#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/57/4085773.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_4085773
loop_
_publ_author_name
'Selikhov, Alexander N.'
'Mahrova, Tatyana V.'
'Cherkasov, Anton V.'
'Fukin, Georgy K.'
'Larionova, Joulia'
'Long, Jêrome'
'Trifonov, Alexander A.'
_publ_section_title
;
 Base-Free Lanthanoidocenes(II) Coordinated by Bulky
 Pentabenzylcyclopentadienyl Ligands
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              1991
_journal_paper_doi               10.1021/acs.organomet.5b00243
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C88 H90 I2 O4 Yb2'
_chemical_formula_weight         1811.48
_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                 97.3273(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.29408(19)
_cell_length_b                   10.36858(15)
_cell_length_c                   25.2760(3)
_cell_measurement_reflns_used    16735
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.3146
_cell_measurement_theta_min      2.8789
_cell_volume                     3715.55(9)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL  (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            68794
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    3.384
_exptl_absorpt_correction_T_max  0.8490
_exptl_absorpt_correction_T_min  0.3447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SCALE3 ABSPACK, CrysAlisPro, Agilent Technologies (2012) 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.968
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         9862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0397
_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)+(0.0397P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                7570
_reflns_number_total             9862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00243_si_002.cif
_cod_data_source_block           ybcpbni
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4085770--4085776.cif.
;
_cod_original_cell_volume        3715.54(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4085773
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
Yb1 Yb 0.412126(10) 0.101107(15) 0.429783(6) 0.01617(4) Uani 1 1 d .
I1 I 0.599866(17) -0.05063(3) 0.447916(9) 0.02390(6) Uani 1 1 d .
C1 C 0.3441(2) -0.0643(3) 0.35175(14) 0.0180(8) Uani 1 1 d .
C2 C 0.2999(2) -0.0966(3) 0.39767(13) 0.0174(7) Uani 1 1 d .
C3 C 0.2385(2) 0.0056(3) 0.40796(12) 0.0140(7) Uani 1 1 d .
C4 C 0.2457(2) 0.1031(4) 0.36883(13) 0.0181(8) Uani 1 1 d .
C5 C 0.3111(2) 0.0598(4) 0.33438(13) 0.0177(8) Uani 1 1 d .
C6 C 0.4146(3) -0.1441(4) 0.32716(14) 0.0229(8) Uani 1 1 d .
H6A H 0.4638 -0.1715 0.3561 0.027 Uiso 1 1 calc R
H6B H 0.4455 -0.0875 0.3030 0.027 Uiso 1 1 calc R
C7 C 0.3799(2) -0.2639(4) 0.29585(14) 0.0206(8) Uani 1 1 d .
C8 C 0.4287(3) -0.3806(4) 0.30330(16) 0.0263(9) Uani 1 1 d .
H8A H 0.4812 -0.3873 0.3303 0.032 Uiso 1 1 calc R
C9 C 0.4014(3) -0.4866(4) 0.27176(18) 0.0333(10) Uani 1 1 d .
H9A H 0.4365 -0.5644 0.2769 0.040 Uiso 1 1 calc R
C10 C 0.3249(3) -0.4816(4) 0.23337(17) 0.0317(10) Uani 1 1 d .
H10A H 0.3070 -0.5550 0.2120 0.038 Uiso 1 1 calc R
C11 C 0.2739(3) -0.3683(4) 0.22612(15) 0.0258(9) Uani 1 1 d .
H11A H 0.2203 -0.3640 0.1998 0.031 Uiso 1 1 calc R
C12 C 0.3006(3) -0.2611(4) 0.25710(14) 0.0236(9) Uani 1 1 d .
H12A H 0.2644 -0.1842 0.2520 0.028 Uiso 1 1 calc R
C13 C 0.3196(3) -0.2182(3) 0.43112(14) 0.0218(8) Uani 1 1 d .
H13A H 0.3718 -0.2661 0.4178 0.026 Uiso 1 1 calc R
H13B H 0.3411 -0.1926 0.4684 0.026 Uiso 1 1 calc R
C14 C 0.2356(2) -0.3081(3) 0.43075(14) 0.0186(8) Uani 1 1 d .
C15 C 0.1995(3) -0.3380(4) 0.47775(15) 0.0251(9) Uani 1 1 d .
H15A H 0.2284 -0.3029 0.5106 0.030 Uiso 1 1 calc R
C16 C 0.1223(3) -0.4179(4) 0.47738(17) 0.0323(10) Uani 1 1 d .
H16A H 0.0983 -0.4366 0.5099 0.039 Uiso 1 1 calc R
C17 C 0.0793(3) -0.4713(4) 0.43012(17) 0.0308(10) Uani 1 1 d .
