#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:24:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180077 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/23/7052313.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_7052313
loop_
_publ_author_name
'Zhang, Bing'
'Ni, Zhong-Hai'
'Cui, Ai-Li'
'Kou, Hui-Zhong'
_publ_section_title
;
 Heterometallic trinuclear CuIIMIII2 (M = Fe or Cr) complexes with
 novel bridges and unusual magnetic properties
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1327
_journal_paper_doi               10.1039/b605521d
_journal_volume                  30
_journal_year                    2006
_chemical_formula_sum            'C46 H48 Cu Fe2 N16 O6'
_chemical_formula_weight         1096.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.630(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.761(2)
_cell_length_b                   15.6358(19)
_cell_length_c                   14.1161(18)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.56
_cell_measurement_theta_min      2.61
_cell_volume                     2367.4(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.616
_diffrn_measured_fraction_theta_max 0.616
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3484
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North, et al., 1968'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1130
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         2568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0472P)²+2.1066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                1928
_reflns_number_total             2568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b605521d.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'psi scan' changed to
'psi-scan' 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_original_cell_volume        2367.3(7)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7052313
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Fe1 Fe 0.09710(11) 0.36021(4) 0.33481(4) 0.0473(5) Uani 1 1 d . . .
Cu1 Cu 0.0000 0.0000 0.5000 0.0651(4) Uani 1 2 d S . .
N1 N 0.0899(5) -0.0716(2) 0.4082(2) 0.0724(16) Uani 1 1 d . . .
H1A H 0.0339 -0.0860 0.3600 0.087 Uiso 1 1 calc R . .
H1B H 0.1468 -0.0377 0.3836 0.087 Uiso 1 1 calc R . .
N2 N 0.1530(5) -0.0108(2) 0.5914(2) 0.0609(14) Uani 1 1 d . . .
H2A H 0.2133 0.0220 0.5697 0.073 Uiso 1 1 calc R . .
H2B H 0.1349 0.0112 0.6476 0.073 Uiso 1 1 calc R . .
N3 N -0.1699(7) 0.3746(4) 0.4003(4) 0.079(3) Uani 1 1 d . . .
N4 N 0.3813(8) 0.3718(3) 0.3054(3) 0.067(3) Uani 1 1 d . . .
N5 N 0.0973(4) 0.2386(2) 0.3344(2) 0.0444(12) Uani 1 1 d . . .
N6 N 0.1495(4) 0.3424(2) 0.4716(2) 0.0483(13) Uani 1 1 d . . .
N7 N 0.0885(4) 0.4849(2) 0.3003(3) 0.0499(13) Uani 1 1 d . . .
N8 N 0.0426(4) 0.3478(2) 0.2053(2) 0.0463(13) Uani 1 1 d . . .
C1 C 0.2045(6) -0.0970(3) 0.6089(3) 0.0641(18) Uani 1 1 d . . .
H1C H 0.1403 -0.1337 0.6312 0.077 Uiso 1 1 calc R . .
H1D H 0.2724 -0.0941 0.6583 0.077 Uiso 1 1 calc R . .
C2 C 0.2514(6) -0.1350(3) 0.5208(3) 0.069(2) Uani 1 1 d . . .
H2C H 0.3142 -0.0972 0.4985 0.083 Uiso 1 1 calc R . .
H2D H 0.2918 -0.1890 0.5376 0.083 Uiso 1 1 calc R . .
C3 C 0.1541(6) -0.1504(3) 0.4411(3) 0.0662(19) Uani 1 1 d . . .
H3A H 0.1929 -0.1761 0.3884 0.079 Uiso 1 1 calc R . .
H3B H 0.0932 -0.1905 0.4618 0.079 Uiso 1 1 calc R . .
C4 C -0.0723(9) 0.3682(3) 0.3753(4) 0.047(3) Uani 1 1 d . . .
C5 C 0.2778(9) 0.3667(3) 0.3147(3) 0.039(4) Uani 1 1 d . . .
C6 C 0.1266(5) 0.1973(3) 0.4158(3) 0.0486(16) Uani 1 1 d . . .
C7 C 0.1560(5) 0.2590(3) 0.4950(3) 0.0454(15) Uani 1 1 d . . .
C8 C 0.0071(6) 0.4178(3) 0.1550(3) 0.0542(17) Uani 1 1 d . . .
C9 C 0.0448(5) 0.4966(3) 0.2083(3) 0.0511(17) Uani 1 1 d . . .
C10 C 0.0436(6) 0.5756(3) 0.1656(4) 0.0631(18) Uani 1 1 d . . .
