#------------------------------------------------------------------------------
#$Date: 2018-08-09 19:48:09 +0300 (Thu, 09 Aug 2018) $
#$Revision: 209517 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/37/7113743.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_7113743
loop_
_publ_author_name
'Salmon, Lionel'
'Thuéry, Pierre'
'Rivière, Eric'
'Girerd, Jean-Jacques'
'Ephritikhine, Michel'
_publ_section_title
;
 Structure and magnetism of the first strictly dinuclear compound
 containing paramagnetic 3d and 5f metal ions. Major influence of the CuII
 ion coordination on the exchange CuII--UIV interaction
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   6
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              762
_journal_page_last               763
_journal_paper_doi               10.1039/b212635d
_journal_year                    2003
_chemical_formula_sum            'C40.5 H42.5 Cu N4.5 O8 U'
_chemical_formula_weight         1021.86
_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                102.667(3)
_cell_angle_beta                 107.410(3)
_cell_angle_gamma                109.447(3)
_cell_formula_units_Z            2
_cell_length_a                   10.6528(5)
_cell_length_b                   13.4546(7)
_cell_length_c                   16.1262(9)
_cell_measurement_reflns_used    13267
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.73
_cell_volume                     1944.64(19)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD software (Nonius B.V., 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'φ 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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0904
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13267
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    4.764
_exptl_absorpt_correction_T_max  0.683
_exptl_absorpt_correction_T_min  0.376
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'program DELABS from PLATON (Spek, 2000)'
_exptl_crystal_colour            'translucent dark brown'
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepipedic
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.003
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.0005(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         6798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0469
_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)+(0.0379P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                4989
_reflns_number_total             6798
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7104023
_cod_data_source_file            b212635d.txt
_cod_data_source_block           1.1.5py
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C40.50 H42.50 Cu N4.50 O8 U'
_cod_database_code               7113743
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
U U 0.26388(3) 0.28664(2) 0.25481(2) 0.04986(13) Uani 1 1 d .
Cu Cu -0.04940(10) 0.34349(8) 0.21594(7) 0.0518(3) Uani 1 1 d .
O1 O 0.3015(6) 0.3245(4) 0.1309(4) 0.0546(13) Uani 1 1 d .
O2 O 0.1026(5) 0.3599(4) 0.1729(3) 0.0500(13) Uani 1 1 d .
O3 O 0.0728(5) 0.3055(4) 0.3080(4) 0.0520(13) Uani 1 1 d .
O4 O 0.2283(6) 0.2016(4) 0.3577(4) 0.0553(14) Uani 1 1 d .
N1 N -0.1909(7) 0.3314(5) 0.1010(5) 0.0570(17) Uani 1 1 d .
N2 N -0.2155(7) 0.2898(5) 0.2476(5) 0.0548(17) Uani 1 1 d .
C1 C 0.2023(9) 0.3381(6) 0.0640(6) 0.057(2) Uani 1 1 d .
C2 C 0.0886(8) 0.3515(6) 0.0862(6) 0.053(2) Uani 1 1 d .
C3 C -0.0306(8) 0.3537(6) 0.0179(5) 0.0496(19) Uani 1 1 d .
C4 C -0.0259(9) 0.3522(6) -0.0678(6) 0.056(2) Uani 1 1 d .
H4 H -0.1033 0.3526 -0.1136 0.067 Uiso 1 1 calc R
C5 C 0.0924(9) 0.3502(7) -0.0852(6) 0.059(2) Uani 1 1 d .
H5 H 0.0977 0.3555 -0.1407 0.070 Uiso 1 1 calc R
C6 C 0.2061(9) 0.3402(7) -0.0195(6) 0.059(2) Uani 1 1 d .
H6 H 0.2830 0.3350 -0.0333 0.070 Uiso 1 1 calc R
C7 C -0.1664(9) 0.3405(7) 0.0304(7) 0.058(2) Uani 1 1 d .
H7A H -0.2415 0.3386 -0.0186 0.070 Uiso 1 1 calc R
C8 C -0.3455(9) 0.2928(7) 0.0969(7) 0.064(2) Uani 1 1 d .
C9 C -0.3313(9) 0.3158(8) 0.1967(6) 0.063(2) Uani 1 1 d .
H9A H -0.3088 0.3944 0.2258 0.076 Uiso 1 1 calc R
H9B H -0.4225 0.2696 0.1976 0.076 Uiso 1 1 calc R
C10 C -0.2327(9) 0.2278(7) 0.2955(6) 0.058(2) Uani 1 1 d .
H10A H -0.3208 0.2030 0.3016 0.070 Uiso 1 1 calc R
C11 C -0.1248(9) 0.1924(6) 0.3418(6) 0.054(2) Uani 1 1 d .
