#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:01:21 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178709 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/20/4082092.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_4082092
loop_
_publ_author_name
'Hong, Jianquan'
'Zhang, Lixin'
'Wang, Kai'
'Chen, Zhenxia'
'Wu, Limin'
'Zhou, Xigeng'
_publ_section_title
;
 Synthesis, Structural Characterization, and Reactivity of Mono(amidinate)
 Rare-Earth-Metal Bis(aminobenzyl) Complexes
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7312
_journal_paper_doi               10.1021/om400787j
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C43 H63 Cl2 N2 O3 Y'
_chemical_formula_weight         815.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.431(5)
_cell_length_b                   17.865(6)
_cell_length_c                   14.908(5)
_cell_measurement_reflns_used    1004
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.32
_cell_measurement_theta_min      2.17
_cell_volume                     4376(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0888
_diffrn_reflns_av_sigmaI/netI    0.0838
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20369
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.492
_exptl_absorpt_correction_T_max  0.7962
_exptl_absorpt_correction_T_min  0.7545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0469
_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/[σ\^2\^(Fo\^2\^)+(0.0295P)\^2\^+0.0000P] where P=(Fo\^2\^+2Fc\^2\^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                1981
_reflns_number_total             3889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400787j_si_003.cif
_cod_data_source_block           complex_2c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4082092
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-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 0.5000 0.85700(3) 0.7500 0.04606(16) Uani 1 2 d S
Cl1 Cl 0.40894(6) 0.87614(5) 0.88904(7) 0.0712(3) Uani 1 1 d .
C1 C 0.5000 0.6973(2) 0.7500 0.0418(12) Uani 1 2 d S
O2 O 0.5000 0.99728(17) 0.7500 0.0650(10) Uani 1 2 d S
C2 C 0.5000 0.6123(3) 0.7500 0.0469(12) Uani 1 2 d S
C3 C 0.4279(2) 0.57223(19) 0.7492(3) 0.0625(10) Uani 1 1 d .
H3 H 0.3784 0.5976 0.7483 0.075 Uiso 1 1 calc R
O1 O 0.38841(15) 0.89956(13) 0.65493(19) 0.0629(8) Uani 1 1 d .
C15 C 0.5044(3) 0.6738(2) 0.5378(2) 0.0636(11) Uani 1 1 d .
H15 H 0.5365 0.6933 0.5880 0.076 Uiso 1 1 calc R
N1 N 0.44397(17) 0.73884(15) 0.70868(19) 0.0443(8) Uani 1 1 d .
C6 C 0.3881(2) 0.70837(18) 0.6456(3) 0.0494(10) Uani 1 1 d .
C12 C 0.2729(2) 0.7491(2) 0.7496(4) 0.0701(11) Uani 1 1 d .
H12 H 0.3118 0.7884 0.7657 0.084 Uiso 1 1 calc R
C11 C 0.4155(3) 0.6770(2) 0.5643(3) 0.0570(11) Uani 1 1 d .
C22 C 0.4863(3) 1.0447(2) 0.8261(3) 0.0903(15) Uani 1 1 d .
H22A H 0.4319 1.0370 0.8494 0.108 Uiso 1 1 calc R
H22B H 0.5251 1.0332 0.8731 0.108 Uiso 1 1 calc R
C7 C 0.3039(3) 0.7136(2) 0.6636(3) 0.0577(12) Uani 1 1 d .
C4 C 0.4286(3) 0.4946(2) 0.7497(3) 0.0803(13) Uani 1 1 d .
H4 H 0.3796 0.4686 0.7499 0.096 Uiso 1 1 calc R
C16 C 0.5331(3) 0.5945(2) 0.5189(3) 0.0937(16) Uani 1 1 d .
H16A H 0.5220 0.5634 0.5700 0.141 Uiso 1 1 calc R
H16B H 0.5906 0.5948 0.5074 0.141 Uiso 1 1 calc R
H16C H 0.5049 0.5751 0.4675 0.141 Uiso 1 1 calc R
C21 C 0.3218(3) 0.9477(2) 0.6851(3) 0.0768(14) Uani 1 1 d .
H21A H 0.3428 0.9940 0.7100 0.092 Uiso 1 1 calc R
H21B H 0.2894 0.9226 0.7304 0.092 Uiso 1 1 calc R
C5 C 0.5000 0.4558(3) 0.7500 0.082(2) Uani 1 2 d S
H5 H 0.5000 0.4038 0.7500 0.099 Uiso 1 2 calc SR
C9 C 0.2774(3) 0.6537(3) 0.5222(4) 0.0891(16) Uani 1 1 d .
H9 H 0.2403 0.6352 0.4808 0.107 Uiso 1 1 calc R
C14 C 0.1901(2) 0.7863(2) 0.7421(4) 0.1001(16) Uani 1 1 d .
