#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:21:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179786 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/82/7008204.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_7008204
loop_
_publ_author_name
'Mehdoui, Thouraya'
'Berthet, Jean-Claude'
'Thuery, Pierre'
'Ephritikhine, Michel'
_publ_section_title
;
 The distinct affinity of cyclopentadienyl ligands towards trivalent
 uranium over lanthanide ions. Evidence for cooperative ligation and
 back-bonding in the actinide complexes.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1263
_journal_page_last               1272
_journal_paper_doi               10.1039/b419088b
_journal_year                    2005
_chemical_formula_sum            'C24 H28 I2 N3 Nd'
_chemical_formula_weight         756.53
_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                102.409(3)
_cell_angle_beta                 93.915(3)
_cell_angle_gamma                108.264(4)
_cell_formula_units_Z            2
_cell_length_a                   8.3944(4)
_cell_length_b                   8.7929(5)
_cell_length_c                   19.0781(12)
_cell_measurement_reflns_used    25027
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.21
_cell_volume                     1291.96(13)
_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); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method       'one φ and four ω scans with 2° steps'
_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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25027
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    4.414
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'program DELABS from PLATON (Spek, 2003)'
_exptl_crystal_colour            'translucent light blue'
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0222
_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)+(0.0190P)²+0.8166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0580
_reflns_number_gt                4674
_reflns_number_total             4908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b419088b.txt
_cod_data_source_block           1
_cod_database_code               7008204
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
Nd Nd 0.51970(2) 0.261047(19) 0.262065(9) 0.03519(6) Uani 1 1 d . . .
I1 I 0.76716(3) 0.14209(2) 0.166500(11) 0.04093(7) Uani 1 1 d . . .
I2 I 0.32953(3) 0.29983(3) 0.399719(12) 0.04548(7) Uani 1 1 d . . .
N1 N 0.2845(3) -0.0294(3) 0.22230(15) 0.0392(6) Uani 1 1 d . . .
N2 N 0.6285(4) 0.0821(3) 0.34128(15) 0.0423(6) Uani 1 1 d . . .
N3 N 0.7970(3) 0.4725(3) 0.34305(14) 0.0403(6) Uani 1 1 d . . .
C1 C 0.3950(4) 0.3418(4) 0.13780(17) 0.0395(7) Uani 1 1 d . . .
C2 C 0.2844(4) 0.3530(4) 0.19038(18) 0.0420(7) Uani 1 1 d . . .
H2 H 0.1731 0.2834 0.1862 0.050 Uiso 1 1 calc R . .
C3 C 0.3711(4) 0.4870(4) 0.24991(18) 0.0432(7) Uani 1 1 d . . .
H3 H 0.3258 0.5210 0.2912 0.052 Uiso 1 1 calc R . .
C4 C 0.5405(4) 0.5628(4) 0.23668(16) 0.0372(6) Uani 1 1 d . . .
H4 H 0.6249 0.6543 0.2666 0.045 Uiso 1 1 calc R . .
C5 C 0.5516(4) 0.4674(4) 0.16768(18) 0.0406(7) Uani 1 1 d . . .
H5 H 0.6488 0.4856 0.1455 0.049 Uiso 1 1 calc R . .
C6 C 0.3431(4) 0.2338(4) 0.06013(17) 0.0411(7) Uani 1 1 d . . .
C7 C 0.2749(5) 0.0486(4) 0.05848(19) 0.0494(8) Uani 1 1 d . . .
H7A H 0.3638 0.0172 0.0789 0.074 Uiso 1 1 calc R . .
H7B H 0.2354 -0.0151 0.0092 0.074 Uiso 1 1 calc R . .
H7C H 0.1828 0.0285 0.0863 0.074 Uiso 1 1 calc R . .
C8 C 0.2001(5) 0.2772(4) 0.02220(19) 0.0478(8) Uani 1 1 d . . .
H8A H 0.1055 0.2588 0.0487 0.072 Uiso 1 1 calc R . .
