1 1 d . . .
O9 O 0.0327(8) -0.015(2) 0.0836(7) 0.143(6) Uani 1 1 d . . .
O10 O 0.0604(10) 0.0394(19) 0.1758(6) 0.141(6) Uani 1 1 d . . .
O11 O 0.1146(12) 0.2240(15) 0.1114(8) 0.166(7) Uani 1 1 d . . .
N11 N 0.1796(6) 0.5404(19) 0.2140(4) 0.076(3) Uani 1 1 d D . .
N12 N 0.0418(5) 0.5804(13) 0.1463(4) 0.057(2) Uani 1 1 d D . .
H12A H 0.0236 0.6896 0.1362 0.069 Uiso 1 1 calc R . .
H12B H 0.0121 0.4986 0.1272 0.069 Uiso 1 1 calc R . .
N21 N 0.2888(6) 1.0044(12) 0.0051(4) 0.053(2) Uani 1 1 d . . .
N22 N 0.1271(6) 0.9015(14) -0.0187(5) 0.069(3) Uani 1 1 d . . .
H22A H 0.1074 0.8238 -0.0438 0.083 Uiso 1 1 calc R . .
H22B H 0.0844 0.9306 0.0031 0.083 Uiso 1 1 calc R . .
C1 C 0.4243(6) 0.5093(11) 0.0969(4) 0.038(2) Uani 1 1 d . . .
C2 C 0.4545(7) 0.3857(13) 0.1379(5) 0.050(3) Uani 1 1 d . . .
H2 H 0.4236 0.3256 0.1638 0.060 Uiso 1 1 calc R . .
C3 C 0.5422(7) 0.3768(14) 0.1297(5) 0.048(2) Uani 1 1 d . . .
H3 H 0.5800 0.3098 0.1506 0.057 Uiso 1 1 calc R . .
C4 C 0.5635(6) 0.4843(16) 0.0853(5) 0.057(3) Uani 1 1 d . . .
H4 H 0.6169 0.4980 0.0712 0.068 Uiso 1 1 calc R . .
C5 C 0.4889(6) 0.5685(14) 0.0656(4) 0.042(2) Uani 1 1 d . . .
H5 H 0.4846 0.6488 0.0368 0.050 Uiso 1 1 calc R . .
C6 C 0.4562(9) 0.8399(15) 0.1871(5) 0.062(3) Uani 1 1 d . . .
H6 H 0.4004 0.8761 0.1852 0.074 Uiso 1 1 calc R . .
C7 C 0.4882(10) 0.7177(19) 0.2229(5) 0.074(4) Uani 1 1 d . . .
H7 H 0.4582 0.6552 0.2488 0.088 Uiso 1 1 calc R . .
C8 C 0.5781(9) 0.702(2) 0.2135(5) 0.078(4) Uani 1 1 d . . .
H8 H 0.6153 0.6272 0.2322 0.094 Uiso 1 1 calc R . .
C9 C 0.5982(8) 0.8168(16) 0.1721(5) 0.060(3) Uani 1 1 d . . .
H9 H 0.6518 0.8351 0.1588 0.071 Uiso 1 1 calc R . .
C10 C 0.5218(10) 0.9053(14) 0.1525(5) 0.071(4) Uani 1 1 d . . .
H10 H 0.5164 0.9862 0.1239 0.085 Uiso 1 1 calc R . .
C11 C 0.1020(9) 0.609(3) 0.2373(6) 0.124(8) Uani 1 1 d D . .
H11A H 0.0965 0.5643 0.2740 0.149 Uiso 1 1 calc R . .
H11B H 0.1046 0.7387 0.2390 0.149 Uiso 1 1 calc R . .
C12 C 0.0284(9) 0.555(3) 0.2041(5) 0.102(6) Uani 1 1 d D . .
H12A' H -0.0199 0.6242 0.2149 0.123 Uiso 1 1 calc R . .
H12B' H 0.0164 0.4300 0.2110 0.123 Uiso 1 1 calc R . .
