#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:49:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178825 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/79/4107951.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_4107951
loop_
_publ_author_name
'William J. Evans'
'Benjamin M. Schmiege'
'Sara E. Lorenz'
'Kevin A. Miller'
'Timothy M. Champagne'
'Joseph W. Ziller'
'Antonio G. DiPasquale'
'Arnold L. Rheingold'
_publ_section_title
;
 Reductive Reactivity of the Organolanthanide Hydrides, [(C5Me5)2LnH]x,
 Leads to an sa-Allyl Cyclopentadienyl (\h5-C5Me4CH2-C5Me4CH2-\h3)2- and
 Trianionic Cyclooctatetraenyl (C8H7)3- Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8555
_journal_page_last               8563
_journal_paper_doi               10.1021/ja8011726
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C18 H23 Y'
_chemical_formula_weight         328.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3396(13)
_cell_length_b                   12.9085(16)
_cell_length_c                   11.7145(14)
_cell_measurement_temperature    163(2)
_cell_volume                     1563.5(3)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9918
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        '< 1.0'
_diffrn_standards_interval_count 'initial 50 frames recollected'
_diffrn_standards_number         '50 frames'
_exptl_absorpt_coefficient_mu    3.715
_exptl_absorpt_correction_T_max  0.4954
_exptl_absorpt_correction_T_min  0.4020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0298
_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)+(0.0332P)²+1.4576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                1705
_reflns_number_total             2000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8011726-file003.cif
_cod_data_source_block           tmc59
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' 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_database_code               4107951
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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
Y1 Y 0.13328(2) 0.7500 0.00904(2) 0.02030(10) Uani 1 2 d S
C1 C 0.22857(19) 0.69492(15) -0.18686(15) 0.0200(4) Uani 1 1 d .
C2 C 0.31846(19) 0.66068(16) -0.10325(16) 0.0202(4) Uani 1 1 d .
C3 C 0.3745(3) 0.7500 -0.0517(2) 0.0212(6) Uani 1 2 d S
C4 C 0.1497(3) 0.62731(19) -0.2649(2) 0.0291(5) Uani 1 1 d .
C5 C 0.3515(2) 0.55012(18) -0.0747(2) 0.0276(4) Uani 1 1 d .
C6 C 0.4770(3) 0.7500 0.0397(3) 0.0316(7) Uani 1 2 d S
C7 C -0.0972(3) 0.6944(4) 0.0384(3) 0.0783(15) Uani 1 1 d .
C8 C -0.0201(5) 0.6195(3) 0.0922(4) 0.0681(13) Uani 1 1 d .
C9 C 0.0843(5) 0.6212(3) 0.1631(3) 0.0669(12) Uani 1 1 d .
C10 C 0.1589(4) 0.6964(4) 0.2129(3) 0.0732(13) Uani 1 1 d .
H4A H 0.073(3) 0.655(2) -0.282(2) 0.043(8) Uiso 1 1 d .
H4B H 0.136(3) 0.559(3) -0.235(3) 0.050(9) Uiso 1 1 d .
H4C H 0.190(3) 0.622(3) -0.334(3) 0.060(9) Uiso 1 1 d .
H5A H 0.287(3) 0.504(2) -0.098(2) 0.043(8) Uiso 1 1 d .
H5B H 0.368(3) 0.538(3) 0.004(3) 0.052(10) Uiso 1 1 d .
H5C H 0.428(3) 0.526(2) -0.113(2) 0.041(7) Uiso 1 1 d .
H6A H 0.473(3) 0.691(2) 0.083(3) 0.060(10) Uiso 1 1 d .
H6B H 0.570(6) 0.7500 0.002(4) 0.073(17) Uiso 1 2 d S
H7 H -0.154(4) 0.679(4) -0.007(3) 0.095(17) Uiso 1 1 d .
H8 H -0.043(5) 0.561(4) 0.064(4) 0.110(16) Uiso 1 1 d .
H9 H 0.123(4) 0.556(4) 0.178(4) 0.100(15) Uiso 1 1 d .
H10 H 0.228(4) 0.678(3) 0.256(4) 0.107(15) Uiso 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'
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
Cnt1 Y1 Cnt2 171.1 . .
C10 Y1 C10 32.1(2) 7_575 .
C10 Y1 C9 31.79(15) 7_575 7_575
C10 Y1 C9 61.13(18) . 7_575
C10 Y1 C9 61.13(18) 7_575 .
C10 Y1 C9 31.79(15) . .
C9 Y1 C9 83.15(19) 7_575 .
C10 Y1 C8 60.72(16) 7_575 7_575
C10 Y1 C8 83.23(13) . 7_575
C9 Y1 C8 31.51(15) 7_575 7_575
C9 Y1 C8 92.19(10) . 7_575
C10 Y1 C8 83.23(13) 7_575 .
C10 Y1 C8 60.72(16) . .
C9 Y1 C8 92.19(10) 7_575 .
C9 Y1 C8 31.51(15) . .
C8 Y1 C8 84.31(18) 7_575 .
C10 Y1 C7 92.81(11) 7_575 .
C10 Y1 C7 83.74(14) . .
C9 Y1 C7 84.23(13) 7_575 .
C9 Y1 C7 61.31(17) . .
C8 Y1 C7 62.59(18) 7_575 .
C8 Y1 C7 32.42(15) . .