H10 H 0.0159 0.5816 0.1019 0.076 Uiso 1 1 calc R . .
C11 C 0.0839(6) 0.6458(3) 0.2183(4) 0.075(2) Uani 1 1 d . . .
H11 H 0.0831 0.7000 0.1911 0.090 Uiso 1 1 calc R . .
C12 C 0.1252(6) 0.6342(3) 0.3117(4) 0.073(2) Uani 1 1 d . . .
H12 H 0.1523 0.6808 0.3488 0.088 Uiso 1 1 calc R . .
C13 C 0.1265(5) 0.5536(3) 0.3507(4) 0.0624(18) Uani 1 1 d . . .
H13 H 0.1547 0.5467 0.4143 0.075 Uiso 1 1 calc R . .
C14 C 0.1899(6) 0.2313(3) 0.5868(3) 0.0610(18) Uani 1 1 d . . .
H14 H 0.1956 0.1732 0.6007 0.073 Uiso 1 1 calc R . .
C15 C 0.2153(6) 0.2921(3) 0.6575(3) 0.0665(19) Uani 1 1 d . . .
H15 H 0.2367 0.2754 0.7199 0.080 Uiso 1 1 calc R . .
C16 C 0.2083(6) 0.3769(3) 0.6336(3) 0.070(2) Uani 1 1 d . . .
H16 H 0.2259 0.4187 0.6797 0.084 Uiso 1 1 calc R . .
C17 C 0.1749(6) 0.4000(3) 0.5410(3) 0.0623(18) Uani 1 1 d . . .
H17 H 0.1698 0.4579 0.5258 0.075 Uiso 1 1 calc R . .
C18 C 0.0647(5) 0.2021(3) 0.2446(3) 0.0438(15) Uani 1 1 d . . .
C19 C 0.0641(6) 0.1155(3) 0.2215(3) 0.0557(17) Uani 1 1 d . . .
H19 H 0.0830 0.0748 0.2685 0.067 Uiso 1 1 calc R . .
C20 C 0.0353(6) 0.0901(3) 0.1286(3) 0.0660(19) Uani 1 1 d . . .
H20 H 0.0347 0.0322 0.1134 0.079 Uiso 1 1 calc R . .
C21 C 0.0075(6) 0.1498(3) 0.0583(3) 0.0632(19) Uani 1 1 d . . .
H21 H -0.0105 0.1318 -0.0041 0.076 Uiso 1 1 calc R . .
C22 C 0.0059(5) 0.2359(3) 0.0794(3) 0.0558(17) Uani 1 1 d . . .
H22 H -0.0142 0.2758 0.0317 0.067 Uiso 1 1 calc R . .
C23 C 0.0349(5) 0.2627(3) 0.1730(3) 0.0459(15) Uani 1 1 d . . .
O1 O 0.1264(4) 0.11838(18) 0.4295(2) 0.0630(12) Uani 1 1 d . . .
O2 O -0.0518(4) 0.4215(2) 0.0760(2) 0.0754(13) Uani 1 1 d . . .
O1W O 0.1238(4) 0.0903(3) 0.7656(2) 0.0793(14) Uani 1 1 d . . .
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'
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
N8 Fe1 N5 83.94(14) . . ?
N8 Fe1 C4 93.8(2) . . ?
N5 Fe1 C4 93.8(2) . . ?
N8 Fe1 N6 165.95(15) . . ?
N5 Fe1 N6 82.10(14) . . ?
C4 Fe1 N6 85.6(2) . . ?
N8 Fe1 C5 95.61(19) . . ?
N5 Fe1 C5 92.85(19) . . ?
C4 Fe1 C5 169.1(2) . . ?
N6 Fe1 C5 86.70(19) . . ?
N8 Fe1 N7 81.94(14) . . ?
N5 Fe1 N7 165.76(14) . . ?
C4 Fe1 N7 89.04(19) . . ?
N6 Fe1 N7 112.06(15) . . ?
C5 Fe1 N7 86.69(19) . . ?
N2 Cu1 N2 180.00(16) 3_556 . ?
N2 Cu1 N1 87.46(16) 3_556 3_556 ?
N2 Cu1 N1 92.54(16) . 3_556 ?
N2 Cu1 N1 92.54(16) 3_556 . ?
N2 Cu1 N1 87.46(16) . . ?
N1 Cu1 N1 180.00(14) 3_556 . ?
C3 N1 Cu1 120.0(3) . . ?
C3 N1 H1A 107.3 . . ?
Cu1 N1 H1A 107.3 . . ?
C3 N1 H1B 107.3 . . ?
Cu1 N1 H1B 107.3 . . ?
H1A N1 H1B 106.9 . . ?
