#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:14:17 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185190 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/54/7225420.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_7225420
loop_
_publ_author_name
'Yang, Bo'
'Gao, Zhong-Zheng'
'Lu, Ji-Hong'
'Zhu, Qian-Jiang'
'Xue, Sai-Feng'
'Tao, Zhu'
'Prior, Timothy J.'
'Redshaw, Carl'
'Wei, Gang'
'Xiao, Xin'
_publ_section_title
;
 Interaction of a symmetrical
 α,α′,δ,δ′-tetramethyl-cucurbit[6]uril with Ln3+:
 potential applications for isolation of lanthanides
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              5028
_journal_paper_doi               10.1039/C6CE00134C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C40 H46 Cl2 N26 Nd2 O30'
_chemical_formula_weight         1730.41
_space_group_crystal_system      orthorhombic
_space_group_IT_number           53
_space_group_name_Hall           '-P 2ac 2'
_space_group_name_H-M_alt        'P m n a'
_symmetry_space_group_name_Hall  '-P 2ac 2'
_symmetry_space_group_name_H-M   'P m n a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-31 deposited with the CCDC.
2016-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   25.819(15)
_cell_length_b                   10.779(6)
_cell_length_c                   14.304(8)
_cell_measurement_reflns_used    1311
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.44
_cell_measurement_theta_min      2.36
_cell_volume                     3981(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14037
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         1.628
_exptl_absorpt_coefficient_mu    1.443
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       block
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.190
_platon_squeeze_details
;
;
_refine_diff_density_max         1.992
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3634
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1918P)²+21.0285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2810
_refine_ls_wR_factor_ref         0.3194
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2304
_reflns_number_total             3634
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00134c2.cif
_cod_data_source_block           4pp
_cod_depositor_comments
'Adding full bibliography for 7225407--7225427.cif.'
_cod_database_code               7225420
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.697
_shelx_estimated_absorpt_t_max   0.771
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x-1/2, -y, z-1/2'
'-x, y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1WA O 0.2300(11) 1.272(2) 0.123(2) 0.107(8) Uiso 0.5 1 d . . P . .
O1WB O 0.1958(11) 1.134(3) 0.026(2) 0.133(10) Uiso 0.5 1 d . . P . .
O4WA O 0.2500 0.879(3) 0.2500 0.047(5) Uiso 0.40(3) 2 d S U P A 1
O4WB O 0.2281(10) 0.879(2) 0.2126(19) 0.047(5) Uiso 0.302(13) 1 d . U P A 2
C1 C 0.0000 0.9807(18) 0.1611(11) 0.057(5) Uani 1 2 d S T P . .
H1 H 0.0000 0.9971 0.2285 0.069 Uiso 1 2 calc R U P . .
C2 C 0.0943(5) 0.9962(13) 0.1640(8) 0.055(3) Uani 1 1 d . . . . .
H2A H 0.0929 0.9094 0.1463 0.066 Uiso 1 1 calc R U . . .
H2B H 0.1185 1.0371 0.1223 0.066 Uiso 1 1 calc R U . . .
C3 C 0.1137(4) 0.9106(11) 0.3182(7) 0.044(3) Uani 1 1 d . . . . .
C4 C 0.1658(5) 0.8417(11) 0.4541(8) 0.052(3) Uani 1 1 d . . . . .
H4A H 0.1572 0.7608 0.4288 0.062 Uiso 1 1 calc R U . . .
H4B H 0.2032 0.8499 0.4535 0.062 Uiso 1 1 calc R U . . .
C5 C 0.1214(5) 0.7543(10) 0.5923(9) 0.050(3) Uani 1 1 d . . . . .
C6 C 0.0562(6) 1.2291(11) 0.0508(9) 0.057(3) Uani 1 1 d . . . . .
H6A H 0.0930 1.2183 0.0560 0.086 Uiso 1 1 calc R U . . .
H6B H 0.0484 1.3156 0.0434 0.086 Uiso 1 1 calc R U . . .
H6C H 0.0437 1.1840 -0.0025 0.086 Uiso 1 1 calc R U . . .
C7 C 0.0304(5) 1.1811(10) 0.1376(8) 0.048(3) Uani 1 1 d . . . . .
C8 C 0.1474(5) 1.1063(10) 0.2890(8) 0.052(3) Uani 1 1 d . . . . .
H8 H 0.1754 1.1223 0.2445 0.063 Uiso 1 1 calc R U . . .