C12 C 0.0155(9) 0.2264(6) 0.3401(5) 0.053(2) Uani 1 1 d .
C13 C 0.1072(9) 0.1737(6) 0.3717(5) 0.052(2) Uani 1 1 d .
C14 C 0.0590(9) 0.0941(7) 0.4111(6) 0.058(2) Uani 1 1 d .
H14 H 0.1177 0.0600 0.4338 0.069 Uiso 1 1 calc R
C15 C -0.0748(10) 0.0649(7) 0.4171(6) 0.062(2) Uani 1 1 d .
H15 H -0.1029 0.0133 0.4456 0.075 Uiso 1 1 calc R
C16 C -0.1660(9) 0.1105(6) 0.3818(6) 0.058(2) Uani 1 1 d .
H16 H -0.2570 0.0872 0.3842 0.069 Uiso 1 1 calc R
C17 C -0.4242(9) 0.1647(7) 0.0433(7) 0.072(3) Uani 1 1 d .
H17A H -0.4308 0.1496 -0.0193 0.108 Uiso 1 1 calc R
H17B H -0.5202 0.1361 0.0424 0.108 Uiso 1 1 calc R
H17C H -0.3705 0.1285 0.0734 0.108 Uiso 1 1 calc R
C18 C -0.4226(10) 0.3557(9) 0.0522(7) 0.081(3) Uani 1 1 d .
H18A H -0.3602 0.4350 0.0794 0.121 Uiso 1 1 calc R
H18B H -0.5104 0.3416 0.0621 0.121 Uiso 1 1 calc R
H18C H -0.4461 0.3303 -0.0133 0.121 Uiso 1 1 calc R
O5 O 0.0436(5) 0.1321(4) 0.1515(4) 0.0539(13) Uani 1 1 d .
O6 O 0.3151(5) 0.1341(4) 0.1983(4) 0.0542(13) Uani 1 1 d .
C19 C -0.1647(10) -0.0409(7) 0.0712(7) 0.076(3) Uani 1 1 d .
H19A H -0.2024 -0.0615 0.1152 0.114 Uiso 1 1 calc R
H19B H -0.1887 -0.1078 0.0218 0.114 Uiso 1 1 calc R
H19C H -0.2068 0.0046 0.0463 0.114 Uiso 1 1 calc R
C20 C 0.0001(9) 0.0257(7) 0.1197(6) 0.062(2) Uani 1 1 d .
C21 C 0.0909(10) -0.0283(7) 0.1229(7) 0.068(2) Uani 1 1 d .
H21A H 0.0490 -0.1066 0.0983 0.082 Uiso 1 1 calc R
C22 C 0.2400(10) 0.0286(7) 0.1607(6) 0.064(2) Uani 1 1 d .
C23 C 0.3281(10) -0.0390(8) 0.1575(8) 0.081(3) Uani 1 1 d .
H23A H 0.3667 -0.0310 0.1114 0.122 Uiso 1 1 calc R
H23B H 0.2667 -0.1171 0.1418 0.122 Uiso 1 1 calc R
H23C H 0.4067 -0.0120 0.2172 0.122 Uiso 1 1 calc R
O7 O 0.5085(6) 0.3383(4) 0.3521(4) 0.0563(14) Uani 1 1 d .
O8 O 0.3812(5) 0.4827(4) 0.3378(4) 0.0500(13) Uani 1 1 d .
C24 C 0.7412(9) 0.4084(7) 0.4744(6) 0.061(2) Uani 1 1 d .
H24A H 0.7054 0.3367 0.4817 0.091 Uiso 1 1 calc R
H24B H 0.7927 0.4673 0.5344 0.091 Uiso 1 1 calc R
H24C H 0.8059 0.4102 0.4436 0.091 Uiso 1 1 calc R
C25 C 0.6168(8) 0.4254(7) 0.4178(6) 0.054(2) Uani 1 1 d .
C26 C 0.6211(8) 0.5321(7) 0.4378(6) 0.055(2) Uani 1 1 d .
H26A H 0.7080 0.5919 0.4814 0.066 Uiso 1 1 calc R
C27 C 0.5053(9) 0.5568(6) 0.3977(5) 0.0507(19) Uani 1 1 d .
C28 C 0.5260(9) 0.6769(6) 0.4237(6) 0.057(2) Uani 1 1 d .
H28A H 0.5757 0.7135 0.3905 0.086 Uiso 1 1 calc R
H28B H 0.5827 0.7153 0.4894 0.086 Uiso 1 1 calc R
H28C H 0.4327 0.6789 0.4080 0.086 Uiso 1 1 calc R
N3 N 0.0280(7) 0.5332(5) 0.2964(4) 0.0518(16) Uani 1 1 d .
