#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:11:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179443 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/40/4334088.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_4334088
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 Dy N2 O4'
_chemical_formula_weight         676.99
_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                 94.719(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.2404(17)
_cell_length_b                   14.685(2)
_cell_length_c                   8.5239(17)
_cell_measurement_reflns_used    2055
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      3.20
_cell_volume                     1402.2(4)
_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_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5113
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         3.20
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.888
_exptl_absorpt_correction_T_max  0.707
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_description       block
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.028(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2055
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0258
_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)+(0.0467P)²+0.1480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                2021
_reflns_number_total             2055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300976p_si_002_3.cif
_cod_data_source_block           complex3
_cod_database_code               4334088
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
Dy Dy 1.0000 0.3033 0.0000 0.02267(13) Uani 1 2 d S
Cl1 Cl 0.80033(15) 0.3151(2) -0.18118(19) 0.0351(7) Uani 1 1 d .
O2 O 0.9293(4) 0.4381(3) 0.1386(6) 0.0276(10) Uani 1 1 d .
C5 C 0.8998(7) 0.1476(6) 0.2362(9) 0.0344(17) Uani 1 1 d .
N1 N 0.8973(5) 0.2339(4) 0.2263(7) 0.0320(14) Uani 1 1 d .
C2 C 0.9512(8) 0.0889(5) 0.1185(9) 0.0374(18) Uani 1 1 d .
C1 C 1.0000 0.1401(7) 0.0000 0.034(2) Uani 1 2 d S
C14 C 0.8472(8) 0.5065(6) 0.0693(9) 0.0395(19) Uani 1 1 d .
H14A H 0.7842 0.4780 0.0016 0.047 Uiso 1 1 calc R
H14B H 0.8890 0.5496 0.0076 0.047 Uiso 1 1 calc R
C7 C 0.8285(7) 0.2667(6) 0.3556(8) 0.0391(19) Uani 1 1 d .
H7 H 0.8729 0.3154 0.4131 0.047 Uiso 1 1 calc R
C8 C 0.7064(6) 0.3026(15) 0.2902(7) 0.0437(17) Uani 1 1 d .
H8 H 0.7198 0.3499 0.2126 0.052 Uiso 1 1 calc R
C6 C 0.8240(8) 0.1830(7) 0.4607(9) 0.049(2) Uani 1 1 d .
H6A H 0.8817 0.1880 0.5514 0.059 Uiso 1 1 calc R
H6B H 0.7451 0.1753 0.4969 0.059 Uiso 1 1 calc R
C3 C 0.9497(8) -0.0048(5) 0.1210(11) 0.045(2) Uani 1 1 d .
H3 H 0.9160 -0.0360 0.2013 0.054 Uiso 1 1 calc R
C11 C 0.9834(8) 0.4774(6) 0.2820(8) 0.0368(18) Uani 1 1 d .
H11A H 1.0546 0.5113 0.2616 0.044 Uiso 1 1 calc R
H11B H 1.0053 0.4302 0.3586 0.044 Uiso 1 1 calc R
C13 C 0.7962(9) 0.5534(7) 0.2050(10) 0.051(2) Uani 1 1 d .
H13A H 0.7211 0.5259 0.2276 0.062 Uiso 1 1 calc R
H13B H 0.7833 0.6176 0.1827 0.062 Uiso 1 1 calc R
C9 C 0.6319(9) 0.2268(8) 0.2059(13) 0.065(3) Uani 1 1 d .
H9A H 0.6255 0.1763 0.2762 0.098 Uiso 1 1 calc R
H9B H 0.6700 0.2072 0.1150 0.098 Uiso 1 1 calc R
H9C H 0.5536 0.2496 0.1737 0.098 Uiso 1 1 calc R
C10 C 0.6429(8) 0.3459(9) 0.4204(10) 0.064(3) Uani 1 1 d .
H10A H 0.6340 0.3020 0.5021 0.096 Uiso 1 1 calc R
H10B H 0.5655 0.3666 0.3792 0.096 Uiso 1 1 calc R
H10C H 0.6886 0.3967 0.4629 0.096 Uiso 1 1 calc R
C4 C 1.0000 -0.0519(8) 0.0000 0.059(4) Uani 1 2 d S
H4 H 1.0000 -0.1152 0.0000 0.071 Uiso 1 2 calc SR
O1 O 0.8536(7) 0.1071(5) 0.3599(8) 0.0472(17) Uani 1 1 d .
C12 C 0.8906(11) 0.5402(8) 0.3423(13) 0.052(3) Uani 1 1 d .
H12A H 0.8556 0.5131 0.4315 0.063 Uiso 1 1 calc R
H12B H 0.9262 0.5981 0.3747 0.063 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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 Dy O2 143.26(11) . .