H17A H 0.0265 -0.5270 0.4301 0.037 Uiso 1 1 calc R
C18 C 0.1146(3) -0.4420(4) 0.38290(16) 0.0260(9) Uani 1 1 d .
H18A H 0.0857 -0.4771 0.3501 0.031 Uiso 1 1 calc R
C19 C 0.1922(3) -0.3611(4) 0.38366(14) 0.0209(8) Uani 1 1 d .
H19A H 0.2161 -0.3417 0.3512 0.025 Uiso 1 1 calc R
C20 C 0.1794(2) 0.0147(3) 0.45366(13) 0.0158(7) Uani 1 1 d .
H20A H 0.1962 0.0955 0.4735 0.019 Uiso 1 1 calc R
H20B H 0.1965 -0.0580 0.4784 0.019 Uiso 1 1 calc R
C21 C 0.0731(2) 0.0127(4) 0.43748(13) 0.0174(8) Uani 1 1 d .
C22 C 0.0281(3) -0.0962(4) 0.41526(14) 0.0216(8) Uani 1 1 d .
H22A H 0.0644 -0.1703 0.4093 0.026 Uiso 1 1 calc R
C23 C -0.0687(3) -0.1000(4) 0.40152(15) 0.0291(9) Uani 1 1 d .
H23A H -0.0982 -0.1764 0.3869 0.035 Uiso 1 1 calc R
C24 C -0.1232(3) 0.0090(4) 0.40924(15) 0.0309(10) Uani 1 1 d .
H24A H -0.1896 0.0078 0.3995 0.037 Uiso 1 1 calc R
C25 C -0.0785(3) 0.1185(4) 0.43126(15) 0.0319(10) Uani 1 1 d .
H25A H -0.1147 0.1931 0.4366 0.038 Uiso 1 1 calc R
C26 C 0.0183(3) 0.1207(4) 0.44555(14) 0.0239(9) Uani 1 1 d .
H26A H 0.0476 0.1964 0.4610 0.029 Uiso 1 1 calc R
C27 C 0.1953(2) 0.2314(3) 0.36488(13) 0.0167(7) Uani 1 1 d .
H27A H 0.2433 0.3005 0.3658 0.020 Uiso 1 1 calc R
H27B H 0.1627 0.2419 0.3969 0.020 Uiso 1 1 calc R
C28 C 0.1237(2) 0.2513(3) 0.31580(13) 0.0163(7) Uani 1 1 d .
C29 C 0.0420(3) 0.1763(4) 0.30644(14) 0.0219(8) Uani 1 1 d .
H29A H 0.0308 0.1101 0.3309 0.026 Uiso 1 1 calc R
C30 C -0.0231(3) 0.1982(4) 0.26153(14) 0.0253(9) Uani 1 1 d .
H30A H -0.0794 0.1488 0.2560 0.030 Uiso 1 1 calc R
C31 C -0.0058(3) 0.2923(4) 0.22477(15) 0.0259(9) Uani 1 1 d .
H31A H -0.0496 0.3063 0.1938 0.031 Uiso 1 1 calc R
C32 C 0.0747(3) 0.3644(4) 0.23353(15) 0.0285(10) Uani 1 1 d .
H32A H 0.0868 0.4286 0.2085 0.034 Uiso 1 1 calc R
C33 C 0.1389(3) 0.3446(4) 0.27874(14) 0.0244(9) Uani 1 1 d .
H33A H 0.1943 0.3960 0.2843 0.029 Uiso 1 1 calc R
C34 C 0.3382(3) 0.1354(4) 0.28739(13) 0.0225(9) Uani 1 1 d .
H34A H 0.4054 0.1177 0.2845 0.027 Uiso 1 1 calc R
H34B H 0.3329 0.2284 0.2954 0.027 Uiso 1 1 calc R
C35 C 0.2817(3) 0.1099(4) 0.23292(13) 0.0196(8) Uani 1 1 d .
C36 C 0.1989(3) 0.0389(4) 0.22692(15) 0.0223(8) Uani 1 1 d .
H36A H 0.1752 0.0045 0.2574 0.027 Uiso 1 1 calc R
C37 C 0.1502(3) 0.0177(4) 0.17598(16) 0.0331(11) Uani 1 1 d .
H37A H 0.0937 -0.0317 0.1720 0.040 Uiso 1 1 calc R
C38 C 0.1833(3) 0.0676(5) 0.13243(17) 0.0416(13) Uani 1 1 d .
H38A H 0.1501 0.0523 0.0980 0.050 Uiso 1 1 calc R
C39 C 0.2648(3) 0.1407(5) 0.13777(16) 0.0383(12) Uani 1 1 d .
H39A H 0.2868 0.1771 0.1071 0.046 Uiso 1 1 calc R
C40 C 0.3141(3) 0.1605(4) 0.18747(14) 0.0275(9) Uani 1 1 d .
