#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:57:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179770 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/66/7006610.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_7006610
loop_
_publ_author_name
'Zhang, Jie'
'Cai, Ruifang'
'Weng, Linhong'
'Zhou, Xigeng'
_publ_section_title
;
 Unusual modification methods for the ureido ligand of lanthanocene
 derivatives.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1168
_journal_page_last               1173
_journal_paper_doi               10.1039/b512200g
_journal_year                    2006
_chemical_formula_sum            'C54 H58 N4 O4 S2 Y2'
_chemical_formula_weight         1068.98
_chemical_name_systematic
;
?
;
_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                115.648(4)
_cell_angle_beta                 101.544(4)
_cell_angle_gamma                100.942(4)
_cell_formula_units_Z            1
_cell_length_a                   11.192(3)
_cell_length_b                   11.414(4)
_cell_length_c                   12.089(4)
_cell_measurement_reflns_used    1015
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.489
_cell_measurement_theta_min      2.850
_cell_volume                     1295.5(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5455
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        3.63
_exptl_absorpt_coefficient_mu    2.357
_exptl_absorpt_correction_T_max  0.7188
_exptl_absorpt_correction_T_min  0.6500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0447
_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)+(0.0547P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                3014
_reflns_number_total             4500
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512200g.txt
_cod_data_source_block           f50628a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_database_code               7006610
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
Y1 Y 0.51474(4) -0.07236(4) 0.62169(4) 0.04411(16) Uani 1 1 d . . .
S1 S 0.22381(12) 0.09711(13) 0.63256(13) 0.0657(4) Uani 1 1 d . . .
N1 N 0.3101(3) 0.1450(3) 0.4529(3) 0.0445(8) Uani 1 1 d . . .
N2 N 0.1730(5) 0.6545(5) 0.8701(4) 0.1039(16) Uani 1 1 d . . .
H2B H 0.0987 0.6656 0.8558 0.125 Uiso 1 1 calc R . .
H2C H 0.2403 0.7242 0.9202 0.125 Uiso 1 1 calc R . .
O1 O 0.4028(2) 0.0323(3) 0.5325(2) 0.0465(7) Uani 1 1 d . . .
C1 C 0.4377(6) -0.3182(6) 0.5951(8) 0.092(2) Uani 1 1 d . . .
H1A H 0.4897 -0.3592 0.6338 0.111 Uiso 1 1 calc R . .
C2 C 0.4134(5) -0.3408(5) 0.4736(7) 0.0815(17) Uani 1 1 d . . .
H2A H 0.4488 -0.3985 0.4103 0.098 Uiso 1 1 calc R . .
C3 C 0.3188(5) -0.2904(5) 0.4449(6) 0.0770(15) Uani 1 1 d . . .
H3A H 0.2749 -0.3070 0.3583 0.092 Uiso 1 1 calc R . .
C4 C 0.2801(5) -0.2354(5) 0.5493(7) 0.0805(17) Uani 1 1 d . . .
H4A H 0.2032 -0.2062 0.5499 0.097 Uiso 1 1 calc R . .
C5 C 0.3498(7) -0.2514(7) 0.6458(6) 0.104(2) Uani 1 1 d . . .
H5A H 0.3307 -0.2382 0.7252 0.125 Uiso 1 1 calc R . .
C6 C 0.5968(6) 0.0234(6) 0.8740(4) 0.0810(16) Uani 1 1 d . . .
H6A H 0.5769 -0.0281 0.9187 0.097 Uiso 1 1 calc R . .
C7 C 0.5310(5) 0.1113(6) 0.8552(5) 0.0831(16) Uani 1 1 d . . .
H7A H 0.4581 0.1307 0.8850 0.100 Uiso 1 1 calc R . .
C8 C 0.6031(6) 0.1847(5) 0.8125(5) 0.0748(15) Uani 1 1 d . . .
H8A H 0.5894 0.2639 0.8058 0.090 Uiso 1 1 calc R . .
C9 C 0.7098(5) 0.1435(5) 0.8048(4) 0.0684(14) Uani 1 1 d . . .
H9A H 0.7840 0.1883 0.7901 0.082 Uiso 1 1 calc R . .
C10 C 0.7062(5) 0.0451(5) 0.8427(4) 0.0708(14) Uani 1 1 d . . .
H10A H 0.7772 0.0101 0.8598 0.085 Uiso 1 1 calc R . .