C13 C 0.2066(12) 0.372(3) 0.2329(6) 0.131(9) Uani 1 1 d . . .
H13A H 0.2000 0.3660 0.2716 0.157 Uiso 1 1 calc R . .
H13B H 0.2647 0.3559 0.2245 0.157 Uiso 1 1 calc R . .
H13C H 0.1736 0.2806 0.2156 0.157 Uiso 1 1 calc R . .
C15 C 0.2420(15) 0.681(3) 0.2321(8) 0.137(8) Uani 1 1 d . . .
H15A H 0.2464 0.6815 0.2711 0.165 Uiso 1 1 calc R . .
H15B H 0.2235 0.7956 0.2194 0.165 Uiso 1 1 calc R . .
H15C H 0.2959 0.6540 0.2173 0.165 Uiso 1 1 calc R . .
C20 C 0.3335(5) 0.5704(12) 0.0930(4) 0.036(2) Uani 1 1 d . . .
C21 C 0.2299(11) 1.140(3) -0.0176(10) 0.133(9) Uani 1 1 d . . .
H21A H 0.2104 1.2142 0.0119 0.159 Uiso 1 1 calc R . .
H21B H 0.2598 1.2156 -0.0425 0.159 Uiso 1 1 calc R . .
C22 C 0.1575(10) 1.063(2) -0.0459(8) 0.104(6) Uani 1 1 d . . .
H22A' H 0.1726 1.0336 -0.0829 0.124 Uiso 1 1 calc R . .
H22B' H 0.1128 1.1510 -0.0477 0.124 Uiso 1 1 calc R . .
C23 C 0.3494(9) 0.954(2) -0.0366(6) 0.081(4) Uani 1 1 d . . .
H23A H 0.3981 1.0290 -0.0335 0.097 Uiso 1 1 calc R . .
H23B H 0.3239 0.9681 -0.0721 0.097 Uiso 1 1 calc R . .
H23C H 0.3657 0.8314 -0.0315 0.097 Uiso 1 1 calc R . .
C25 C 0.3340(10) 1.091(2) 0.0505(7) 0.093(5) Uani 1 1 d . . .
H25A H 0.3898 1.1205 0.0397 0.111 Uiso 1 1 calc R . .
H25B H 0.3368 1.0104 0.0809 0.111 Uiso 1 1 calc R . .
H25C H 0.3049 1.1974 0.0607 0.111 Uiso 1 1 calc R . .
C26 C 0.0827(13) 0.542(3) 0.0270(8) 0.126(7) Uani 1 1 d . . .
H26A H 0.0659 0.4281 0.0408 0.151 Uiso 1 1 calc R . .
H26B H 0.0955 0.5312 -0.0109 0.151 Uiso 1 1 calc R . .
H26C H 0.0377 0.6263 0.0311 0.151 Uiso 1 1 calc R . .
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'
Fe Fe 0.3463 0.8444 '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 Cu1 O3 92.5(3) . . ?
O1 Cu1 N12 94.9(4) . . ?
O3 Cu1 N12 171.6(4) . . ?
O1 Cu1 N11 173.7(4) . . ?
O3 Cu1 N11 88.1(4) . . ?
N12 Cu1 N11 85.0(4) . . ?
O2 Cu2 O1 93.1(3) . . ?
O2 Cu2 N22 168.4(4) . . ?
O1 Cu2 N22 96.0(4) . . ?
O2 Cu2 N21 86.6(3) . . ?
O1 Cu2 N21 171.8(4) . . ?
N22 Cu2 N21 85.4(4) . . ?
C1 Fe1 C3 67.8(4) . . ?
C1 Fe1 C8 160.2(5) . . ?
C3 Fe1 C8 105.4(6) . . ?
C1 Fe1 C5 39.4(4) . . ?
C3 Fe1 C5 68.2(4) . . ?
C8 Fe1 C5 157.4(5) . . ?
C1 Fe1 C7 124.3(5) . . ?
C3 Fe1 C7 121.4(5) . . ?