C1 N2 Cu1 117.5(3) . . ?
C1 N2 H2A 107.9 . . ?
Cu1 N2 H2A 107.9 . . ?
C1 N2 H2B 107.9 . . ?
Cu1 N2 H2B 107.9 . . ?
H2A N2 H2B 107.2 . . ?
C6 N5 C18 127.1(3) . . ?
C6 N5 Fe1 118.9(3) . . ?
C18 N5 Fe1 114.1(3) . . ?
C17 N6 C7 117.9(4) . . ?
C17 N6 Fe1 129.8(3) . . ?
C7 N6 Fe1 112.3(3) . . ?
C13 N7 C9 118.1(4) . . ?
C13 N7 Fe1 130.2(3) . . ?
C9 N7 Fe1 111.6(3) . . ?
C8 N8 C23 126.3(4) . . ?
C8 N8 Fe1 118.8(3) . . ?
C23 N8 Fe1 114.7(3) . . ?
N2 C1 C2 111.8(4) . . ?
N2 C1 H1C 109.3 . . ?
C2 C1 H1C 109.3 . . ?
N2 C1 H1D 109.3 . . ?
C2 C1 H1D 109.3 . . ?
H1C C1 H1D 107.9 . . ?
C3 C2 C1 115.2(5) . . ?
C3 C2 H2C 108.5 . . ?
C1 C2 H2C 108.5 . . ?
C3 C2 H2D 108.5 . . ?
C1 C2 H2D 108.5 . . ?
H2C C2 H2D 107.5 . . ?
N1 C3 C2 112.8(4) . . ?
N1 C3 H3A 109.0 . . ?
C2 C3 H3A 109.0 . . ?
N1 C3 H3B 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N3 C4 Fe1 178.2(6) . . ?
N4 C5 Fe1 178.1(5) . . ?
O1 C6 N5 127.6(4) . . ?
O1 C6 C7 121.7(4) . . ?
N5 C6 C7 110.7(4) . . ?
N6 C7 C14 122.4(4) . . ?
N6 C7 C6 116.1(3) . . ?
C14 C7 C6 121.5(4) . . ?
O2 C8 N8 128.1(4) . . ?
O2 C8 C9 121.1(4) . . ?
N8 C8 C9 110.7(4) . . ?
N7 C9 C10 122.0(4) . . ?
N7 C9 C8 115.7(4) . . ?
C10 C9 C8 122.1(4) . . ?
C9 C10 C11 119.3(5) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 118.5(5) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C11 C12 C13 120.0(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
N7 C13 C12 122.1(5) . . ?
N7 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C7 C14 C15 118.7(4) . . ?
C7 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C16 C15 C14 118.8(4) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 119.5(4) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
N6 C17 C16 122.6(4) . . ?
N6 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C19 C18 C23 119.4(4) . . ?
C19 C18 N5 127.0(4) . . ?
C23 C18 N5 113.6(4) . . ?
C20 C19 C18 119.9(4) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.8(4) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C23 119.4(4) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C18 119.9(4) . . ?
C22 C23 N8 126.4(4) . . ?
C18 C23 N8 113.6(3) . . ?
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
Fe1 N8 1.884(3) . ?
Fe1 N5 1.901(3) . ?
Fe1 C4 1.958(9) . ?
Fe1 N6 1.987(3) . ?
Fe1 C5 1.990(10) . ?
Fe1 N7 2.010(4) . ?
Cu1 N2 2.016(4) 3_556 ?
Cu1 N2 2.016(4) . ?
Cu1 N1 2.018(4) 3_556 ?
Cu1 N1 2.018(4) . ?
N1 C3 1.469(6) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C1 1.470(6) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N3 C4 1.139(7) . ?
N4 C5 1.135(7) . ?
N5 C6 1.334(5) . ?
N5 C18 1.408(5) . ?
N6 C17 1.342(5) . ?
N6 C7 1.346(5) . ?
N7 C13 1.335(6) . ?
N7 C9 1.357(6) . ?
N8 C8 1.344(5) . ?
N8 C23 1.406(5) . ?
C1 C2 1.502(7) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 C3 1.493(7) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C6 O1 1.248(5) . ?
C6 C7 1.491(6) . ?
C7 C14 1.386(6) . ?
C8 O2 1.238(5) . ?
C8 C9 1.482(6) . ?
C9 C10 1.374(6) . ?
C10 C11 1.377(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.369(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.389(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.370(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.377(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.393(6) . ?
C18 C23 1.404(6) . ?
C19 C20 1.380(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.377(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.397(6) . ?
C22 H22 0.9300 . ?