C11 C 0.3166(4) 0.0946(4) 0.5285(4) 0.0440(10) Uani 1 1 d . . .
C12 C 0.2087(4) 0.1963(4) 0.4226(4) 0.0469(10) Uani 1 1 d . . .
C13 C 0.0866(4) 0.1111(5) 0.3503(4) 0.0573(12) Uani 1 1 d . . .
H13A H 0.0681 0.0178 0.3216 0.069 Uiso 1 1 calc R . .
C14 C -0.0097(4) 0.1615(5) 0.3193(5) 0.0675(13) Uani 1 1 d . . .
H14A H -0.0925 0.1024 0.2694 0.081 Uiso 1 1 calc R . .
C15 C 0.0169(5) 0.2989(6) 0.3621(5) 0.0769(15) Uani 1 1 d . . .
H15A H -0.0485 0.3335 0.3431 0.092 Uiso 1 1 calc R . .
C16 C 0.1384(5) 0.3846(5) 0.4321(5) 0.0754(15) Uani 1 1 d . . .
H16A H 0.1565 0.4778 0.4601 0.090 Uiso 1 1 calc R . .
C17 C 0.2350(4) 0.3338(4) 0.4617(5) 0.0626(13) Uani 1 1 d . . .
H17A H 0.3185 0.3925 0.5083 0.075 Uiso 1 1 calc R . .
C18 C 0.2088(4) 0.2635(5) 0.6960(4) 0.0575(12) Uani 1 1 d . . .
C19 C 0.0896(5) 0.2822(5) 0.6729(4) 0.0651(13) Uani 1 1 d . . .
H19A H 0.0166 0.2075 0.6175 0.078 Uiso 1 1 calc R . .
C20 C 0.0794(5) 0.4123(6) 0.7324(5) 0.0741(15) Uani 1 1 d . . .
H20A H -0.0014 0.4233 0.7175 0.089 Uiso 1 1 calc R . .
C21 C 0.1843(5) 0.5253(6) 0.8127(4) 0.0710(14) Uani 1 1 d . . .
C22 C 0.3030(5) 0.5043(6) 0.8325(5) 0.0806(15) Uani 1 1 d . . .
H22A H 0.3765 0.5792 0.8851 0.097 Uiso 1 1 calc R . .
C23 C 0.3142(5) 0.3763(5) 0.7766(5) 0.0705(14) Uani 1 1 d . . .
H23A H 0.3949 0.3653 0.7935 0.085 Uiso 1 1 calc R . .
O2 O 0.9335(8) 0.6970(10) 0.9485(8) 0.230(3) Uiso 1 1 d . . .
C24 C 0.8829(14) 0.8012(15) 0.9608(13) 0.257(6) Uiso 1 1 d . . .
H24A H 0.8939 0.8241 0.8942 0.308 Uiso 1 1 calc R . .
H24B H 0.9317 0.8814 1.0440 0.308 Uiso 1 1 calc R . .
C25 C 0.7506(13) 0.7714(15) 0.9513(13) 0.247(6) Uiso 1 1 d . . .
H25A H 0.7394 0.8193 1.0352 0.296 Uiso 1 1 calc R . .
H25B H 0.7030 0.7949 0.8919 0.296 Uiso 1 1 calc R . .
C26 C 0.7140(12) 0.6332(14) 0.9047(12) 0.237(5) Uiso 1 1 d . . .
H26A H 0.6674 0.5857 0.8127 0.284 Uiso 1 1 calc R . .
H26B H 0.6585 0.6086 0.9485 0.284 Uiso 1 1 calc R . .
C27 C 0.8311(11) 0.5945(12) 0.9280(11) 0.215(5) Uiso 1 1 d . . .
H27A H 0.8429 0.5813 1.0030 0.258 Uiso 1 1 calc R . .
H27B H 0.8238 0.5095 0.8537 0.258 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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 Y1 O1 66.54(10) . 2_656 ?
O1 Y1 N1 120.16(10) . 2_656 ?
O1 Y1 N1 53.75(10) 2_656 2_656 ?
O1 Y1 C1 128.96(15) . . ?
O1 Y1 C1 122.2(2) 2_656 . ?
N1 Y1 C1 84.72(19) 2_656 . ?
O1 Y1 C7 90.42(15) . . ?
O1 Y1 C7 127.29(17) 2_656 . ?
