#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:11:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179443 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/40/4334087.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_4334087
loop_
_publ_author_name
'Yu Pan'
'Tieqi Xu'
'Guan-Wen Yang'
'Kun Jin'
'Xiao-Bing Lu'
_publ_section_title
;
 Bis(oxazolinyl)phenyl-Ligated Rare-Earth-Metal Complexes: Highly
 Regioselective Catalysts for cis-1,4-Polymerization of Isoprene
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2802
_journal_page_last               2808
_journal_paper_doi               10.1021/ic300976p
_journal_volume                  52
_journal_year                    2013
_chemical_absolute_configuration rm
_chemical_formula_sum            'C26 H39 Cl2 N2 O4 Y'
_chemical_formula_weight         603.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 94.730(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.2272(3)
_cell_length_b                   14.6423(3)
_cell_length_c                   8.50860(10)
_cell_measurement_reflns_used    5641
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.29
_cell_volume                     1393.98(5)
_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      296(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       ω-2θ
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5641
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.317
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.018(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3060
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0236P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0590
_reflns_number_gt                2957
_reflns_number_total             3060
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300976p_si_002_2.cif
_cod_data_source_block           complex2
_cod_database_code               4334087
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Y1 Y 1.0000 0.394158(8) 1.0000 0.01908(8) Uani 1 2 d S
Cl1 Cl 0.80158(4) 0.40573(5) 0.81956(6) 0.03074(15) Uani 1 1 d .
O1 O 0.85340(17) 0.19829(13) 1.3610(2) 0.0389(5) Uani 1 1 d .
O2 O 0.92953(13) 0.52847(11) 1.13876(17) 0.0239(3) Uani 1 1 d .
N1 N 0.89833(16) 0.32438(14) 1.2266(2) 0.0260(4) Uani 1 1 d .
C1 C 1.0000 0.2293(2) 1.0000 0.0271(7) Uani 1 2 d S
C2 C 0.9504(2) 0.17913(16) 1.1181(3) 0.0303(5) Uani 1 1 d .
C3 C 0.9492(2) 0.08399(17) 1.1206(4) 0.0397(7) Uani 1 1 d .
H3A H 0.9154 0.0523 1.2006 0.048 Uiso 1 1 calc R
C4 C 1.0000 0.0377(3) 1.0000 0.0458(10) Uani 1 2 d S
H4 H 1.0000 -0.0258 1.0000 0.055 Uiso 1 2 calc SR
C5 C 0.9008(2) 0.23714(17) 1.2356(3) 0.0300(5) Uani 1 1 d .
C6 C 0.8251(2) 0.2738(2) 1.4625(3) 0.0393(6) Uani 1 1 d .
H6A H 0.8840 0.2790 1.5522 0.047 Uiso 1 1 calc R
H6B H 0.7467 0.2661 1.5006 0.047 Uiso 1 1 calc R
C7 C 0.8282(2) 0.35767(18) 1.3555(3) 0.0305(5) Uani 1 1 d .
H7A H 0.8723 0.4069 1.4125 0.037 Uiso 1 1 calc R
C8 C 0.70568(17) 0.3931(3) 1.2907(2) 0.0346(5) Uani 1 1 d .
H8A H 0.7190 0.4405 1.2128 0.042 Uiso 1 1 calc R
C9 C 0.6298(2) 0.3183(2) 1.2065(4) 0.0554(9) Uani 1 1 d .
H9A H 0.5541 0.3433 1.1669 0.083 Uiso 1 1 calc R
H9B H 0.6170 0.2699 1.2794 0.083 Uiso 1 1 calc R
H9C H 0.6705 0.2946 1.1203 0.083 Uiso 1 1 calc R
C10 C 0.6410(3) 0.4372(2) 1.4212(3) 0.0549(9) Uani 1 1 d .
H10A H 0.5644 0.4590 1.3787 0.082 Uiso 1 1 calc R
H10B H 0.6875 0.4874 1.4652 0.082 Uiso 1 1 calc R
H10C H 0.6303 0.3929 1.5021 0.082 Uiso 1 1 calc R
C11 C 0.9841(2) 0.56780(16) 1.2832(3) 0.0272(5) Uani 1 1 d .
H11A H 1.0549 0.6025 1.2627 0.033 Uiso 1 1 calc R
H11B H 1.0068 0.5203 1.3594 0.033 Uiso 1 1 calc R
C12 C 0.8894(2) 0.6302(2) 1.3445(4) 0.0391(7) Uani 1 1 d .
H12A H 0.9240 0.6884 1.3781 0.047 Uiso 1 1 calc R
H12B H 0.8541 0.6022 1.4330 0.047 Uiso 1 1 calc R
C13 C 0.7955(3) 0.6430(2) 1.2049(3) 0.0423(7) Uani 1 1 d .
H13A H 0.7205 0.6144 1.2259 0.051 Uiso 1 1 calc R
H13B H 0.7814 0.7073 1.1833 0.051 Uiso 1 1 calc R
C14 C 0.8490(2) 0.59733(18) 1.0696(3) 0.0343(6) Uani 1 1 d .