C1 Dy O2 143.26(11) . 2_755
O2 Dy O2 73.5(2) . 2_755
C1 Dy N1 66.35(15) . 2_755
O2 Dy N1 150.32(19) . 2_755
O2 Dy N1 76.95(18) 2_755 2_755
C1 Dy N1 66.35(15) . .
O2 Dy N1 76.95(18) . .
O2 Dy N1 150.32(19) 2_755 .
N1 Dy N1 132.7(3) 2_755 .
C1 Dy Cl1 93.79(8) . 2_755
O2 Dy Cl1 87.64(13) . 2_755
O2 Dy Cl1 86.29(13) 2_755 2_755
N1 Dy Cl1 93.04(15) 2_755 2_755
N1 Dy Cl1 89.99(14) . 2_755
C1 Dy Cl1 93.79(8) . .
O2 Dy Cl1 86.29(13) . .
O2 Dy Cl1 87.64(13) 2_755 .
N1 Dy Cl1 89.99(14) 2_755 .
N1 Dy Cl1 93.04(15) . .
Cl1 Dy Cl1 172.42(15) 2_755 .
C11 O2 C14 106.1(6) . .
C11 O2 Dy 126.7(4) . .
C14 O2 Dy 125.2(4) . .
N1 C5 O1 118.9(8) . .
N1 C5 C2 123.0(7) . .
O1 C5 C2 118.1(8) . .
C5 N1 C7 106.6(6) . .
C5 N1 Dy 116.2(5) . .
C7 N1 Dy 137.2(5) . .
C3 C2 C1 123.5(8) . .
C3 C2 C5 124.5(8) . .
C1 C2 C5 111.9(7) . .
C2 C1 C2 115.4(10) 2_755 .
C2 C1 Dy 122.3(5) 2_755 .
C2 C1 Dy 122.3(5) . .
O2 C14 C13 105.9(6) . .
O2 C14 H14A 110.6 . .
C13 C14 H14A 110.6 . .
O2 C14 H14B 110.6 . .
C13 C14 H14B 110.6 . .
H14A C14 H14B 108.7 . .
N1 C7 C6 102.7(7) . .
N1 C7 C8 110.4(6) . .
C6 C7 C8 114.8(8) . .
N1 C7 H7 109.6 . .
C6 C7 H7 109.6 . .
C8 C7 H7 109.6 . .
C10 C8 C7 110.0(6) . .
C10 C8 C9 112.2(8) . .
C7 C8 C9 111.0(14) . .
C10 C8 H8 107.8 . .
C7 C8 H8 107.8 . .
C9 C8 H8 107.8 . .
O1 C6 C7 104.4(6) . .
O1 C6 H6A 110.9 . .
C7 C6 H6A 110.9 . .
O1 C6 H6B 110.9 . .
C7 C6 H6B 110.9 . .
H6A C6 H6B 108.9 . .
C2 C3 C4 118.4(9) . .
C2 C3 H3 120.8 . .
C4 C3 H3 120.8 . .
O2 C11 C12 106.1(7) . .
O2 C11 H11A 110.5 . .
C12 C11 H11A 110.5 . .
O2 C11 H11B 110.5 . .
C12 C11 H11B 110.5 . .
H11A C11 H11B 108.7 . .
C14 C13 C12 104.3(7) . .
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 . .
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 . .
C3 C4 C3 120.7(11) . 2_755
C3 C4 H4 119.6 . .
C3 C4 H4 119.6 2_755 .
C5 O1 C6 104.1(7) . .
C13 C12 C11 105.8(7) . .
C13 C12 H12A 110.6 . .
C11 C12 H12A 110.6 . .
C13 C12 H12B 110.6 . .
C11 C12 H12B 110.6 . .
H12A C12 H12B 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy C1 2.397(11) .
Dy O2 2.469(5) .
Dy O2 2.469(5) 2_755
Dy N1 2.542(5) 2_755
Dy N1 2.542(5) .
Dy Cl1 2.6233(17) 2_755
Dy Cl1 2.6233(17) .
O2 C11 1.441(9) .
O2 C14 1.456(9) .
C5 N1 1.270(11) .
C5 O1 1.351(10) .
C5 C2 1.476(12) .
N1 C7 1.478(9) .
C2 C3 1.376(11) .
C2 C1 1.406(10) .
C1 C2 1.406(10) 2_755
C14 C13 1.499(11) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C7 C6 1.523(12) .
C7 C8 1.532(14) .
C7 H7 0.9800 .
C8 C10 1.509(15) .
C8 C9 1.535(18) .
C8 H8 0.9800 .
C6 O1 1.463(13) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C3 C4 1.400(11) .
C3 H3 0.9300 .
C11 C12 1.513(13) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C13 C12 1.526(15) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C4 C3 1.400(11) 2_755
C4 H4 0.9300 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