H8B H 0.1648 0.2085 -0.0264 0.072 Uiso 1 1 calc R . .
H8C H 0.2414 0.3913 0.0208 0.072 Uiso 1 1 calc R . .
C9 C 0.4932(5) 0.2645(4) 0.01718(19) 0.0473(8) Uani 1 1 d . . .
H9A H 0.5355 0.3793 0.0171 0.071 Uiso 1 1 calc R . .
H9B H 0.4564 0.1983 -0.0318 0.071 Uiso 1 1 calc R . .
H9C H 0.5815 0.2350 0.0394 0.071 Uiso 1 1 calc R . .
C10 C 0.1172(4) -0.0510(4) 0.21787(18) 0.0407(7) Uani 1 1 d . . .
H10 H 0.0842 0.0363 0.2409 0.049 Uiso 1 1 calc R . .
C11 C -0.0067(4) -0.1969(4) 0.18075(19) 0.0445(7) Uani 1 1 d . . .
H11 H -0.1208 -0.2076 0.1788 0.053 Uiso 1 1 calc R . .
C12 C 0.0424(5) -0.3276(4) 0.14625(19) 0.0457(8) Uani 1 1 d . . .
H12 H -0.0385 -0.4267 0.1201 0.055 Uiso 1 1 calc R . .
C13 C 0.2124(5) -0.3086(4) 0.15127(19) 0.0459(8) Uani 1 1 d . . .
H13 H 0.2479 -0.3951 0.1294 0.055 Uiso 1 1 calc R . .
C14 C 0.3289(4) -0.1585(4) 0.18932(18) 0.0434(7) Uani 1 1 d . . .
H14 H 0.4436 -0.1460 0.1923 0.052 Uiso 1 1 calc R . .
C15 C 0.5187(4) -0.0237(4) 0.37170(18) 0.0426(7) Uani 1 1 d . . .
H15 H 0.4047 -0.0338 0.3646 0.051 Uiso 1 1 calc R . .
C16 C 0.5669(5) -0.1182(4) 0.41302(19) 0.0459(8) Uani 1 1 d . . .
H16 H 0.4872 -0.1907 0.4327 0.055 Uiso 1 1 calc R . .
C17 C 0.7369(5) -0.1019(4) 0.42424(19) 0.0459(8) Uani 1 1 d . . .
H17 H 0.7736 -0.1624 0.4523 0.055 Uiso 1 1 calc R . .
C18 C 0.8513(4) 0.0053(4) 0.39322(18) 0.0432(7) Uani 1 1 d . . .
H18 H 0.9658 0.0174 0.3995 0.052 Uiso 1 1 calc R . .
C19 C 0.7918(4) 0.0945(4) 0.35252(18) 0.0418(7) Uani 1 1 d . . .
H19 H 0.8694 0.1668 0.3319 0.050 Uiso 1 1 calc R . .
C20 C 0.8177(4) 0.5149(4) 0.41574(18) 0.0415(7) Uani 1 1 d . . .
H20 H 0.7312 0.4625 0.4393 0.050 Uiso 1 1 calc R . .
C21 C 0.9633(4) 0.6338(4) 0.45721(19) 0.0448(7) Uani 1 1 d . . .
H21 H 0.9745 0.6593 0.5076 0.054 Uiso 1 1 calc R . .
C22 C 1.0921(4) 0.7143(4) 0.4224(2) 0.0468(8) Uani 1 1 d . . .
H22 H 1.1904 0.7955 0.4490 0.056 Uiso 1 1 calc R . .
C23 C 1.0713(4) 0.6712(4) 0.34758(19) 0.0441(7) Uani 1 1 d . . .
H23 H 1.1555 0.7230 0.3229 0.053 Uiso 1 1 calc R . .
C24 C 0.9244(4) 0.5508(4) 0.30996(19) 0.0439(7) Uani 1 1 d . . .