C9 C 0.1677(5) 1.0614(10) 0.3841(8) 0.052(3) Uani 1 1 d . . . . .
H9 H 0.2056 1.0561 0.3852 0.063 Uiso 1 1 calc R U . . .
C10 C 0.0000 1.2944(16) 0.2663(11) 0.048(4) Uani 1 2 d S T P . .
C11 C 0.0947(5) 1.2963(11) 0.2456(8) 0.047(3) Uani 1 1 d . . . . .
H11A H 0.1165 1.2984 0.1904 0.056 Uiso 1 1 calc R U . . .
H11B H 0.0925 1.3802 0.2697 0.056 Uiso 1 1 calc R U . . .
N1 N 0.0430(4) 1.0507(9) 0.1504(6) 0.048(2) Uani 1 1 d . . . . .
N2 N 0.1139(4) 1.0050(8) 0.2589(6) 0.047(2) Uani 1 1 d . . . . .
N3 N 0.1432(3) 0.9383(8) 0.3934(6) 0.045(2) Uani 1 1 d . . . . .
N4 N 0.1480(4) 0.8483(8) 0.5484(7) 0.047(2) Uani 1 1 d . . . . .
N5 N 0.0436(4) 1.2568(8) 0.2183(8) 0.048(2) Uani 1 1 d . . . . .
N6 N 0.1191(4) 1.2202(9) 0.3142(7) 0.050(2) Uani 1 1 d . . . . .
O1 O 0.0000 0.8640(9) 0.1762(7) 0.052(3) Uani 1 2 d S T P . .
O2 O 0.0912(3) 0.8110(7) 0.3070(5) 0.051(2) Uani 1 1 d . . . . .
N7 N 0.0000 0.5774(11) 0.1676(9) 0.047(3) Uani 1 2 d S TU P . .
O3 O 0.1058(3) 0.6602(7) 0.5564(5) 0.053(2) Uani 1 1 d . . . . .
O4 O 0.0000 1.3649(11) 0.3345(8) 0.055(3) Uani 1 2 d S T P . .
O3W O 0.0000 0.7773(11) 0.4926(9) 0.060(3) Uani 1 2 d S T P . .
Nd1 Nd 0.0000 0.74814(7) 0.32339(6) 0.0482(4) Uani 1 2 d S T P . .
O2W O -0.0575(4) 0.5848(7) 0.3925(7) 0.068(2) Uani 1 1 d . . . . .
Cl1 Cl 0.0000 1.0025(4) 0.3706(3) 0.0523(10) Uani 1 2 d S T P . .
O6 O 0.0000 0.5122(17) 0.0921(12) 0.125(6) Uani 1 2 d S TU P . .
O5 O 0.0412(5) 0.6083(12) 0.1975(9) 0.103(4) Uani 1 1 d . U . . .
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'
Nd Nd -0.1943 3.0179 '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 N1 124.7(8) . 8
O1 C1 N1 124.7(8) . .
N1 C1 N1 110.5(16) 8 .
N2 C2 N1 114.4(9) . .
O2 C3 N2 126.1(10) . .
O2 C3 N3 124.2(10) . .
N2 C3 N3 109.7(10) . .
N4 C4 N3 113.2(9) . .
O3 C5 N6 124.8(11) . 4_576
O3 C5 N4 126.3(12) . .
N6 C5 N4 108.7(10) 4_576 .
N1 C7 N5 112.9(9) . .
N1 C7 C6 109.8(9) . .
N5 C7 C6 111.0(10) . .
N1 C7 C7 102.9(6) . 8
N5 C7 C7 103.6(6) . 8
C6 C7 C7 116.4(7) . 8
N2 C8 N6 113.8(10) . .
N2 C8 C9 103.2(9) . .
N6 C8 C9 102.5(9) . .
N4 C9 N3 112.9(9) 4_576 .
N4 C9 C8 104.8(9) 4_576 .
N3 C9 C8 102.5(9) . .
O4 C10 N5 124.9(7) . 8
O4 C10 N5 124.9(7) . .
N5 C10 N5 109.5(14) 8 .
N6 C11 N5 114.9(10) . .
C1 N1 C7 111.7(11) . .
C1 N1 C2 120.3(11) . .
C7 N1 C2 127.5(10) . .
C3 N2 C2 123.1(10) . .
C3 N2 C8 112.9(9) . .
C2 N2 C8 122.1(10) . .
C3 N3 C4 122.4(9) . .
