#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:14:17 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185190 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/54/7225422.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_7225422
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 H44 Cl0 N24 Nd O22'
_chemical_formula_weight         1357.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 116.125(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.295(13)
_cell_length_b                   12.542(7)
_cell_length_c                   14.812(8)
_cell_measurement_reflns_used    6258
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.75
_cell_measurement_theta_min      2.72
_cell_volume                     3719(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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0384
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9931
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         1.531
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0505P)²+4.7454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.0982
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3394
_reflns_number_total             3489
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00134c2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7225407--7225427.cif.'
_cod_database_code               7225422
_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   0.818
_shelx_estimated_absorpt_t_max   0.867
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-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_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
O1W O 0.5920(4) 0.5000 0.1244(6) 0.185(4) Uani 1 2 d S T P . .
Nd1 Nd 1.0000 1.0000 0.5000 0.03280(13) Uani 1 4 d S T P . .
N1 N 0.77215(12) 0.40291(19) 0.41404(19) 0.0394(6) Uani 1 1 d . . . . .
N2 N 0.82034(12) 0.40335(19) 0.57991(19) 0.0391(6) Uani 1 1 d . . . . .
N3 N 0.92497(12) 0.40366(19) 0.7304(2) 0.0411(6) Uani 1 1 d . . . . .
N4 N 1.03476(12) 0.40332(19) 0.80903(19) 0.0397(6) Uani 1 1 d . . . . .
N5 N 1.14317(12) 0.4032(2) 0.8107(2) 0.0412(6) Uani 1 1 d . . . . .
N6 N 1.20886(12) 0.40352(19) 0.7344(2) 0.0410(6) Uani 1 1 d . . . . .
O1 O 0.83523(12) 0.25862(17) 0.49712(19) 0.0520(6) Uani 1 1 d . . . . .
O2 O 0.98181(13) 0.2582(2) 0.7154(2) 0.0701(8) Uani 1 1 d . . . . .
O3 O 1.14214(15) 0.2591(2) 0.7163(2) 0.0681(7) Uani 1 1 d . . . . .
O4 O 0.9037(3) 0.9308(4) 0.3554(4) 0.0653(14) Uani 0.5 1 d . . P A 1
O6 O 0.9515(3) 0.8515(4) 0.5525(4) 0.0602(13) Uani 0.5 1 d . . P B 1
O5 O 0.9210(3) 0.8518(4) 0.4477(4) 0.0603(13) Uani 0.5 1 d . . P A 2
O7 O 0.9897(3) 0.9311(4) 0.6464(4) 0.0615(14) Uani 0.5 1 d . . P A 2
C1 C 0.81254(14) 0.3473(2) 0.4969(2) 0.0397(7) Uani 1 1 d . . . . .
C2 C 0.78077(19) 0.5000 0.5558(3) 0.0376(9) Uani 1 2 d S T P . .
C3 C 0.74673(19) 0.5000 0.4381(3) 0.0366(9) Uani 1 2 d S T P . .
C4 C 0.85843(15) 0.3606(2) 0.6792(2) 0.0441(7) Uani 1 1 d . . . . .
H4A H 0.8615 0.2838 0.6742 0.053 Uiso 1 1 calc R U . . .
H4B H 0.8347 0.3748 0.7193 0.053 Uiso 1 1 calc R U . . .
C5 C 0.98063(16) 0.3468(2) 0.7478(2) 0.0444(7) Uani 1 1 d . . . . .
C6 C 1.0170(2) 0.5000 0.8438(3) 0.0374(9) Uani 1 2 d S T P . .
H6 H 1.0333 0.5000 0.9170 0.045 Uiso 1 2 calc R U P . .
C7 C 0.9400(2) 0.5000 0.7887(3) 0.0383(9) Uani 1 2 d S T P . .
H7 H 0.9201 0.5000 0.8360 0.046 Uiso 1 2 calc R U P . .