H40A H 0.3709 0.2093 0.1909 0.033 Uiso 1 1 calc R
O1S O 0.50086(18) 0.2648(3) 0.38328(10) 0.0273(6) Uani 1 1 d .
O2S O 0.39110(18) 0.3250(2) 0.45844(10) 0.0256(6) Uani 1 1 d .
C1S C 0.5764(3) 0.2332(4) 0.35307(17) 0.0336(10) Uani 1 1 d .
H1SA H 0.5838 0.3026 0.3276 0.050 Uiso 1 1 calc R
H1SB H 0.5618 0.1523 0.3337 0.050 Uiso 1 1 calc R
H1SC H 0.6352 0.2233 0.3773 0.050 Uiso 1 1 calc R
C2S C 0.5212(3) 0.3791(4) 0.41382(16) 0.0291(10) Uani 1 1 d .
H2SA H 0.5486 0.4454 0.3922 0.035 Uiso 1 1 calc R
H2SB H 0.5670 0.3605 0.4457 0.035 Uiso 1 1 calc R
C3S C 0.4307(3) 0.4260(4) 0.43018(16) 0.0281(10) Uani 1 1 d .
H3SA H 0.4422 0.5029 0.4533 0.034 Uiso 1 1 calc R
H3SB H 0.3866 0.4503 0.3983 0.034 Uiso 1 1 calc R
C4S C 0.3130(3) 0.3685(4) 0.48403(16) 0.0283(10) Uani 1 1 d .
H4SA H 0.3341 0.4369 0.5096 0.042 Uiso 1 1 calc R
H4SB H 0.2880 0.2962 0.5029 0.042 Uiso 1 1 calc R
H4SC H 0.2636 0.4020 0.4571 0.042 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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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'
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
O2S Yb1 O1S 65.57(9) .
O2S Yb1 C3 105.43(10) .
O1S Yb1 C3 132.08(9) .
O2S Yb1 C4 91.69(10) .
O1S Yb1 C4 101.08(10) .
C3 Yb1 C4 31.07(10) .
O2S Yb1 C2 136.38(10) .
O1S Yb1 C2 134.49(9) .
C3 Yb1 C2 30.94(10) .
C4 Yb1 C2 51.06(11) .
O2S Yb1 C5 110.06(10) .
O1S Yb1 C5 86.15(9) .
C3 Yb1 C5 51.25(10) .
C4 Yb1 C5 31.00(11) .
C2 Yb1 C5 50.91(10) .
O2S Yb1 C1 140.17(9) .
O1S Yb1 C1 104.18(10) .
C3 Yb1 C1 51.19(11) .
C4 Yb1 C1 50.98(11) .
C2 Yb1 C1 30.91(11) .
C5 Yb1 C1 30.61(11) .
O2S Yb1 I1 124.89(6) .
O1S Yb1 I1 86.13(6) .
C3 Yb1 I1 127.53(7) .
C4 Yb1 I1 141.55(8) .
C2 Yb1 I1 97.51(8) .
C5 Yb1 I1 114.16(8) .
C1 Yb1 I1 90.58(8) .
O2S Yb1 I1 81.06(6) 3_656
O1S Yb1 I1 131.77(6) 3_656
C3 Yb1 I1 88.60(7) 3_656
C4 Yb1 I1 114.26(8) 3_656
C2 Yb1 I1 93.72(7) 3_656
C5 Yb1 I1 139.69(8) 3_656
C1 Yb1 I1 123.35(8) 3_656
I1 Yb1 I1 85.707(8) 3_656
Yb1 I1 Yb1 94.294(8) 3_656
C5 C1 C2 107.5(3) .
C5 C1 C6 125.9(3) .
C2 C1 C6 126.6(3) .
C5 C1 Yb1 74.02(19) .
C2 C1 Yb1 73.20(19) .
C6 C1 Yb1 117.1(2) .
C3 C2 C1 108.7(3) .
C3 C2 C13 126.1(3) .
C1 C2 C13 125.1(3) .
C3 C2 Yb1 74.49(19) .
C1 C2 Yb1 75.89(19) .
C13 C2 Yb1 114.0(2) .
C2 C3 C4 107.5(3) .
C2 C3 C20 127.0(3) .
C4 C3 C20 125.4(3) .
C2 C3 Yb1 74.57(19) .
C4 C3 Yb1 74.49(19) .
C20 C3 Yb1 114.4(2) .
C3 C4 C5 108.1(3) .
C3 C4 C27 126.4(3) .
C5 C4 C27 125.4(3) .
C3 C4 Yb1 74.44(18) .
C5 C4 Yb1 75.19(18) .
C27 C4 Yb1 115.3(2) .