C29 C 0.1355(9) 0.6067(6) 0.2845(6) 0.0530(19) Uani 1 1 d .
H29 H 0.1802 0.5790 0.2498 0.064 Uiso 1 1 calc R
C30 C 0.1829(9) 0.7216(7) 0.3215(6) 0.061(2) Uani 1 1 d .
H30 H 0.2564 0.7705 0.3106 0.073 Uiso 1 1 calc R
C31 C 0.1200(9) 0.7623(7) 0.3742(6) 0.067(3) Uani 1 1 d .
H31 H 0.1508 0.8396 0.4002 0.081 Uiso 1 1 calc R
C32 C 0.0109(9) 0.6886(7) 0.3889(6) 0.063(2) Uani 1 1 d .
H32 H -0.0322 0.7154 0.4254 0.076 Uiso 1 1 calc R
C33 C -0.0333(8) 0.5754(7) 0.3490(5) 0.0532(19) Uani 1 1 d .
H33 H -0.1080 0.5256 0.3583 0.064 Uiso 1 1 calc R
N4 N 0.5623(8) 0.2663(6) 0.8060(5) 0.0651(19) Uani 1 1 d .
C34 C 0.4255(10) 0.1887(7) 0.7757(6) 0.066(2) Uani 1 1 d .
H34 H 0.4099 0.1139 0.7648 0.079 Uiso 1 1 calc R
C35 C 0.3072(10) 0.2126(8) 0.7597(6) 0.071(3) Uani 1 1 d .
H35 H 0.2142 0.1555 0.7387 0.085 Uiso 1 1 calc R
C36 C 0.3282(10) 0.3221(8) 0.7752(6) 0.064(2) Uani 1 1 d .
H36 H 0.2502 0.3413 0.7654 0.077 Uiso 1 1 calc R
C37 C 0.4677(10) 0.4030(7) 0.8058(6) 0.063(2) Uani 1 1 d .
H37 H 0.4861 0.4783 0.8168 0.075 Uiso 1 1 calc R
C38 C 0.5791(10) 0.3711(8) 0.8196(6) 0.064(2) Uani 1 1 d .
H38 H 0.6728 0.4269 0.8399 0.077 Uiso 1 1 calc R
C39 C 0.5704(9) 0.9475(7) 0.5490(7) 0.065(2) Uani 1 1 d .
C40 C 0.5026(9) 1.0033(7) 0.5877(6) 0.057(2) Uani 1 1 d .
C41 C 0.4339(9) 1.0537(7) 0.5399(7) 0.066(2) 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'
U U -9.6767 9.6646 '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_3
O4 U O1 163.25(18) .
O4 U O5 82.82(18) .
O1 U O5 89.20(18) .
O4 U O6 82.19(19) .
O1 U O6 81.32(19) .
O5 U O6 71.62(18) .
O4 U O8 106.92(19) .
O1 U O8 87.88(18) .
O5 U O8 145.97(18) .
O6 U O8 140.98(18) .
O4 U O7 80.06(19) .
O1 U O7 98.21(19) .
O5 U O7 143.44(18) .
O6 U O7 74.21(18) .
O8 U O7 70.41(17) .
O4 U O2 125.04(19) .
O1 U O2 65.44(18) .
O5 U O2 72.40(17) .
O6 U O2 130.59(18) .
O8 U O2 75.59(16) .
O7 U O2 142.79(17) .
O4 U O3 65.00(18) .
O1 U O3 126.55(18) .
O5 U O3 73.29(18) .
O6 U O3 134.22(17) .
O8 U O3 81.43(17) .
O7 U O3 125.87(18) .
O2 U O3 61.16(17) .
O2 Cu N2 166.7(2) .
O2 Cu N1 95.3(3) .
N2 Cu N1 84.6(3) .
O2 Cu O3 81.6(2) .
N2 Cu O3 94.3(3) .
N1 Cu O3 161.6(2) .
O2 Cu N3 97.4(2) .
N2 Cu N3 95.8(3) .
N1 Cu N3 97.8(2) .
O3 Cu N3 100.6(2) .
C7 N1 C8 120.8(7) .
C10 N2 C9 122.6(7) .
O1 C1 C6 125.2(8) .
O1 C1 C2 115.0(8) .
C6 C1 C2 119.8(7) .
O2 C2 C1 115.2(7) .
O2 C2 C3 124.6(7) .
C1 C2 C3 120.2(8) .
C4 C3 C2 118.4(7) .
C4 C3 C7 119.4(7) .
C2 C3 C7 121.6(8) .
C5 C4 C3 120.6(7) .
C4 C5 C6 120.8(8) .
C1 C6 C5 119.8(8) .
N1 C7 C3 126.6(8) .
C18 C8 C9 110.4(7) .
C18 C8 N1 111.3(8) .