C3 N3 C9 111.6(9) . .
C4 N3 C9 121.2(9) . .
C5 N4 C4 123.7(10) . .
C5 N4 C9 111.2(10) . 4_576
C4 N4 C9 123.0(10) . 4_576
C10 N5 C11 121.8(10) . .
C10 N5 C7 111.6(10) . .
C11 N5 C7 126.6(10) . .
C5 N6 C11 125.3(10) 4_576 .
C5 N6 C8 112.6(9) 4_576 .
C11 N6 C8 122.0(10) . .
C1 O1 Nd1 130.4(9) . .
C3 O2 Nd1 132.7(7) . .
O5 N7 O5 126.1(17) . 8
O5 N7 O6 116.9(8) . .
O5 N7 O6 116.9(8) 8 .
O5 N7 Nd1 63.0(8) . .
O5 N7 Nd1 63.0(8) 8 .
O6 N7 Nd1 173.5(11) . .
O3W Nd1 O1 141.9(3) . .
O3W Nd1 O2 93.4(2) . .
O1 Nd1 O2 77.16(19) . .
O3W Nd1 O2 93.4(2) . 8
O1 Nd1 O2 77.16(19) . 8
O2 Nd1 O2 146.1(4) . 8
O3W Nd1 O2W 72.5(3) . 8
O1 Nd1 O2W 134.2(3) . 8
O2 Nd1 O2W 70.4(3) . 8
O2 Nd1 O2W 142.9(3) 8 8
O3W Nd1 O2W 72.5(3) . .
O1 Nd1 O2W 134.2(3) . .
O2 Nd1 O2W 142.9(3) . .
O2 Nd1 O2W 70.4(3) 8 .
O2W Nd1 O2W 72.7(4) 8 .
O3W Nd1 O5 140.2(4) . .
O1 Nd1 O5 72.4(4) . .
O2 Nd1 O5 72.5(4) . .
O2 Nd1 O5 119.3(4) 8 .
O2W Nd1 O5 67.7(4) 8 .
O2W Nd1 O5 96.3(4) . .
O3W Nd1 O5 140.2(4) . 8
O1 Nd1 O5 72.4(4) . 8
O2 Nd1 O5 119.3(4) . 8
O2 Nd1 O5 72.5(4) 8 8
O2W Nd1 O5 96.3(4) 8 8
O2W Nd1 O5 67.7(4) . 8
O5 Nd1 O5 48.8(6) . 8
O3W Nd1 Cl1 68.8(3) . .
O1 Nd1 Cl1 73.2(2) . .
O2 Nd1 Cl1 75.84(18) . .
O2 Nd1 Cl1 75.84(18) 8 .
O2W Nd1 Cl1 126.0(2) 8 .
O2W Nd1 Cl1 126.0(2) . .
O5 Nd1 Cl1 137.3(3) . .
O5 Nd1 Cl1 137.3(3) 8 .
O3W Nd1 N7 147.8(3) . .
O1 Nd1 N7 70.2(3) . .
O2 Nd1 N7 95.85(19) . .
O2 Nd1 N7 95.85(19) 8 .
O2W Nd1 N7 81.8(3) 8 .
O2W Nd1 N7 81.8(3) . .
O5 Nd1 N7 24.4(3) . .
O5 Nd1 N7 24.4(3) 8 .
Cl1 Nd1 N7 143.4(2) . .
N7 O5 Nd1 92.6(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O4WB O4WB 1.56(6) 3
C1 O1 1.28(2) .
C1 N1 1.351(14) 8
C1 N1 1.351(14) .
C2 N2 1.453(14) .
C2 N1 1.462(16) .
C3 O2 1.230(13) .
C3 N2 1.325(14) .
C3 N3 1.351(14) .
C4 N4 1.427(15) .
C4 N3 1.476(14) .
C5 O3 1.206(13) .
C5 N6 1.367(16) 4_576
C5 N4 1.375(14) .
C6 C7 1.500(17) .
C7 N1 1.454(14) .
C7 N5 1.455(15) .
C7 C7 1.57(2) 8
C8 N2 1.457(15) .
C8 N6 1.473(14) .
C8 C9 1.535(17) .
C9 N4 1.462(15) 4_576
C9 N3 1.476(14) .
C10 O4 1.237(19) .
C10 N5 1.380(14) 8
C10 N5 1.380(14) .
C11 N6 1.425(15) .
C11 N5 1.439(15) .