C1 C5 C4 108.2(3) .
C1 C5 C34 127.1(3) .
C4 C5 C34 124.6(3) .
C1 C5 Yb1 75.37(18) .
C4 C5 Yb1 73.81(18) .
C34 C5 Yb1 117.4(2) .
C1 C6 C7 118.4(3) .
C8 C7 C12 117.2(3) .
C8 C7 C6 120.9(3) .
C12 C7 C6 121.8(3) .
C9 C8 C7 120.7(4) .
C10 C9 C8 121.3(4) .
C9 C10 C11 119.1(4) .
C10 C11 C12 120.3(4) .
C11 C12 C7 121.2(4) .
C14 C13 C2 114.5(3) .
C19 C14 C15 118.2(3) .
C19 C14 C13 121.1(3) .
C15 C14 C13 120.7(3) .
C16 C15 C14 120.8(4) .
C15 C16 C17 120.8(4) .
C16 C17 C18 118.9(4) .
C17 C18 C19 119.9(4) .
C14 C19 C18 121.4(3) .
C3 C20 C21 115.3(3) .
C22 C21 C26 118.2(3) .
C22 C21 C20 121.2(3) .
C26 C21 C20 120.6(3) .
C23 C22 C21 121.6(4) .
C22 C23 C24 119.9(4) .
C25 C24 C23 118.8(4) .
C26 C25 C24 120.9(4) .
C25 C26 C21 120.6(4) .
C4 C27 C28 116.1(3) .
C33 C28 C29 118.3(3) .
C33 C28 C27 120.1(3) .
C29 C28 C27 121.6(3) .
C30 C29 C28 120.3(3) .
C31 C30 C29 120.2(4) .
C32 C31 C30 119.5(3) .
C31 C32 C33 120.5(4) .
C28 C33 C32 121.2(4) .
C5 C34 C35 117.3(3) .
C36 C35 C40 118.6(3) .
C36 C35 C34 122.5(3) .
C40 C35 C34 118.9(3) .
C35 C36 C37 120.1(4) .
C38 C37 C36 120.2(4) .
C37 C38 C39 120.5(4) .
C40 C39 C38 119.9(4) .
C39 C40 C35 120.7(4) .
C2S O1S C1S 111.3(3) .
C2S O1S Yb1 113.0(2) .
C1S O1S Yb1 123.8(2) .
C3S O2S C4S 112.2(3) .
C3S O2S Yb1 118.3(2) .
C4S O2S Yb1 124.1(2) .
O1S C2S C3S 107.3(3) .
O2S C3S C2S 108.3(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O2S 2.462(3) .
Yb1 O1S 2.500(3) .
Yb1 C3 2.664(3) .
Yb1 C4 2.665(3) .
Yb1 C2 2.665(3) .
Yb1 C5 2.682(3) .
Yb1 C1 2.700(3) .
Yb1 I1 3.0940(3) .
Yb1 I1 3.1615(3) 3_656
I1 Yb1 3.1614(3) 3_656
C1 C5 1.421(5) .
C1 C2 1.430(5) .
C1 C6 1.499(5) .
C2 C3 1.422(5) .
C2 C13 1.524(5) .
C3 C4 1.427(5) .
C3 C20 1.518(5) .
C4 C5 1.429(5) .
C4 C27 1.510(5) .
C5 C34 1.514(5) .
C6 C7 1.521(5) .
C7 C8 1.397(5) .
C7 C12 1.401(5) .
C8 C9 1.384(6) .
C9 C10 1.367(6) .
C10 C11 1.382(6) .
C11 C12 1.385(5) .
C13 C14 1.519(5) .
C14 C19 1.384(5) .
C14 C15 1.389(5) .
C15 C16 1.379(6) .
C16 C17 1.387(6) .
C17 C18 1.388(6) .
C18 C19 1.390(5) .
C20 C21 1.523(5) .
C21 C22 1.383(5) .
C21 C26 1.397(5) .
C22 C23 1.383(5) .
C23 C24 1.400(6) .
C24 C25 1.385(6) .
C25 C26 1.384(5) .
C27 C28 1.519(4) .
C28 C33 1.382(5) .
C28 C29 1.398(5) .
C29 C30 1.391(5) .
C30 C31 1.391(5) .
C31 C32 1.366(6) .
C32 C33 1.387(5) .
C34 C35 1.528(5) .
C35 C36 1.385(5) .
C35 C40 1.395(5) .
C36 C37 1.401(5) .
C37 C38 1.355(6) .
C38 C39 1.382(7) .
C39 C40 1.375(5) .
O1S C2S 1.424(5) .
O1S C1S 1.438(5) .
O2S C3S 1.425(5) .
O2S C4S 1.432(5) .
C2S C3S 1.489(6) .
