#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:37:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179193 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/34/4313454.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_4313454
loop_
_publ_author_name
'Guo Dong'
'Li Yu-ting'
'Duan Chun-ying'
'Mo Hong'
'Meng Qing-jin'
_publ_contact_author_address
;
Coordination Chemistry Institute
The State Key Laboratory of Coordinaiton Chemistry
Nanjing University , Nanjing 210093
P. R. China
;
_publ_contact_author_email       duancy@nju.edu.cn
_publ_contact_author_fax         '00 86 25 331 4502'
_publ_contact_author_name        'Dr. Duan Chun-ying'
_publ_contact_author_phone       '00 86 25 359 7006'
_publ_section_title
;
 Heterodimetallic Compounds Assembled from Ferrocenedicarboxylato and
 Ferrocenecarboxylato Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2519
_journal_page_last               2530
_journal_paper_doi               10.1021/ic0205132
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C40 H44 Cu2 Fe2 N4 O12'
_chemical_formula_weight         1011.57
_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                 108.47(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.480(2)
_cell_length_b                   18.910(4)
_cell_length_c                   9.6536(19)
_cell_measurement_reflns_used    2310
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.38
_cell_measurement_theta_min      2.45
_cell_volume                     1987.7(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_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  0.1802
_diffrn_reflns_av_sigmaI/netI    0.1021
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            27719
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    1.841
_exptl_absorpt_correction_T_max  0.8521
_exptl_absorpt_correction_T_min  0.5823
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0497
_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)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                2152
_reflns_number_total             3486
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0205132_1.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1987.7(7)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4313454
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 0.71358(5) 0.03556(3) 0.57154(6) 0.03329(18) Uani 1 1 d . . .
Fe1 Fe 0.43657(6) 0.16263(3) 0.90052(7) 0.0313(2) Uani 1 1 d . . .
O1W O 0.5625(3) 0.07561(16) 0.4302(3) 0.0389(8) Uani 1 1 d . . .
H1WA H 0.5166 0.0834 0.4536 0.047 Uiso 1 1 d R . .
H1WB H 0.5195 0.0411 0.3461 0.047 Uiso 1 1 d R . .
O1 O 0.6819(3) 0.09220(16) 0.7244(3) 0.0389(8) Uani 1 1 d . . .
O2 O 0.5789(3) 0.00559(18) 0.7928(3) 0.0418(9) Uani 1 1 d . . .
O3 O 0.3640(3) 0.10533(17) 0.5066(3) 0.0436(9) Uani 1 1 d . . .
O5 O 0.8445(3) 0.11962(18) 0.5331(4) 0.0456(9) Uani 1 1 d . . .
O4 O 0.2700(3) 0.02092(17) 0.5923(3) 0.0390(8) Uani 1 1 d . . .
N1 N 0.8608(3) -0.0144(2) 0.7123(4) 0.0354(10) Uani 1 1 d . . .
N2 N 0.9111(4) 0.2013(2) 0.4054(4) 0.0422(11) Uani 1 1 d . . .
C1 C 0.6201(4) 0.0672(3) 0.8009(5) 0.0319(11) Uani 1 1 d . . .
C2 C 0.5996(4) 0.1164(2) 0.9122(5) 0.0309(11) Uani 1 1 d . . .
C3 C 0.5636(4) 0.0973(3) 1.0360(5) 0.0362(12) Uani 1 1 d . . .
H3A H 0.5491 0.0492 1.0651 0.043 Uiso 1 1 calc R . .
C4 C 0.5516(4) 0.1608(3) 1.1081(5) 0.0388(12) Uani 1 1 d . . .
H4A H 0.5261 0.1638 1.1957 0.047 Uiso 1 1 calc R . .
C5 C 0.5793(4) 0.2192(3) 1.0333(5) 0.0396(13) Uani 1 1 d . . .
H5A H 0.5785 0.2692 1.0599 0.047 Uiso 1 1 calc R . .
C6 C 0.6107(4) 0.1910(3) 0.9125(5) 0.0364(12) Uani 1 1 d . . .
H6A H 0.6333 0.2189 0.8394 0.044 Uiso 1 1 calc R . .
C7 C 0.3157(4) 0.0825(3) 0.5974(5) 0.0341(12) Uani 1 1 d . . .
C8 C 0.3043(4) 0.1307(3) 0.7127(5) 0.0339(12) Uani 1 1 d . . .
C9 C 0.2694(4) 0.1132(3) 0.8376(5) 0.0424(13) Uani 1 1 d . . .
H9A H 0.2524 0.0656 0.8664 0.051 Uiso 1 1 calc R . .
C10 C 0.2638(4) 0.1759(3) 0.9117(6) 0.0485(15) Uani 1 1 d . . .
H10A H 0.2425 0.1793 1.0021 0.058 Uiso 1 1 calc R . .
C11 C 0.2969(4) 0.2336(3) 0.8378(5) 0.0472(14) Uani 1 1 d . . .
H11A H 0.3004 0.2835 0.8661 0.057 Uiso 1 1 calc R . .
C12 C 0.3216(4) 0.2057(3) 0.7148(5) 0.0408(13) Uani 1 1 d . . .