C8 Fe1 C7 41.9(6) . . ?
C5 Fe1 C7 160.0(5) . . ?
C1 Fe1 C4 67.1(4) . . ?
C3 Fe1 C4 40.3(5) . . ?
C8 Fe1 C4 120.7(6) . . ?
C5 Fe1 C4 40.6(4) . . ?
C7 Fe1 C4 157.3(6) . . ?
C1 Fe1 C10 124.3(5) . . ?
C3 Fe1 C10 159.2(6) . . ?
C8 Fe1 C10 68.6(6) . . ?
C5 Fe1 C10 109.2(5) . . ?
C7 Fe1 C10 68.3(5) . . ?
C4 Fe1 C10 124.3(6) . . ?
C1 Fe1 C6 110.7(5) . . ?
C3 Fe1 C6 156.7(5) . . ?
C8 Fe1 C6 67.7(6) . . ?
C5 Fe1 C6 126.5(5) . . ?
C7 Fe1 C6 38.8(5) . . ?
C4 Fe1 C6 162.4(5) . . ?
C10 Fe1 C6 41.2(5) . . ?
C1 Fe1 C2 41.4(4) . . ?
C3 Fe1 C2 40.6(4) . . ?
C8 Fe1 C2 121.4(5) . . ?
C5 Fe1 C2 68.8(4) . . ?
C7 Fe1 C2 106.3(5) . . ?
C4 Fe1 C2 68.3(5) . . ?
C10 Fe1 C2 159.6(6) . . ?
C6 Fe1 C2 122.5(5) . . ?
C1 Fe1 C9 160.3(4) . . ?
C3 Fe1 C9 121.4(5) . . ?
C8 Fe1 C9 39.2(5) . . ?
C5 Fe1 C9 124.2(4) . . ?
C7 Fe1 C9 68.0(5) . . ?
C4 Fe1 C9 107.7(5) . . ?
C10 Fe1 C9 41.5(5) . . ?
C6 Fe1 C9 68.1(5) . . ?
C2 Fe1 C9 156.5(5) . . ?
O6 Cl1 O7 107.1(18) . . ?
O6 Cl1 O5 111.1(11) . . ?
O7 Cl1 O5 110.5(13) . . ?
O6 Cl1 O4 112.7(12) . . ?
O7 Cl1 O4 101.6(12) . . ?
O5 Cl1 O4 113.3(8) . . ?
O10 Cl2 O11 110.8(9) . . ?
O10 Cl2 O8 110.1(8) . . ?
O11 Cl2 O8 108.8(8) . . ?
O10 Cl2 O9 111.2(11) . . ?
O11 Cl2 O9 108.5(12) . . ?
O8 Cl2 O9 107.4(7) . . ?
C26 O1 Cu1 121.4(10) . . ?
C26 O1 Cu2 120.5(10) . . ?
Cu1 O1 Cu2 115.3(4) . . ?
C20 O2 Cu2 132.7(6) . . ?
C20 O3 Cu1 131.1(7) . . ?
C13 N11 C11 116.2(13) . . ?
C13 N11 C15 109.3(15) . . ?
C11 N11 C15 101.3(15) . . ?
C13 N11 Cu1 114.2(11) . . ?
C11 N11 Cu1 106.1(8) . . ?
C15 N11 Cu1 108.8(10) . . ?
C12 N12 Cu1 110.1(8) . . ?
C25 N21 C23 109.0(11) . . ?
C25 N21 C21 106.4(13) . . ?
C23 N21 C21 109.5(13) . . ?
C25 N21 Cu2 115.4(8) . . ?
C23 N21 Cu2 109.6(8) . . ?
C21 N21 Cu2 106.7(8) . . ?
C22 N22 Cu2 111.3(8) . . ?
C5 C1 C2 110.8(9) . . ?
C5 C1 C20 126.3(9) . . ?
C2 C1 C20 122.8(9) . . ?
C5 C1 Fe1 71.1(6) . . ?
C2 C1 Fe1 70.7(6) . . ?