C8 C 1.10113(14) 0.3596(2) 0.8521(2) 0.0425(7) Uani 1 1 d . . . . .
H8A H 1.1218 0.3724 0.9240 0.051 Uiso 1 1 calc R U . . .
H8B H 1.0982 0.2830 0.8418 0.051 Uiso 1 1 calc R U . . .
C9 C 1.16243(16) 0.3469(2) 0.7500(2) 0.0435(7) Uani 1 1 d . . . . .
C10 C 1.2271(2) 0.5000 0.7926(3) 0.0386(9) Uani 1 2 d S T P . .
H10 H 1.2745 0.5000 0.8408 0.046 Uiso 1 2 calc R U P . .
C11 C 1.1816(2) 0.5000 0.8464(3) 0.0380(9) Uani 1 2 d S T P . .
H11 H 1.2076 0.5000 0.9197 0.046 Uiso 1 2 calc R U P . .
C12 C 0.75384(16) 0.3607(2) 0.3152(3) 0.0455(7) Uani 1 1 d . . . . .
H12A H 0.7598 0.2840 0.3202 0.055 Uiso 1 1 calc R U . . .
H12B H 0.7068 0.3747 0.2739 0.055 Uiso 1 1 calc R U . . .
C13 C 0.7335(2) 0.5000 0.6050(4) 0.0532(12) Uani 1 2 d S T P . .
H13A H 0.7122 0.4317 0.5955 0.080 Uiso 0.5 1 calc R U P . .
H13B H 0.7003 0.5543 0.5749 0.080 Uiso 0.5 1 calc R U P . .
H13C H 0.7583 0.5140 0.6756 0.080 Uiso 0.5 1 calc R U P . .
C14 C 0.6710(2) 0.5000 0.3891(4) 0.0551(12) Uani 1 2 d S T P . .
H14A H 0.6545 0.4793 0.3199 0.083 Uiso 0.5 1 calc R U P . .
H14B H 0.6551 0.5702 0.3929 0.083 Uiso 0.5 1 calc R U P . .
H14C H 0.6554 0.4505 0.4234 0.083 Uiso 0.5 1 calc R U P . .
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
O4 Nd1 O4 180.0 . 5_776
O4 Nd1 O4 41.8(2) . 6_575
O4 Nd1 O4 138.2(2) 5_776 6_575
O4 Nd1 O4 138.2(2) . 2_756
O4 Nd1 O4 41.8(2) 5_776 2_756
O4 Nd1 O4 180.0 6_575 2_756
O7 Nd1 O7 180.0 6_575 2_756
O7 Nd1 O7 138.5(2) 6_575 5_776
O7 Nd1 O7 41.5(2) 2_756 5_776
O7 Nd1 O7 41.5(2) 6_575 .
O7 Nd1 O7 138.5(2) 2_756 .
O7 Nd1 O7 180.0 5_776 .
O7 Nd1 O5 102.39(18) 6_575 .
O7 Nd1 O5 77.61(17) 2_756 .
O7 Nd1 O5 108.99(18) 5_776 .
O7 Nd1 O5 71.01(18) . .
O7 Nd1 O5 77.61(18) 6_575 5_776
O7 Nd1 O5 102.39(18) 2_756 5_776
O7 Nd1 O5 71.01(18) 5_776 5_776
O7 Nd1 O5 108.99(18) . 5_776
O5 Nd1 O5 180.0 . 5_776
O7 Nd1 O5 71.01(18) 6_575 6_575
O7 Nd1 O5 108.99(18) 2_756 6_575
O7 Nd1 O5 77.61(17) 5_776 6_575
O7 Nd1 O5 102.39(18) . 6_575
O5 Nd1 O5 99.2(3) . 6_575
O5 Nd1 O5 80.8(3) 5_776 6_575
O7 Nd1 O5 108.99(18) 6_575 2_756
O7 Nd1 O5 71.01(18) 2_756 2_756
O7 Nd1 O5 102.39(17) 5_776 2_756
O7 Nd1 O5 77.61(17) . 2_756
O5 Nd1 O5 80.8(3) . 2_756
O5 Nd1 O5 99.2(3) 5_776 2_756
O5 Nd1 O5 180.0 6_575 2_756
C1 N1 C12 120.7(3) . .