H12A H 0.3467 0.2331 0.6428 0.049 Uiso 1 1 calc R . .
C13 C 0.8527(5) -0.0523(3) 0.8237(6) 0.0482(14) Uani 1 1 d . . .
H13A H 0.7769 -0.0556 0.8389 0.058 Uiso 1 1 calc R . .
C14 C 0.9510(5) -0.0870(3) 0.9183(6) 0.0579(16) Uani 1 1 d . . .
H14A H 0.9413 -0.1130 0.9958 0.069 Uiso 1 1 calc R . .
C15 C 1.0635(5) -0.0830(3) 0.8976(6) 0.0565(15) Uani 1 1 d . . .
H15A H 1.1317 -0.1053 0.9614 0.068 Uiso 1 1 calc R . .
C16 C 1.0729(5) -0.0459(3) 0.7822(6) 0.0493(14) Uani 1 1 d . . .
H16A H 1.1473 -0.0439 0.7631 0.059 Uiso 1 1 calc R . .
C17 C 0.9722(5) -0.0112(3) 0.6937(5) 0.0442(14) Uani 1 1 d . . .
H17A H 0.9810 0.0158 0.6171 0.053 Uiso 1 1 calc R . .
C18 C 0.8260(4) 0.1614(3) 0.4330(6) 0.0423(13) Uani 1 1 d . . .
H18A H 0.7459 0.1659 0.3707 0.051 Uiso 1 1 calc R . .
C19 C 1.0377(5) 0.1935(3) 0.4932(6) 0.0655(18) Uani 1 1 d . . .
H19A H 1.0439 0.1591 0.5683 0.098 Uiso 1 1 calc R . .
H19B H 1.0686 0.2381 0.5372 0.098 Uiso 1 1 calc R . .
H19C H 1.0851 0.1782 0.4327 0.098 Uiso 1 1 calc R . .
C20 C 0.8836(5) 0.2511(3) 0.2842(6) 0.0667(17) Uani 1 1 d . . .
H20A H 0.7968 0.2512 0.2339 0.100 Uiso 1 1 calc R . .
H20B H 0.9266 0.2373 0.2180 0.100 Uiso 1 1 calc R . .
H20C H 0.9092 0.2977 0.3210 0.100 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'
O O 0.0106 0.0060 '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'
N N 0.0061 0.0033 '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 O4 174.95(14) . 3_656 ?
O1 Cu1 O1W 88.79(13) . . ?
O4 Cu1 O1W 86.56(13) 3_656 . ?
O1 Cu1 N1 93.66(14) . . ?
O4 Cu1 N1 90.81(14) 3_656 . ?
O1W Cu1 N1 174.69(14) . . ?
O1 Cu1 O5 91.75(12) . . ?
O4 Cu1 O5 90.67(12) 3_656 . ?
O1W Cu1 O5 95.66(13) . . ?
N1 Cu1 O5 88.98(14) . . ?
C4 Fe1 C11 120.87(19) . . ?
C4 Fe1 C12 157.0(2) . . ?
C11 Fe1 C12 40.58(17) . . ?
C4 Fe1 C5 40.67(17) . . ?
C11 Fe1 C5 104.0(2) . . ?
C12 Fe1 C5 120.9(2) . . ?
C4 Fe1 C2 68.73(18) . . ?
C11 Fe1 C2 157.7(2) . . ?
C12 Fe1 C2 123.38(18) . . ?
C5 Fe1 C2 69.42(19) . . ?
C4 Fe1 C10 106.9(2) . . ?
C11 Fe1 C10 40.88(19) . . ?
C12 Fe1 C10 68.0(2) . . ?
C5 Fe1 C10 120.35(19) . . ?
C2 Fe1 C10 160.7(2) . . ?
C4 Fe1 C6 68.11(18) . . ?
C11 Fe1 C6 120.7(2) . . ?
C12 Fe1 C6 107.21(19) . . ?
C5 Fe1 C6 41.08(17) . . ?
C2 Fe1 C6 40.71(17) . . ?
C10 Fe1 C6 156.9(2) . . ?
C4 Fe1 C3 40.84(18) . . ?
C11 Fe1 C3 158.21(18) . . ?
C12 Fe1 C3 160.52(18) . . ?
C5 Fe1 C3 69.20(19) . . ?
C2 Fe1 C3 41.07(16) . . ?
C10 Fe1 C3 123.4(2) . . ?
C6 Fe1 C3 68.52(19) . . ?
C4 Fe1 C9 122.9(2) . . ?
C11 Fe1 C9 68.6(2) . . ?
C12 Fe1 C9 68.6(2) . . ?
C5 Fe1 C9 156.84(17) . . ?
C2 Fe1 C9 125.39(19) . . ?
C10 Fe1 C9 40.03(17) . . ?
C6 Fe1 C9 161.46(18) . . ?
C3 Fe1 C9 109.1(2) . . ?
C4 Fe1 C8 159.9(2) . . ?
C11 Fe1 C8 68.78(19) . . ?
C12 Fe1 C8 41.08(18) . . ?