N1 Y1 C7 127.42(14) 2_656 . ?
C1 Y1 C7 109.3(3) . . ?
O1 Y1 C4 80.86(15) . . ?
O1 Y1 C4 120.65(18) 2_656 . ?
N1 Y1 C4 125.01(15) 2_656 . ?
C1 Y1 C4 50.32(17) . . ?
C7 Y1 C4 99.6(2) . . ?
O1 Y1 C6 121.66(15) . . ?
O1 Y1 C6 135.78(15) 2_656 . ?
N1 Y1 C6 104.58(16) 2_656 . ?
C1 Y1 C6 87.8(2) . . ?
C7 Y1 C6 31.24(16) . . ?
C4 Y1 C6 103.4(2) . . ?
O1 Y1 C5 108.6(2) . . ?
O1 Y1 C5 143.52(16) 2_656 . ?
N1 Y1 C5 116.2(2) 2_656 . ?
C1 Y1 C5 31.50(19) . . ?
C7 Y1 C5 87.7(2) . . ?
C4 Y1 C5 30.13(17) . . ?
C6 Y1 C5 79.0(2) . . ?
O1 Y1 C2 108.94(18) . . ?
O1 Y1 C2 96.17(16) 2_656 . ?
N1 Y1 C2 76.16(13) 2_656 . ?
C1 Y1 C2 29.33(17) . . ?
C7 Y1 C2 136.5(2) . . ?
C4 Y1 C2 48.96(16) . . ?
C6 Y1 C2 117.0(2) . . ?
C5 Y1 C2 49.58(19) . . ?
O1 Y1 C3 81.34(15) . . ?
O1 Y1 C3 95.05(15) 2_656 . ?
N1 Y1 C3 99.05(17) 2_656 . ?
C1 Y1 C3 49.35(18) . . ?
C7 Y1 C3 129.1(2) . . ?
C4 Y1 C3 29.50(15) . . ?
C6 Y1 C3 128.35(18) . . ?
C5 Y1 C3 49.39(18) . . ?
C2 Y1 C3 29.59(15) . . ?
O1 Y1 C8 78.48(13) . . ?
O1 Y1 C8 97.11(15) 2_656 . ?
N1 Y1 C8 110.34(16) 2_656 . ?
C1 Y1 C8 137.6(2) . . ?
C7 Y1 C8 30.29(16) . . ?
C4 Y1 C8 124.0(2) . . ?
C6 Y1 C8 50.57(17) . . ?
C5 Y1 C8 117.9(2) . . ?
C2 Y1 C8 166.5(2) . . ?
C3 Y1 C8 149.9(2) . . ?
O1 Y1 C9 99.97(14) . . ?
O1 Y1 C9 86.86(13) 2_656 . ?
N1 Y1 C9 81.61(14) 2_656 . ?
C1 Y1 C9 128.99(19) . . ?
C7 Y1 C9 49.62(16) . . ?
C4 Y1 C9 149.1(2) . . ?
C6 Y1 C9 49.67(16) . . ?
C5 Y1 C9 128.63(19) . . ?
C2 Y1 C9 149.7(2) . . ?
C3 Y1 C9 178.00(17) . . ?
C8 Y1 C9 29.92(14) . . ?
C18 S1 C11 103.3(2) . . ?
C11 N1 C12 123.3(3) . . ?
C11 N1 Y1 94.1(2) . 2_656 ?
C12 N1 Y1 141.5(3) . 2_656 ?
C11 O1 Y1 151.0(2) . . ?
C11 O1 Y1 95.2(2) . 2_656 ?
Y1 O1 Y1 113.46(10) . 2_656 ?
C2 C1 C5 106.5(6) . . ?
C2 C1 Y1 76.0(3) . . ?
C5 C1 Y1 74.7(3) . . ?
C1 C2 C3 110.2(6) . . ?
C1 C2 Y1 74.7(3) . . ?
C3 C2 Y1 75.4(3) . . ?
C4 C3 C2 108.4(5) . . ?
C4 C3 Y1 74.6(3) . . ?
C2 C3 Y1 75.0(3) . . ?
C3 C4 C5 108.9(5) . . ?
C3 C4 Y1 75.9(3) . . ?
C5 C4 Y1 75.2(3) . . ?
C4 C5 C1 106.0(5) . . ?
C4 C5 Y1 74.7(3) . . ?
C1 C5 Y1 73.8(3) . . ?