C1 N1 C3 112.7(3) . .
C12 N1 C3 126.3(3) . .
C1 N2 C4 121.0(3) . .
C1 N2 C2 112.9(3) . .
C4 N2 C2 125.8(3) . .
C5 N3 C7 112.2(3) . .
C5 N3 C4 123.2(3) . .
C7 N3 C4 123.0(3) . .
C5 N4 C8 122.6(3) . .
C5 N4 C6 112.2(3) . .
C8 N4 C6 123.7(3) . .
C9 N5 C8 122.9(3) . .
C9 N5 C11 111.7(3) . .
C8 N5 C11 123.9(3) . .
C9 N6 C12 123.3(3) . 2_756
C9 N6 C10 111.9(3) . .
C12 N6 C10 123.2(3) 2_756 .
O4 O4 Nd1 69.08(11) 6_575 .
O7 O7 Nd1 69.24(11) 6_575 .
O1 C1 N1 125.6(3) . .
O1 C1 N2 125.5(3) . .
N1 C1 N2 108.8(2) . .
N2 C2 N2 113.6(3) 6_565 .
N2 C2 C13 110.9(2) 6_565 .
N2 C2 C13 110.9(2) . .
N2 C2 C3 102.6(2) 6_565 .
N2 C2 C3 102.6(2) . .
C13 C2 C3 115.8(4) . .
N1 C3 N1 114.0(3) 6_565 .
N1 C3 C14 110.8(2) 6_565 .
N1 C3 C14 110.8(2) . .
N1 C3 C2 102.9(2) 6_565 .
N1 C3 C2 102.9(2) . .
C14 C3 C2 115.1(4) . .
N2 C4 N3 113.9(2) . .
O2 C5 N4 125.3(3) . .
O2 C5 N3 125.7(3) . .
N4 C5 N3 108.9(3) . .
N4 C6 N4 114.8(3) . 6_565
N4 C6 C7 103.2(2) . .
N4 C6 C7 103.2(2) 6_565 .
N3 C7 N3 114.5(4) . 6_565
N3 C7 C6 103.2(2) . .
N3 C7 C6 103.2(2) 6_565 .
N5 C8 N4 113.8(2) . .
O3 C9 N5 125.2(3) . .
O3 C9 N6 125.5(3) . .
N5 C9 N6 109.3(3) . .
N6 C10 N6 114.7(4) 6_565 .
N6 C10 C11 103.5(2) 6_565 .
N6 C10 C11 103.5(2) . .
N5 C11 N5 114.2(3) 6_565 .
N5 C11 C10 103.3(2) 6_565 .
N5 C11 C10 103.3(2) . .
N6 C12 N1 114.5(2) 2_756 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O4 2.429(5) .
Nd1 O4 2.429(5) 5_776
Nd1 O4 2.429(5) 6_575
Nd1 O4 2.429(5) 2_756
Nd1 O7 2.437(5) 6_575
Nd1 O7 2.437(5) 2_756
Nd1 O7 2.437(5) 5_776
Nd1 O7 2.437(5) .
Nd1 O5 2.440(5) .
Nd1 O5 2.440(5) 5_776
Nd1 O5 2.440(5) 6_575
Nd1 O5 2.440(5) 2_756
N1 C1 1.353(4) .
N1 C12 1.437(4) .
N1 C3 1.452(3) .
N2 C1 1.360(4) .
N2 C4 1.439(4) .
N2 C2 1.448(3) .
N3 C5 1.354(4) .
N3 C7 1.436(3) .
N3 C4 1.441(4) .
N4 C5 1.348(4) .
N4 C8 1.437(4) .