C10 Y1 C7 83.74(14) 7_575 7_575
C10 Y1 C7 92.81(11) . 7_575
C9 Y1 C7 61.31(17) 7_575 7_575
C9 Y1 C7 84.23(13) . 7_575
C8 Y1 C7 32.42(15) 7_575 7_575
C8 Y1 C7 62.59(18) . 7_575
C7 Y1 C7 33.2(3) . 7_575
C10 Y1 C2 106.45(9) 7_575 7_575
C10 Y1 C2 121.95(11) . 7_575
C9 Y1 C2 102.69(9) 7_575 7_575
C9 Y1 C2 144.06(12) . 7_575
C8 Y1 C2 111.39(10) 7_575 7_575
C8 Y1 C2 164.06(9) . 7_575
C7 Y1 C2 153.72(12) . 7_575
C7 Y1 C2 129.98(11) 7_575 7_575
C10 Y1 C2 121.95(11) 7_575 .
C10 Y1 C2 106.45(9) . .
C9 Y1 C2 144.06(12) 7_575 .
C9 Y1 C2 102.68(9) . .
C8 Y1 C2 164.06(9) 7_575 .
C8 Y1 C2 111.39(10) . .
C7 Y1 C2 129.98(11) . .
C7 Y1 C2 153.72(12) 7_575 .
C2 Y1 C2 52.79(9) 7_575 .
C10 Y1 C3 99.22(10) 7_575 .
C10 Y1 C3 99.22(10) . .
C9 Y1 C3 113.09(11) 7_575 .
C9 Y1 C3 113.09(11) . .
C8 Y1 C3 135.56(12) 7_575 .
C8 Y1 C3 135.56(12) . .
C7 Y1 C3 161.72(11) . .
C7 Y1 C3 161.72(11) 7_575 .
C2 Y1 C3 31.88(5) 7_575 .
C2 Y1 C3 31.88(5) . .
C10 Y1 C1 151.60(10) 7_575 .
C10 Y1 C1 136.73(10) . .
C9 Y1 C1 153.50(9) 7_575 .
C9 Y1 C1 122.11(10) . .
C8 Y1 C1 140.02(11) 7_575 .
C8 Y1 C1 113.50(9) . .
C7 Y1 C1 113.73(9) . .
C7 Y1 C1 123.98(11) 7_575 .
C2 Y1 C1 52.65(6) 7_575 .
C2 Y1 C1 31.77(6) . .
C3 Y1 C1 52.60(7) . .
C10 Y1 C1 136.73(10) 7_575 7_575
C10 Y1 C1 151.60(10) . 7_575
C9 Y1 C1 122.11(10) 7_575 7_575
C9 Y1 C1 153.50(9) . 7_575
C8 Y1 C1 113.50(9) 7_575 7_575
C8 Y1 C1 140.02(11) . 7_575
C7 Y1 C1 123.98(11) . 7_575
C7 Y1 C1 113.73(9) 7_575 7_575
C2 Y1 C1 31.77(6) 7_575 7_575
C2 Y1 C1 52.65(6) . 7_575
C3 Y1 C1 52.60(7) . 7_575
C1 Y1 C1 31.78(9) . 7_575
C2 C1 C1 108.13(11) . 7_575
C2 C1 C4 126.38(19) . .
C1 C1 C4 125.47(12) 7_575 .
C2 C1 Y1 73.99(11) . .
C1 C1 Y1 74.11(4) 7_575 .
C4 C1 Y1 119.36(14) . .
C1 C2 C3 107.84(18) . .
C1 C2 C5 126.63(19) . .
C3 C2 C5 125.52(19) . .
C1 C2 Y1 74.24(11) . .
C3 C2 Y1 74.08(13) . .
C5 C2 Y1 118.43(14) . .
C2 C3 C2 108.1(2) 7_575 .
C2 C3 C6 125.96(12) 7_575 .
C2 C3 C6 125.96(12) . .
C2 C3 Y1 74.04(13) 7_575 .
C2 C3 Y1 74.04(13) . .
C6 C3 Y1 118.8(2) . .
C8 C7 C7 133.6(2) . 7_575
C8 C7 Y1 73.73(19) . .
C7 C7 Y1 73.39(13) 7_575 .
C9 C8 C7 135.5(3) . .
C9 C8 Y1 74.03(19) . .
C7 C8 Y1 73.85(19) . .
C8 C9 C10 135.8(3) . .
C8 C9 Y1 74.46(19) . .
C10 C9 Y1 73.89(18) . .
C9 C10 C10 135.1(2) . 7_575
C9 C10 Y1 74.32(18) . .
C10 C10 Y1 73.94(12) 7_575 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 Cnt1 2.295 .
Y1 Cnt2 1.734 .
Y1 C10 2.500(3) 7_575
Y1 C10 2.500(3) .
Y1 C9 2.506(3) 7_575
Y1 C9 2.506(3) .
Y1 C8 2.511(3) 7_575
Y1 C8 2.511(3) .
Y1 C7 2.513(3) .
Y1 C7 2.513(3) 7_575
Y1 C2 2.593(2) 7_575
Y1 C2 2.593(2) .
Y1 C3 2.594(3) .
Y1 C1 2.5967(18) .
Y1 C1 2.5967(18) 7_575
C1 C2 1.421(3) .
C1 C1 1.422(4) 7_575
C1 C4 1.504(3) .
C2 C3 1.425(3) .
C2 C5 1.505(3) .
C3 C2 1.425(3) 7_575
C3 C6 1.506(4) .
C7 C8 1.403(6) .
C7 C7 1.437(11) 7_575
C8 C9 1.362(6) .
C9 C10 1.371(6) .
C10 C10 1.383(10) 7_575