N4 C9 1.462(15) 4_576
N6 C5 1.367(16) 4_576
O1 Nd1 2.448(11) .
O2 Nd1 2.461(8) .
N7 O5 1.195(14) .
N7 O5 1.195(14) 8
N7 O6 1.288(19) .
N7 Nd1 2.890(13) .
O3W Nd1 2.440(13) .
Nd1 O2 2.461(8) 8
Nd1 O2W 2.507(9) 8
Nd1 O2W 2.507(9) .
Nd1 O5 2.579(12) .
Nd1 O5 2.579(12) 8
Nd1 Cl1 2.824(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N2 C8 C9 N4 -117.2(9) . 4_576
N6 C8 C9 N4 1.3(12) . 4_576
N2 C8 C9 N3 1.0(11) . .
N6 C8 C9 N3 119.4(10) . .
O1 C1 N1 C7 -177.9(13) . .
N1 C1 N1 C7 4.2(17) 8 .
O1 C1 N1 C2 -5(2) . .
N1 C1 N1 C2 176.7(8) 8 .
N5 C7 N1 C1 108.5(12) . .
C6 C7 N1 C1 -127.0(12) . .
C7 C7 N1 C1 -2.5(10) 8 .
N5 C7 N1 C2 -63.3(15) . .
C6 C7 N1 C2 61.2(14) . .
C7 C7 N1 C2 -174.3(9) 8 .
N2 C2 N1 C1 -90.6(14) . .
N2 C2 N1 C7 80.6(14) . .
O2 C3 N2 C2 -10.6(18) . .
N3 C3 N2 C2 167.9(10) . .
O2 C3 N2 C8 -175.6(11) . .
N3 C3 N2 C8 2.9(13) . .
N1 C2 N2 C3 102.3(13) . .
N1 C2 N2 C8 -94.0(13) . .
N6 C8 N2 C3 -112.6(11) . .
C9 C8 N2 C3 -2.4(12) . .
N6 C8 N2 C2 82.2(13) . .
C9 C8 N2 C2 -167.6(10) . .
O2 C3 N3 C4 20.8(17) . .
N2 C3 N3 C4 -157.8(10) . .
O2 C3 N3 C9 176.3(10) . .
N2 C3 N3 C9 -2.2(13) . .
N4 C4 N3 C3 -118.5(11) . .
N4 C4 N3 C9 88.2(13) . .
N4 C9 N3 C3 112.9(11) 4_576 .
C8 C9 N3 C3 0.6(12) . .
N4 C9 N3 C4 -91.2(12) 4_576 .
C8 C9 N3 C4 156.5(10) . .
O3 C5 N4 C4 -6.7(19) . .
N6 C5 N4 C4 168.3(10) 4_576 .
O3 C5 N4 C9 -171.2(12) . 4_576
N6 C5 N4 C9 3.9(14) 4_576 4_576
N3 C4 N4 C5 119.1(12) . .
N3 C4 N4 C9 -78.2(13) . 4_576
O4 C10 N5 C11 1(2) . .
N5 C10 N5 C11 172.1(8) 8 .
O4 C10 N5 C7 -175.9(14) . .
N5 C10 N5 C7 -5.0(17) 8 .
N6 C11 N5 C10 87.4(14) . .
N6 C11 N5 C7 -96.0(13) . .
N1 C7 N5 C10 -107.7(12) . .
C6 C7 N5 C10 128.6(12) . .
C7 C7 N5 C10 2.9(10) 8 .
N1 C7 N5 C11 75.5(14) . .
C6 C7 N5 C11 -48.3(15) . .
C7 C7 N5 C11 -173.9(9) 8 .
N5 C11 N6 C5 -99.5(15) . 4_576
N5 C11 N6 C8 83.9(14) . .
N2 C8 N6 C5 111.6(12) . 4_576
C9 C8 N6 C5 1.0(13) . 4_576
N2 C8 N6 C11 -71.4(14) . .
C9 C8 N6 C11 177.9(10) . .
N1 C1 O1 Nd1 -91.2(14) 8 .
N1 C1 O1 Nd1 91.2(14) . .
N2 C3 O2 Nd1 -78.1(14) . .
N3 C3 O2 Nd1 103.6(12) . .
O5 N7 O5 Nd1 -2(2) 8 .
O6 N7 O5 Nd1 172.7(13) . .
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 0.250 -0.053 -0.007 713.7 236.6
2 0.750 -0.057 -0.014 713.7 236.5
