#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:36:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179669 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/22/4512206.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_4512206
loop_
_publ_author_name
'Sun, Jing-Wen'
'Zhu, Jing'
'Song, Hui-Feng'
'Li, Guang-Ming'
'Yao, Xu'
'Yan, Peng-Fei'
_publ_section_title
;
 Spontaneous Resolution of Racemic Salen-Type Ligand in the Construction
 of 3D Homochiral Lanthanide Frameworks
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5356
_journal_paper_doi               10.1021/cg501211f
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C40 H40 Cl N6 Nd O10'
_chemical_formula_sum            'C40 H40 Cl N6 Nd O10'
_chemical_formula_weight         944.47
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_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                   18.1041(2)
_cell_length_b                   18.1041(2)
_cell_length_c                   16.4374(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5387.50(18)
_computing_cell_refinement       'RAPID-AUTO (Rigaku 1998 RAPID-AUTO)'
_computing_data_collection       'RAPID-AUTO (Rigaku 1998 RAPID-AUTO)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11940
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4748
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0411
_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)+(0.0745P)²+0.1260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                4043
_reflns_number_total             4748
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501211f_si_006.cif
_cod_data_source_block           zj1
_cod_depositor_comments
'Adding full bibliography for 4512206--4512208.cif.'
_cod_original_cell_volume        5387.5(2)
_cod_database_code               4512206
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -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
C1 C 0.2061(3) 0.4084(3) 1.0454(3) 0.0408(13) Uani 1 1 d .
C2 C 0.1576(4) 0.4072(4) 1.1124(4) 0.0520(15) Uani 1 1 d .
H2 H 0.1428 0.3623 1.1347 0.062 Uiso 1 1 calc R
C3 C 0.1321(4) 0.4730(4) 1.1451(5) 0.070(2) Uani 1 1 d .
H3 H 0.0993 0.4713 1.1886 0.084 Uiso 1 1 calc R
C4 C 0.1536(5) 0.5407(5) 1.1155(5) 0.082(3) Uani 1 1 d .
H4 H 0.1358 0.5838 1.1391 0.098 Uiso 1 1 calc R
C5 C 0.2002(4) 0.5440(4) 1.0526(4) 0.066(2) Uani 1 1 d .
H5 H 0.2152 0.5900 1.0335 0.079 Uiso 1 1 calc R
C6 C 0.2275(3) 0.4792(3) 1.0141(4) 0.0428(13) Uani 1 1 d .
C7 C 0.2795(4) 0.4855(3) 0.9505(3) 0.0448(13) Uani 1 1 d .
H7 H 0.2915 0.5327 0.9325 0.054 Uiso 1 1 calc R
C8 C 0.3710(4) 0.4348(4) 0.8524(4) 0.0470(16) Uani 1 1 d .
H8 H 0.3885 0.4859 0.8493 0.056 Uiso 1 1 calc R
C9 C 0.4348(4) 0.3856(5) 0.8794(5) 0.065(2) Uani 1 1 d .
H9A H 0.4545 0.4045 0.9302 0.077 Uiso 1 1 calc R
H9B H 0.4161 0.3363 0.8897 0.077 Uiso 1 1 calc R
C10 C 0.4947(5) 0.3810(5) 0.8197(5) 0.080(3) Uani 1 1 d .
H10A H 0.5174 0.4292 0.8135 0.096 Uiso 1 1 calc R
H10B H 0.5322 0.3470 0.8392 0.096 Uiso 1 1 calc R
C11 C 0.4670(5) 0.3557(4) 0.7408(6) 0.091(3) Uani 1 1 d .
H11A H 0.4482 0.3057 0.7462 0.109 Uiso 1 1 calc R
H11B H 0.5072 0.3549 0.7019 0.109 Uiso 1 1 calc R
C12 C 0.4047(4) 0.4065(4) 0.7087(4) 0.0628(17) Uani 1 1 d .
H12A H 0.4245 0.4552 0.6974 0.075 Uiso 1 1 calc R
H12B H 0.3850 0.3865 0.6584 0.075 Uiso 1 1 calc R
C13 C 0.3434(4) 0.4123(3) 0.7716(3) 0.0489(16) Uani 1 1 d .
H13 H 0.3214 0.3631 0.7774 0.059 Uiso 1 1 calc R
C14 C 0.2233(4) 0.4395(3) 0.7119(4) 0.0513(15) Uani 1 1 d .
H14 H 0.2147 0.3889 0.7128 0.062 Uiso 1 1 calc R
C15 C 0.1669(4) 0.4841(4) 0.6765(4) 0.0528(16) Uani 1 1 d .
C16 C 0.1049(5) 0.4492(5) 0.6413(5) 0.070(2) Uani 1 1 d .
H16 H 0.1008 0.3981 0.6442 0.084 Uiso 1 1 calc R
C17 C 0.0526(4) 0.4874(5) 0.6044(5) 0.077(2) Uani 1 1 d .