H14A H 0.1488 0.7486 0.7367 0.150 Uiso 1 1 calc R
H14B H 0.1891 0.8180 0.6902 0.150 Uiso 1 1 calc R
H14C H 0.1802 0.8158 0.7948 0.150 Uiso 1 1 calc R
C8 C 0.2496(3) 0.6858(3) 0.6013(4) 0.0816(14) Uani 1 1 d .
H8 H 0.1940 0.6887 0.6124 0.098 Uiso 1 1 calc R
C10 C 0.3583(3) 0.6491(2) 0.5048(3) 0.0808(14) Uani 1 1 d .
H10 H 0.3756 0.6267 0.4519 0.097 Uiso 1 1 calc R
C18 C 0.3809(3) 0.8883(2) 0.5593(3) 0.0795(14) Uani 1 1 d .
H18A H 0.3678 0.8364 0.5465 0.095 Uiso 1 1 calc R
H18B H 0.4316 0.9007 0.5295 0.095 Uiso 1 1 calc R
C20 C 0.2721(3) 0.9630(3) 0.6034(4) 0.125(2) Uani 1 1 d .
H20A H 0.2202 0.9374 0.6074 0.150 Uiso 1 1 calc R
H20B H 0.2619 1.0162 0.5977 0.150 Uiso 1 1 calc R
C13 C 0.2702(3) 0.6945(3) 0.8283(3) 0.1056(17) Uani 1 1 d .
H13A H 0.2483 0.7194 0.8801 0.158 Uiso 1 1 calc R
H13B H 0.3242 0.6772 0.8413 0.158 Uiso 1 1 calc R
H13C H 0.2363 0.6526 0.8132 0.158 Uiso 1 1 calc R
C19 C 0.3162(4) 0.9368(4) 0.5281(4) 0.141(3) Uani 1 1 d .
H19A H 0.3390 0.9787 0.4953 0.169 Uiso 1 1 calc R
H19B H 0.2803 0.9094 0.4882 0.169 Uiso 1 1 calc R
C17 C 0.5201(3) 0.7241(2) 0.4565(3) 0.0923(16) Uani 1 1 d .
H17A H 0.4933 0.7035 0.4049 0.138 Uiso 1 1 calc R
H17B H 0.5775 0.7270 0.4455 0.138 Uiso 1 1 calc R
H17C H 0.4992 0.7733 0.4683 0.138 Uiso 1 1 calc R
C23 C 0.4957(6) 1.1190(3) 0.7981(3) 0.176(3) Uani 1 1 d .
H23A H 0.5436 1.1409 0.8258 0.211 Uiso 1 1 calc R
H23B H 0.4486 1.1483 0.8155 0.211 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'
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
N1 Y1 N1 55.38(14) . 3_656
N1 Y1 O1 135.77(9) . 3_656
N1 Y1 O1 80.54(9) 3_656 3_656
N1 Y1 O1 80.54(9) . .
N1 Y1 O1 135.77(9) 3_656 .
O1 Y1 O1 143.67(12) 3_656 .
N1 Y1 O2 152.31(7) . .
N1 Y1 O2 152.31(7) 3_656 .
O1 Y1 O2 71.84(6) 3_656 .
O1 Y1 O2 71.84(6) . .
N1 Y1 Cl1 95.80(7) . .
N1 Y1 Cl1 97.69(7) 3_656 .
O1 Y1 Cl1 85.86(7) 3_656 .
O1 Y1 Cl1 89.40(8) . .
O2 Y1 Cl1 82.38(2) . .
N1 Y1 Cl1 97.69(7) . 3_656
N1 Y1 Cl1 95.80(7) 3_656 3_656
O1 Y1 Cl1 89.40(8) 3_656 3_656
O1 Y1 Cl1 85.86(7) . 3_656
O2 Y1 Cl1 82.38(2) . 3_656
Cl1 Y1 Cl1 164.76(5) . 3_656
N1 Y1 C1 27.69(7) . .
N1 Y1 C1 27.69(7) 3_656 .
O1 Y1 C1 108.16(6) 3_656 .
O1 Y1 C1 108.16(6) . .
O2 Y1 C1 180.000(1) . .
Cl1 Y1 C1 97.62(2) . .
Cl1 Y1 C1 97.62(2) 3_656 .
N1 C1 N1 112.3(4) . 3_656
N1 C1 C2 123.8(2) . .
N1 C1 C2 123.8(2) 3_656 .
N1 C1 Y1 56.2(2) . .
N1 C1 Y1 56.2(2) 3_656 .
C2 C1 Y1 180.000(1) . .
C22 O2 C22 107.5(4) 3_656 .
C22 O2 Y1 126.3(2) 3_656 .
C22 O2 Y1 126.3(2) . .
C3 C2 C3 117.7(4) . 3_656
C3 C2 C1 121.2(2) . .
C3 C2 C1 121.2(2) 3_656 .
C2 C3 C4 120.6(4) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C18 O1 C21 108.7(3) . .