C20 C1 Fe1 122.1(6) . . ?
C3 C2 C1 104.3(10) . . ?
C3 C2 Fe1 68.3(6) . . ?
C1 C2 Fe1 67.9(5) . . ?
C4 C3 C2 109.8(9) . . ?
C4 C3 Fe1 70.8(6) . . ?
C2 C3 Fe1 71.1(6) . . ?
C3 C4 C5 107.8(9) . . ?
C3 C4 Fe1 68.9(6) . . ?
C5 C4 Fe1 69.5(5) . . ?
C1 C5 C4 107.3(10) . . ?
C1 C5 Fe1 69.5(5) . . ?
C4 C5 Fe1 69.9(6) . . ?
C7 C6 C10 110.0(13) . . ?
C7 C6 Fe1 70.2(7) . . ?
C10 C6 Fe1 69.3(6) . . ?
C6 C7 C8 107.9(12) . . ?
C6 C7 Fe1 71.0(7) . . ?
C8 C7 Fe1 68.9(7) . . ?
C9 C8 C7 108.2(13) . . ?
C9 C8 Fe1 71.3(6) . . ?
C7 C8 Fe1 69.3(6) . . ?
C8 C9 C10 108.8(12) . . ?
C8 C9 Fe1 69.6(7) . . ?
C10 C9 Fe1 68.9(6) . . ?
C6 C10 C9 105.0(11) . . ?
C6 C10 Fe1 69.5(6) . . ?
C9 C10 Fe1 69.5(6) . . ?
C12 C11 N11 110.8(13) . . ?
C11 C12 N12 112.0(11) . . ?
O3 C20 O2 126.1(9) . . ?
O3 C20 C1 120.1(9) . . ?
O2 C20 C1 113.8(8) . . ?
C22 C21 N21 113.7(15) . . ?
C21 C22 N22 111.8(13) . . ?
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
Cu1 O1 1.910(7) . ?
Cu1 O3 1.931(7) . ?
Cu1 N12 1.990(9) . ?
Cu1 N11 2.073(11) . ?
Cu2 O2 1.914(7) . ?
Cu2 O1 1.921(7) . ?
Cu2 N22 1.987(10) . ?
Cu2 N21 2.054(9) . ?
Fe1 C1 2.023(9) . ?
Fe1 C3 2.024(10) . ?
Fe1 C8 2.039(11) . ?
Fe1 C5 2.044(9) . ?
Fe1 C7 2.045(12) . ?
Fe1 C4 2.050(10) . ?
Fe1 C10 2.053(11) . ?
Fe1 C6 2.056(11) . ?
Fe1 C2 2.061(10) . ?
Fe1 C9 2.061(10) . ?
Cl1 O6 1.244(18) . ?
Cl1 O7 1.353(19) . ?
Cl1 O5 1.368(12) . ?
Cl1 O4 1.456(11) . ?
Cl2 O10 1.380(12) . ?
Cl2 O11 1.396(12) . ?
Cl2 O8 1.439(9) . ?
Cl2 O9 1.452(14) . ?
O1 C26 1.31(2) . ?
O2 C20 1.282(11) . ?
O3 C20 1.221(11) . ?
N11 C13 1.40(2) . ?
N11 C11 1.467(14) . ?
N11 C15 1.51(2) . ?
N12 C12 1.455(13) . ?
N21 C25 1.466(18) . ?
N21 C23 1.471(16) . ?
N21 C21 1.481(17) . ?
N22 C22 1.470(16) . ?
C1 C5 1.372(13) . ?
C1 C2 1.443(14) . ?
C1 C20 1.517(13) . ?
C2 C3 1.416(15) . ?
C3 C4 1.403(17) . ?
C4 C5 1.422(14) . ?
C6 C7 1.361(19) . ?
C6 C10 1.447(18) . ?
C7 C8 1.46(2) . ?
C8 C9 1.375(17) . ?
C9 C10 1.459(19) . ?
C11 C12 1.471(15) . ?
C21 C22 1.45(2) . ?