C5 Fe1 C8 159.03(19) . . ?
C2 Fe1 C8 109.39(17) . . ?
C10 Fe1 C8 67.85(18) . . ?
C6 Fe1 C8 124.43(17) . . ?
C3 Fe1 C8 124.5(2) . . ?
C9 Fe1 C8 40.67(17) . . ?
C1 O1 Cu1 120.6(3) . . ?
C18 O5 Cu1 128.4(3) . . ?
C7 O4 Cu1 112.7(3) . 3_656 ?
C13 N1 C17 116.6(4) . . ?
C13 N1 Cu1 122.6(3) . . ?
C17 N1 Cu1 120.8(3) . . ?
C18 N2 C19 119.6(4) . . ?
C18 N2 C20 122.9(5) . . ?
C19 N2 C20 117.4(4) . . ?
O2 C1 O1 125.6(4) . . ?
O2 C1 C2 118.8(4) . . ?
O1 C1 C2 115.5(4) . . ?
C6 C2 C3 107.5(4) . . ?
C6 C2 C1 125.9(4) . . ?
C3 C2 C1 126.6(4) . . ?
C6 C2 Fe1 69.7(3) . . ?
C3 C2 Fe1 69.6(2) . . ?
C1 C2 Fe1 125.4(3) . . ?
C4 C3 C2 107.2(4) . . ?
C4 C3 Fe1 68.9(3) . . ?
C2 C3 Fe1 69.4(3) . . ?
C5 C4 C3 109.9(4) . . ?
C5 C4 Fe1 70.2(3) . . ?
C3 C4 Fe1 70.2(3) . . ?
C4 C5 C6 106.4(4) . . ?
C4 C5 Fe1 69.1(3) . . ?
C6 C5 Fe1 69.5(3) . . ?
C2 C6 C5 109.1(4) . . ?
C2 C6 Fe1 69.6(3) . . ?
C5 C6 Fe1 69.4(3) . . ?
O3 C7 O4 123.8(4) . . ?
O3 C7 C8 118.7(5) . . ?
O4 C7 C8 117.5(4) . . ?
C9 C8 C12 107.0(4) . . ?
C9 C8 C7 127.7(4) . . ?
C12 C8 C7 125.3(4) . . ?
C9 C8 Fe1 69.4(3) . . ?
C12 C8 Fe1 68.6(3) . . ?
C7 C8 Fe1 129.1(3) . . ?
C10 C9 C8 108.0(4) . . ?
C10 C9 Fe1 69.6(3) . . ?
C8 C9 Fe1 69.9(3) . . ?
C9 C10 C11 109.3(4) . . ?
C9 C10 Fe1 70.4(3) . . ?
C11 C10 Fe1 69.4(3) . . ?
C12 C11 C10 107.1(4) . . ?
C12 C11 Fe1 69.7(3) . . ?
C10 C11 Fe1 69.7(3) . . ?
C11 C12 C8 108.6(4) . . ?
C11 C12 Fe1 69.7(3) . . ?
C8 C12 Fe1 70.3(3) . . ?
N1 C13 C14 123.2(5) . . ?
C15 C14 C13 119.3(5) . . ?
C16 C15 C14 118.4(5) . . ?
C15 C16 C17 119.5(5) . . ?
N1 C17 C16 123.0(5) . . ?
O5 C18 N2 125.2(5) . . ?
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 1.949(3) . ?
Cu1 O4 1.966(3) 3_656 ?
Cu1 O1W 1.986(3) . ?
Cu1 N1 2.035(4) . ?
Cu1 O5 2.297(3) . ?
Fe1 C4 2.021(5) . ?
Fe1 C11 2.031(5) . ?
Fe1 C12 2.030(5) . ?
Fe1 C5 2.035(5) . ?
Fe1 C2 2.036(4) . ?
Fe1 C10 2.036(5) . ?
Fe1 C6 2.037(4) . ?
Fe1 C3 2.039(5) . ?
Fe1 C9 2.046(5) . ?
Fe1 C8 2.053(5) . ?
O1 C1 1.267(5) . ?
O2 C1 1.250(5) . ?
O3 C7 1.253(5) . ?
O5 C18 1.214(5) . ?
O4 C7 1.272(5) . ?
O4 Cu1 1.966(3) 3_656 ?
N1 C13 1.319(6) . ?
N1 C17 1.349(6) . ?
N2 C18 1.326(6) . ?
N2 C19 1.439(6) . ?
N2 C20 1.457(6) . ?
C1 C2 1.495(6) . ?
C2 C6 1.417(6) . ?
C2 C3 1.429(6) . ?
C3 C4 1.417(6) . ?
C4 C5 1.409(6) . ?
C5 C6 1.429(6) . ?
C7 C8 1.475(6) . ?
C8 C9 1.424(6) . ?
C8 C12 1.433(6) . ?
C9 C10 1.397(6) . ?
C10 C11 1.420(7) . ?
C11 C12 1.408(6) . ?
C13 C14 1.373(7) . ?
C14 C15 1.371(6) . ?
C15 C16 1.349(7) . ?
C16 C17 1.368(7) . ?