H14A H 0.7871 0.5695 0.9990 0.041 Uiso 1 1 calc R
H14B H 0.8921 0.6412 1.0105 0.041 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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
C1 Y1 O2 143.14(4) . .
C1 Y1 O2 143.14(4) . 2_757
O2 Y1 O2 73.72(8) . 2_757
C1 Y1 N1 66.23(5) . 2_757
O2 Y1 N1 150.54(6) . 2_757
O2 Y1 N1 76.95(6) 2_757 2_757
C1 Y1 N1 66.23(5) . .
O2 Y1 N1 76.95(6) . .
O2 Y1 N1 150.54(6) 2_757 .
N1 Y1 N1 132.47(9) 2_757 .
C1 Y1 Cl1 93.731(17) . 2_757
O2 Y1 Cl1 87.61(4) . 2_757
O2 Y1 Cl1 86.42(4) 2_757 2_757
N1 Y1 Cl1 93.31(4) 2_757 2_757
N1 Y1 Cl1 89.70(4) . 2_757
C1 Y1 Cl1 93.731(17) . .
O2 Y1 Cl1 86.42(4) . .
O2 Y1 Cl1 87.61(4) 2_757 .
N1 Y1 Cl1 89.70(4) 2_757 .
N1 Y1 Cl1 93.31(4) . .
Cl1 Y1 Cl1 172.54(3) 2_757 .
C5 O1 C6 105.51(19) . .
C14 O2 C11 105.97(17) . .
C14 O2 Y1 125.26(13) . .
C11 O2 Y1 126.57(12) . .
C5 N1 C7 107.1(2) . .
C5 N1 Y1 116.02(17) . .
C7 N1 Y1 136.82(15) . .
C2 C1 C2 116.6(3) 2_757 .
C2 C1 Y1 121.72(16) 2_757 .
C2 C1 Y1 121.72(16) . .
C3 C2 C1 122.8(3) . .
C3 C2 C5 124.6(2) . .
C1 C2 C5 112.6(2) . .
C4 C3 C2 118.1(3) . .
C4 C3 H3A 121.0 . .
C2 C3 H3A 121.0 . .
C3 C4 C3 121.7(4) . 2_757
C3 C4 H4 119.1 . .
C3 C4 H4 119.1 2_757 .
N1 C5 O1 117.2(2) . .
N1 C5 C2 123.3(2) . .
O1 C5 C2 119.5(2) . .
O1 C6 C7 103.9(2) . .
O1 C6 H6A 111.0 . .
C7 C6 H6A 111.0 . .
O1 C6 H6B 111.0 . .
C7 C6 H6B 111.0 . .
H6A C6 H6B 109.0 . .
N1 C7 C8 111.13(18) . .
N1 C7 C6 102.5(2) . .
C8 C7 C6 115.0(2) . .
N1 C7 H7A 109.3 . .
C8 C7 H7A 109.3 . .
C6 C7 H7A 109.3 . .
C10 C8 C9 111.4(2) . .
C10 C8 C7 110.49(19) . .
C9 C8 C7 112.1(3) . .
C10 C8 H8A 107.5 . .
C9 C8 H8A 107.5 . .
C7 C8 H8A 107.5 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O2 C11 C12 105.70(18) . .
O2 C11 H11A 110.6 . .
C12 C11 H11A 110.6 . .
O2 C11 H11B 110.6 . .
C12 C11 H11B 110.6 . .
H11A C11 H11B 108.7 . .
C11 C12 C13 105.2(2) . .
C11 C12 H12A 110.7 . .
C13 C12 H12A 110.7 . .
C11 C12 H12B 110.7 . .
C13 C12 H12B 110.7 . .
H12A C12 H12B 108.8 . .
C14 C13 C12 104.3(2) . .
C14 C13 H13A 110.9 . .
C12 C13 H13A 110.9 . .
C14 C13 H13B 110.9 . .
C12 C13 H13B 110.9 . .
H13A C13 H13B 108.9 . .
O2 C14 C13 105.96(19) . .
O2 C14 H14A 110.5 . .
C13 C14 H14A 110.5 . .
O2 C14 H14B 110.5 . .
C13 C14 H14B 110.5 . .
H14A C14 H14B 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 C1 2.414(3) .
Y1 O2 2.4580(15) .
Y1 O2 2.4580(15) 2_757
Y1 N1 2.5351(18) 2_757
Y1 N1 2.5351(18) .
Y1 Cl1 2.6047(5) 2_757
Y1 Cl1 2.6047(5) .
O1 C5 1.356(3) .
O1 C6 1.455(4) .
O2 C14 1.447(3) .
O2 C11 1.447(3) .
N1 C5 1.280(3) .
N1 C7 1.484(3) .
C1 C2 1.397(3) 2_757
C1 C2 1.397(3) .
C2 C3 1.393(3) .
C2 C5 1.457(4) .
C3 C4 1.391(4) .
C3 H3A 0.9300 .
C4 C3 1.391(4) 2_757
C4 H4 0.9300 .
C6 C7 1.530(3) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.530(3) .
C7 H7A 0.9800 .
C8 C10 1.520(4) .
C8 C9 1.529(4) .
C8 H8A 0.9800 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.526(3) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.534(4) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.500(3) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