C9 C8 N1 106.6(7) .
C18 C8 C17 112.4(8) .
C9 C8 C17 109.2(8) .
N1 C8 C17 106.7(6) .
N2 C9 C8 109.1(7) .
N2 C10 C11 124.8(8) .
C16 C11 C12 117.6(8) .
C16 C11 C10 118.5(8) .
C12 C11 C10 123.5(8) .
O3 C12 C11 125.0(7) .
O3 C12 C13 113.7(8) .
C11 C12 C13 121.2(7) .
O4 C13 C14 125.5(7) .
O4 C13 C12 117.0(7) .
C14 C13 C12 117.5(8) .
C15 C14 C13 121.3(8) .
C16 C15 C14 121.0(8) .
C15 C16 C11 121.2(9) .
C20 O5 U 135.5(5) .
C22 O6 U 133.8(6) .
O5 C20 C21 124.7(8) .
O5 C20 C19 114.3(8) .
C21 C20 C19 120.9(8) .
C22 C21 C20 123.0(8) .
O6 C22 C21 127.1(8) .
O6 C22 C23 114.5(8) .
C21 C22 C23 118.4(8) .
C25 O7 U 138.2(5) .
C27 O8 U 139.0(5) .
O7 C25 C26 123.0(7) .
O7 C25 C24 117.5(7) .
C26 C25 C24 119.6(7) .
C25 C26 C27 125.0(7) .
O8 C27 C26 123.6(7) .
O8 C27 C28 116.9(7) .
C26 C27 C28 119.5(7) .
C29 N3 C33 117.6(7) .
C29 N3 Cu 116.9(5) .
C33 N3 Cu 125.3(6) .
N3 C29 C30 122.8(8) .
C31 C30 C29 118.6(9) .
C30 C31 C32 119.7(8) .
C33 C32 C31 118.9(9) .
N3 C33 C32 122.2(8) .
C38 N4 C34 115.9(8) .
N4 C34 C35 124.0(8) .
C34 C35 C36 118.8(8) .
C35 C36 C37 118.1(8) .
C38 C37 C36 119.0(8) .
N4 C38 C37 124.2(8) .
C40 C39 C41 118.4(9) 2_676
C41 C40 C39 119.3(9) .
C40 C41 C39 122.3(9) 2_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U O4 2.264(5) .
U O1 2.282(5) .
U O5 2.345(5) .
U O6 2.359(5) .
U O8 2.359(5) .
U O7 2.367(5) .
U O2 2.452(5) .
U O3 2.497(5) .
U Cu 3.5741(10) .
U Cu 7.3295(11) 1_655
U U 7.6064(8) 2_666
Cu O2 1.912(5) .
Cu N2 1.940(6) .
Cu N1 1.941(7) .
Cu O3 1.944(5) .
Cu N3 2.320(6) .
Cu Cu 8.783(2) 2_566
O1 C1 1.359(9) .
O2 C2 1.335(9) .
O3 C12 1.332(9) .
O4 C13 1.321(9) .
N1 C7 1.262(10) .
N1 C8 1.529(10) .
N2 C10 1.262(10) .
N2 C9 1.459(10) .
C1 C6 1.365(12) .
C1 C2 1.416(12) .
C2 C3 1.425(10) .
C3 C4 1.394(11) .
C3 C7 1.478(11) .
C4 C5 1.378(11) .
C5 C6 1.419(11) .
C8 C18 1.513(12) .
C8 C9 1.520(12) .
C8 C17 1.540(11) .
C10 C11 1.453(12) .
C11 C16 1.407(11) .
C11 C12 1.420(11) .
C12 C13 1.428(11) .
C13 C14 1.394(11) .
C14 C15 1.386(12) .
C15 C16 1.366(12) .
O5 C20 1.274(9) .
O6 C22 1.264(9) .
C19 C20 1.523(12) .
C20 C21 1.386(12) .
C21 C22 1.374(12) .
C22 C23 1.513(12) .
O7 C25 1.284(9) .
O8 C27 1.269(8) .
C24 C25 1.488(11) .
C25 C26 1.381(11) .
C26 C27 1.393(11) .
C27 C28 1.500(10) .
N3 C29 1.337(10) .
N3 C33 1.355(10) .
C29 C30 1.378(11) .
C30 C31 1.361(12) .
C31 C32 1.376(12) .
C32 C33 1.367(11) .
N4 C38 1.320(11) .
N4 C34 1.338(11) .
C34 C35 1.368(13) .
C35 C36 1.367(12) .
C36 C37 1.373(12) .
C37 C38 1.365(12) .
C39 C40 1.377(12) .
C39 C41 1.418(13) 2_676
C40 C41 1.346(12) .
C41 C39 1.418(13) 2_676