H24 H 0.9120 0.5218 0.2596 0.053 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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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
N1 Nd N3 152.16(8) . . ?
N1 Nd N2 76.49(8) . . ?
N3 Nd N2 75.81(8) . . ?
N1 Nd I1 92.40(6) . . ?
N3 Nd I1 84.57(6) . . ?
N2 Nd I1 78.19(6) . . ?
N1 Nd I2 83.13(6) . . ?
N3 Nd I2 88.30(6) . . ?
N2 Nd I2 77.45(6) . . ?
I1 Nd I2 155.612(8) . . ?
C14 N1 C10 117.4(3) . . ?
C14 N1 Nd 117.8(2) . . ?
C10 N1 Nd 123.0(2) . . ?
C19 N2 C15 117.0(3) . . ?
C19 N2 Nd 122.2(2) . . ?
C15 N2 Nd 120.8(2) . . ?
C20 N3 C24 117.7(3) . . ?
C20 N3 Nd 123.9(2) . . ?
C24 N3 Nd 118.3(2) . . ?
C5 C1 C2 106.3(3) . . ?
C5 C1 C6 127.3(3) . . ?
C2 C1 C6 125.7(3) . . ?
C3 C2 C1 108.8(3) . . ?
C2 C3 C4 109.1(3) . . ?
C5 C4 C3 105.1(3) . . ?
C1 C5 C4 110.7(3) . . ?
C1 C6 C9 111.1(3) . . ?
C1 C6 C7 111.6(3) . . ?
C9 C6 C7 108.7(3) . . ?
C1 C6 C8 108.7(3) . . ?
C9 C6 C8 108.7(3) . . ?
C7 C6 C8 108.0(3) . . ?
N1 C10 C11 122.9(3) . . ?
C10 C11 C12 118.6(3) . . ?
C13 C12 C11 119.2(3) . . ?
C12 C13 C14 118.7(3) . . ?
N1 C14 C13 123.1(3) . . ?
N2 C15 C16 123.4(3) . . ?
C17 C16 C15 118.3(3) . . ?
C18 C17 C16 119.1(3) . . ?
C17 C18 C19 118.6(3) . . ?
N2 C19 C18 123.5(3) . . ?
N3 C20 C21 122.5(3) . . ?
C20 C21 C22 119.1(3) . . ?
C23 C22 C21 118.6(3) . . ?
C24 C23 C22 119.2(3) . . ?
N3 C24 C23 122.9(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
Nd N1 2.607(3) . ?
Nd N3 2.612(3) . ?
Nd C3 2.696(3) . ?
Nd N2 2.707(3) . ?
Nd C2 2.745(3) . ?
Nd C4 2.753(3) . ?
Nd C5 2.788(3) . ?
Nd C1 2.841(3) . ?
Nd I1 3.1293(3) . ?
Nd I2 3.1765(3) . ?
N1 C14 1.347(4) . ?
N1 C10 1.350(4) . ?
N2 C19 1.339(4) . ?
N2 C15 1.349(4) . ?
N3 C20 1.340(4) . ?
N3 C24 1.354(4) . ?
C1 C5 1.411(5) . ?
C1 C2 1.421(5) . ?
C1 C6 1.528(4) . ?
C2 C3 1.408(5) . ?
C3 C4 1.434(5) . ?
C4 C5 1.427(4) . ?
C6 C9 1.534(5) . ?
C6 C7 1.540(4) . ?
C6 C8 1.548(5) . ?
C10 C11 1.379(5) . ?
C11 C12 1.391(5) . ?
C12 C13 1.377(5) . ?
C13 C14 1.381(5) . ?
C15 C16 1.388(5) . ?
C16 C17 1.385(5) . ?
C17 C18 1.383(5) . ?
C18 C19 1.386(5) . ?
C20 C21 1.387(5) . ?
C21 C22 1.391(5) . ?
C22 C23 1.379(5) . ?
C23 C24 1.375(5) . ?