C10 C6 C7 107.4(5) . . ?
C10 C6 Y1 75.8(3) . . ?
C7 C6 Y1 74.2(3) . . ?
C8 C7 C6 107.6(5) . . ?
C8 C7 Y1 75.7(3) . . ?
C6 C7 Y1 74.6(3) . . ?
C9 C8 C7 107.5(5) . . ?
C9 C8 Y1 75.1(3) . . ?
C7 C8 Y1 74.0(3) . . ?
C8 C9 C10 109.3(5) . . ?
C8 C9 Y1 75.0(3) . . ?
C10 C9 Y1 74.9(3) . . ?
C6 C10 C9 108.2(5) . . ?
C6 C10 Y1 74.4(3) . . ?
C9 C10 Y1 74.9(3) . . ?
N1 C11 O1 117.0(4) . . ?
N1 C11 S1 128.8(3) . . ?
O1 C11 S1 114.2(3) . . ?
N1 C11 Y1 59.4(2) . 2_656 ?
O1 C11 Y1 57.56(18) . 2_656 ?
S1 C11 Y1 171.7(2) . 2_656 ?
C13 C12 C17 118.9(4) . . ?
C13 C12 N1 121.4(4) . . ?
C17 C12 N1 119.7(4) . . ?
C12 C13 C14 120.8(4) . . ?
C15 C14 C13 119.8(4) . . ?
C16 C15 C14 120.1(5) . . ?
C15 C16 C17 120.0(5) . . ?
C16 C17 C12 120.4(4) . . ?
C23 C18 C19 118.4(4) . . ?
C23 C18 S1 120.5(4) . . ?
C19 C18 S1 120.9(4) . . ?
C20 C19 C18 119.7(5) . . ?
C21 C20 C19 122.1(5) . . ?
C20 C21 N2 121.6(5) . . ?
C20 C21 C22 117.1(5) . . ?
N2 C21 C22 121.4(5) . . ?
C23 C22 C21 121.4(5) . . ?
C22 C23 C18 121.2(5) . . ?
C27 O2 C24 103.5(10) . . ?
O2 C24 C25 114.9(13) . . ?
C26 C25 C24 101.9(13) . . ?
C25 C26 C27 107.8(12) . . ?
O2 C27 C26 108.4(10) . . ?
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
Y1 O1 2.303(3) . ?
Y1 O1 2.408(2) 2_656 ?
Y1 N1 2.454(3) 2_656 ?
Y1 C1 2.629(5) . ?
Y1 C7 2.631(5) . ?
Y1 C4 2.634(5) . ?
Y1 C6 2.637(5) . ?
Y1 C5 2.640(5) . ?
Y1 C2 2.645(5) . ?
Y1 C3 2.649(5) . ?
Y1 C8 2.652(5) . ?
Y1 C9 2.653(4) . ?
S1 C18 1.771(5) . ?
S1 C11 1.779(4) . ?
N1 C11 1.270(5) . ?
N1 C12 1.428(5) . ?
N1 Y1 2.454(3) 2_656 ?
N2 C21 1.376(6) . ?
O1 C11 1.308(4) . ?
O1 Y1 2.408(2) 2_656 ?
C1 C2 1.335(8) . ?
C1 C5 1.430(8) . ?
C2 C3 1.352(7) . ?
C3 C4 1.345(7) . ?
C4 C5 1.371(8) . ?
C6 C10 1.362(7) . ?
C6 C7 1.418(7) . ?
C7 C8 1.380(7) . ?
C8 C9 1.369(7) . ?
C9 C10 1.382(7) . ?
C11 Y1 2.842(4) 2_656 ?
C12 C13 1.364(5) . ?
C12 C17 1.377(5) . ?
C13 C14 1.375(6) . ?
C14 C15 1.369(7) . ?
C15 C16 1.357(7) . ?
C16 C17 1.377(6) . ?
C18 C23 1.370(6) . ?
C18 C19 1.383(6) . ?
C19 C20 1.381(7) . ?
C20 C21 1.368(7) . ?
C21 C22 1.386(7) . ?
C22 C23 1.362(7) . ?
O2 C27 1.367(11) . ?
O2 C24 1.376(14) . ?
C24 C25 1.424(14) . ?
C25 C26 1.366(14) . ?
C26 C27 1.474(13) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2B O2 0.86 2.35 3.072(10) 141.3 1_455