C18 O1 Y1 126.5(3) . .
C21 O1 Y1 124.6(3) . .
C11 C15 C16 112.6(3) . .
C11 C15 C17 110.3(4) . .
C16 C15 C17 110.4(3) . .
C11 C15 H15 107.8 . .
C16 C15 H15 107.8 . .
C17 C15 H15 107.8 . .
C1 N1 C6 122.5(3) . .
C1 N1 Y1 96.2(2) . .
C6 N1 Y1 139.4(2) . .
C11 C6 C7 120.2(4) . .
C11 C6 N1 120.9(4) . .
C7 C6 N1 118.7(4) . .
C14 C12 C7 115.0(4) . .
C14 C12 C13 108.0(4) . .
C7 C12 C13 113.1(3) . .
C14 C12 H12 106.8 . .
C7 C12 H12 106.8 . .
C13 C12 H12 106.8 . .
C10 C11 C6 118.4(4) . .
C10 C11 C15 118.3(4) . .
C6 C11 C15 123.3(4) . .
C23 C22 O2 108.0(4) . .
C23 C22 H22A 110.1 . .
O2 C22 H22A 110.1 . .
C23 C22 H22B 110.1 . .
O2 C22 H22B 110.1 . .
H22A C22 H22B 108.4 . .
C8 C7 C6 118.8(4) . .
C8 C7 C12 120.1(4) . .
C6 C7 C12 121.1(4) . .
C5 C4 C3 121.1(4) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O1 C21 C20 105.4(4) . .
O1 C21 H21A 110.7 . .
C20 C21 H21A 110.7 . .
O1 C21 H21B 110.7 . .
C20 C21 H21B 110.7 . .
H21A C21 H21B 108.8 . .
C4 C5 C4 118.9(5) 3_656 .
C4 C5 H5 120.5 3_656 .
C4 C5 H5 120.5 . .
C10 C9 C8 120.7(5) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C7 C8 C9 120.5(5) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C9 C10 C11 121.4(5) . .
C9 C10 H10 119.3 . .
C11 C10 H10 119.3 . .
O1 C18 C19 107.3(4) . .
O1 C18 H18A 110.3 . .
C19 C18 H18A 110.3 . .
O1 C18 H18B 110.3 . .
C19 C18 H18B 110.3 . .
H18A C18 H18B 108.5 . .
C19 C20 C21 107.8(4) . .
C19 C20 H20A 110.1 . .
C21 C20 H20A 110.1 . .
C19 C20 H20B 110.1 . .
C21 C20 H20B 110.1 . .
H20A C20 H20B 108.5 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C20 C19 C18 108.6(4) . .
C20 C19 H19A 110.0 . .
C18 C19 H19A 110.0 . .
C20 C19 H19B 110.0 . .
C18 C19 H19B 110.0 . .
H19A C19 H19B 108.3 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C22 C23 C23 107.9(3) . 3_656
C22 C23 H23A 110.1 . .
C23 C23 H23A 110.1 3_656 .
C22 C23 H23B 110.1 . .
C23 C23 H23B 110.1 3_656 .
H23A C23 H23B 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 N1 2.384(3) .
Y1 N1 2.384(3) 3_656
Y1 O1 2.439(3) 3_656
Y1 O1 2.439(3) .
Y1 O2 2.506(3) .
Y1 Cl1 2.5791(11) .
Y1 Cl1 2.5792(11) 3_656
Y1 C1 2.854(5) .
C1 N1 1.334(3) .
C1 N1 1.334(3) 3_656
C1 C2 1.517(6) .
O2 C22 1.434(4) 3_656
O2 C22 1.434(4) .
C2 C3 1.385(4) .
C2 C3 1.385(4) 3_656
C3 C4 1.388(5) .
C3 H3 0.9300 .
O1 C18 1.445(4) .
O1 C21 1.463(4) .
C15 C11 1.514(5) .
C15 C16 1.520(5) .
C15 C17 1.530(5) .
C15 H15 0.9800 .
N1 C6 1.423(4) .
C6 C11 1.409(5) .
C6 C7 1.413(5) .
C12 C14 1.517(5) .
C12 C7 1.517(5) .
C12 C13 1.527(5) .
C12 H12 0.9800 .
C11 C10 1.386(5) .
C22 C23 1.399(5) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C7 C8 1.380(5) .
C4 C5 1.362(5) .
C4 H4 0.9300 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C21 C20 1.491(6) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C5 C4 1.362(5) 3_656
C5 H5 0.9300 .
C9 C10 1.356(6) .
C9 C8 1.389(6) .
C9 H9 0.9300 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C8 H8 0.9300 .
C10 H10 0.9300 .
C18 C19 1.447(6) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C20 C19 1.415(6) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C23 C23 1.442(9) 3_656
C23 H23A 0.9700 .
C23 H23B 0.9700 .