H17 H 0.0133 0.4634 0.5794 0.092 Uiso 1 1 calc R
C18 C 0.0570(4) 0.5636(5) 0.6035(5) 0.065(2) Uani 1 1 d .
H18 H 0.0196 0.5907 0.5787 0.079 Uiso 1 1 calc R
C19 C 0.1153(4) 0.6000(5) 0.6382(4) 0.0603(19) Uani 1 1 d .
H19 H 0.1162 0.6513 0.6359 0.072 Uiso 1 1 calc R
C20 C 0.1732(3) 0.5638(3) 0.6768(3) 0.0406(13) Uani 1 1 d .
Cl1 Cl 0.10581(8) 0.10581(8) 1.0000 0.0554(5) Uani 1 2 d S
Nd1 Nd 0.216636(15) 0.216636(15) 1.0000 0.03500(14) Uani 1 2 d S
N1 N 0.3118(3) 0.4299(3) 0.9154(3) 0.0412(11) Uani 1 1 d .
N2 N 0.2855(3) 0.4619(2) 0.7429(3) 0.0428(10) Uani 1 1 d .
N3 N 0.2353(3) 0.2222(3) 0.8177(3) 0.0528(13) Uani 1 1 d .
O1 O 0.2323(2) 0.34849(18) 1.0137(2) 0.0407(9) Uani 1 1 d .
O2 O 0.2288(2) 0.5969(2) 0.7091(2) 0.0450(10) Uani 1 1 d .
O3 O 0.2410(3) 0.2789(2) 0.8590(2) 0.0555(11) Uani 1 1 d .
O5 O 0.2214(3) 0.1627(2) 0.8552(2) 0.0578(12) Uani 1 1 d .
O4' O 0.2648(8) 0.2252(10) 0.7430(12) 0.071(4) Uani 0.50 1 d PU
O4 O 0.2304(8) 0.2245(10) 0.7435(9) 0.065(3) Uani 0.50 1 d PU
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'
Nd Nd -0.1943 3.0179 '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
O1 C1 C2 121.9(5) . .
O1 C1 C6 120.5(5) . .
C2 C1 C6 117.6(5) . .
C3 C2 C1 119.7(6) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C4 C3 C2 122.4(7) . .
C4 C3 H3 118.8 . .
C2 C3 H3 118.8 . .
C5 C4 C3 119.5(7) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 121.7(7) . .
C4 C5 H5 119.1 . .
C6 C5 H5 119.1 . .
C7 C6 C5 119.7(5) . .
C7 C6 C1 121.1(5) . .
C5 C6 C1 119.0(5) . .
N1 C7 C6 124.6(5) . .
N1 C7 H7 117.7 . .
C6 C7 H7 117.7 . .
N1 C8 C13 111.4(5) . .
N1 C8 C9 107.9(5) . .
C13 C8 C9 111.0(6) . .
N1 C8 H8 108.8 . .
C13 C8 H8 108.8 . .
C9 C8 H8 108.8 . .
C10 C9 C8 113.5(6) . .
C10 C9 H9A 108.9 . .
C8 C9 H9A 108.9 . .
C10 C9 H9B 108.9 . .
C8 C9 H9B 108.9 . .
H9A C9 H9B 107.7 . .
C11 C10 C9 110.9(8) . .
C11 C10 H10A 109.5 . .
C9 C10 H10A 109.5 . .
C11 C10 H10B 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 108.0 . .
C10 C11 C12 111.5(6) . .
C10 C11 H11A 109.3 . .
C12 C11 H11A 109.3 . .
C10 C11 H11B 109.3 . .
C12 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
C13 C12 C11 109.9(6) . .
C13 C12 H12A 109.7 . .
C11 C12 H12A 109.7 . .
C13 C12 H12B 109.7 . .
C11 C12 H12B 109.7 . .
H12A C12 H12B 108.2 . .
N2 C13 C8 111.4(5) . .
N2 C13 C12 110.3(5) . .
C8 C13 C12 112.6(6) . .
N2 C13 H13 107.4 . .
C8 C13 H13 107.4 . .
C12 C13 H13 107.4 . .
N2 C14 C15 127.1(6) . .
N2 C14 H14 116.4 . .
C15 C14 H14 116.4 . .
C16 C15 C14 118.9(7) . .
C16 C15 C20 120.6(7) . .
C14 C15 C20 120.4(6) . .
C17 C16 C15 121.7(8) . .
C17 C16 H16 119.2 . .
C15 C16 H16 119.2 . .
C16 C17 C18 119.1(7) . .
C16 C17 H17 120.4 . .
C18 C17 H17 120.4 . .
C19 C18 C17 121.3(7) . .
C19 C18 H18 119.3 . .
C17 C18 H18 119.3 . .
C18 C19 C20 123.0(8) . .
C18 C19 H19 118.5 . .
C20 C19 H19 118.5 . .
O2 C20 C19 123.9(6) . .
O2 C20 C15 121.9(6) . .
C19 C20 C15 114.2(6) . .
O1 Nd1 O1 77.11(18) . 7_557
O1 Nd1 O2 74.54(13) . 4_455
O1 Nd1 O2 142.54(14) 7_557 4_455
O1 Nd1 O2 142.54(14) . 5_546
O1 Nd1 O2 74.54(13) 7_557 5_546
O2 Nd1 O2 140.59(19) 4_455 5_546
O1 Nd1 O5 117.24(13) . .
O1 Nd1 O5 85.69(13) 7_557 .
O2 Nd1 O5 85.98(15) 4_455 .
O2 Nd1 O5 84.55(15) 5_546 .
O1 Nd1 O5 85.69(13) . 7_557
O1 Nd1 O5 117.24(13) 7_557 7_557
O2 Nd1 O5 84.55(15) 4_455 7_557
O2 Nd1 O5 85.98(15) 5_546 7_557
O5 Nd1 O5 151.7(2) . 7_557
O1 Nd1 O3 72.55(14) . 7_557
O1 Nd1 O3 68.71(12) 7_557 7_557
O2 Nd1 O3 123.43(13) 4_455 7_557
O2 Nd1 O3 74.63(14) 5_546 7_557
O5 Nd1 O3 150.35(15) . 7_557
O5 Nd1 O3 48.57(13) 7_557 7_557
O1 Nd1 O3 68.71(12) . .
O1 Nd1 O3 72.55(14) 7_557 .
O2 Nd1 O3 74.63(14) 4_455 .
O2 Nd1 O3 123.43(13) 5_546 .
O5 Nd1 O3 48.57(13) . .
O5 Nd1 O3 150.35(15) 7_557 .
O3 Nd1 O3 129.8(2) 7_557 .
O1 Nd1 Cl1 141.44(9) . .
O1 Nd1 Cl1 141.44(9) 7_557 .
O2 Nd1 Cl1 70.30(9) 4_455 .
O2 Nd1 Cl1 70.30(9) 5_546 .
O5 Nd1 Cl1 75.84(10) . .
O5 Nd1 Cl1 75.84(10) 7_557 .
O3 Nd1 Cl1 115.08(10) 7_557 .
O3 Nd1 Cl1 115.08(10) . .
C7 N1 C8 125.9(5) . .
C14 N2 C13 123.9(5) . .
O4 N3 O3 121.6(10) . .
O4 N3 O5 120.0(9) . .
O3 N3 O5 117.2(4) . .
O4 N3 O4' 27.6(8) . .
O3 N3 O4' 115.9(9) . .
O5 N3 O4' 124.0(9) . .
C1 O1 Nd1 145.5(3) . .
C20 O2 Nd1 146.4(4) . 3_554
N3 O3 Nd1 96.6(3) . .
N3 O5 Nd1 97.7(3) . .
O4 O4' N3 66(3) . .
O4' O4 N3 87(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.294(6) .
C1 C2 1.409(8) .
C1 C6 1.433(7) .
C2 C3 1.387(10) .
C2 H2 0.9300 .
C3 C4 1.373(11) .
C3 H3 0.9300 .
C4 C5 1.337(10) .
C4 H4 0.9300 .
C5 C6 1.422(8) .
C5 H5 0.9300 .
C6 C7 1.413(8) .
C7 N1 1.298(7) .
C7 H7 0.9300 .
C8 N1 1.494(8) .
C8 C13 1.476(9) .
C8 C9 1.524(9) .
C8 H8 0.9800 .
C9 C10 1.465(10) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.464(13) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.549(10) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.520(9) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 N2 1.458(7) .
C13 H13 0.9800 .
C14 N2 1.301(8) .
C14 C15 1.425(10) .
C14 H14 0.9300 .
C15 C16 1.411(10) .
C15 C20 1.447(9) .
C16 C17 1.320(12) .
C16 H16 0.9300 .
C17 C18 1.381(12) .
C17 H17 0.9300 .
C18 C19 1.370(10) .
C18 H18 0.9300 .
C19 C20 1.390(9) .
C19 H19 0.9300 .
C20 O2 1.286(7) .
Cl1 Nd1 2.837(2) .
Nd1 O1 2.414(3) .
Nd1 O1 2.414(3) 7_557
Nd1 O2 2.476(4) 4_455
Nd1 O2 2.476(4) 5_546
Nd1 O5 2.574(4) .
Nd1 O5 2.574(4) 7_557
Nd1 O3 2.615(4) 7_557
Nd1 O3 2.615(4) .
N3 O4 1.224(16) .
N3 O3 1.234(6) .
N3 O5 1.266(6) .
N3 O4' 1.341(18) .
O2 Nd1 2.476(4) 3_554
O4' O4 0.623(16) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.509 0.633 0.087 1741.5 25.6