N4 C6 1.439(3) .
N5 C9 1.353(4) .
N5 C8 1.435(4) .
N5 C11 1.446(3) .
N6 C9 1.356(4) .
N6 C12 1.434(4) 2_756
N6 C10 1.437(3) .
O1 C1 1.221(4) .
O2 C5 1.215(4) .
O3 C9 1.211(4) .
O4 O4 1.735(9) 6_575
O7 O7 1.728(9) 6_575
C2 N2 1.448(3) 6_565
C2 C13 1.522(6) .
C2 C3 1.565(6) .
C3 N1 1.452(3) 6_565
C3 C14 1.517(6) .
C6 N4 1.439(3) 6_565
C6 C7 1.544(6) .
C7 N3 1.436(3) 6_565
C10 N6 1.437(3) 6_565
C10 C11 1.540(6) .
C11 N5 1.446(3) 6_565
C12 N6 1.434(4) 2_756
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
C12 N1 C1 O1 -2.1(4) . .
C3 N1 C1 O1 172.8(3) . .
C12 N1 C1 N2 -178.3(2) . .
C3 N1 C1 N2 -3.4(3) . .
C4 N2 C1 O1 0.7(4) . .
C2 N2 C1 O1 -172.6(3) . .
C4 N2 C1 N1 176.9(2) . .
C2 N2 C1 N1 3.6(3) . .
C1 N2 C2 N2 -112.4(3) . 6_565
C4 N2 C2 N2 74.7(4) . 6_565
C1 N2 C2 C13 121.9(3) . .
C4 N2 C2 C13 -51.0(4) . .
C1 N2 C2 C3 -2.4(3) . .
C4 N2 C2 C3 -175.3(3) . .
C1 N1 C3 N1 112.5(3) . 6_565
C12 N1 C3 N1 -73.0(4) . 6_565
C1 N1 C3 C14 -121.7(3) . .
C12 N1 C3 C14 52.8(4) . .
C1 N1 C3 C2 1.8(3) . .
C12 N1 C3 C2 176.4(3) . .
N2 C2 C3 N1 -0.3(3) 6_565 6_565
N2 C2 C3 N1 -118.4(2) . 6_565
C13 C2 C3 N1 120.65(19) . 6_565
N2 C2 C3 N1 118.4(2) 6_565 .
N2 C2 C3 N1 0.3(3) . .
C13 C2 C3 N1 -120.66(19) . .
N2 C2 C3 C14 -120.95(19) 6_565 .
N2 C2 C3 C14 120.95(19) . .
C13 C2 C3 C14 0.000(1) . .
C1 N2 C4 N3 101.3(3) . .
C2 N2 C4 N3 -86.4(4) . .
C5 N3 C4 N2 -108.9(3) . .
C7 N3 C4 N2 86.7(4) . .
C8 N4 C5 O2 -6.7(5) . .
C6 N4 C5 O2 -173.3(4) . .
C8 N4 C5 N3 171.9(3) . .
C6 N4 C5 N3 5.3(4) . .
C7 N3 C5 O2 173.2(4) . .
C4 N3 C5 O2 7.2(5) . .
C7 N3 C5 N4 -5.4(4) . .
C4 N3 C5 N4 -171.3(3) . .
C5 N4 C6 N4 -114.6(3) . 6_565
C8 N4 C6 N4 79.0(4) . 6_565
C5 N4 C6 C7 -3.0(4) . .
C8 N4 C6 C7 -169.5(3) . .
C5 N3 C7 N3 114.7(3) . 6_565
C4 N3 C7 N3 -79.4(4) . 6_565
C5 N3 C7 C6 3.3(4) . .
C4 N3 C7 C6 169.3(3) . .
N4 C6 C7 N3 -0.2(3) . .
N4 C6 C7 N3 119.7(3) 6_565 .
N4 C6 C7 N3 -119.7(3) . 6_565
N4 C6 C7 N3 0.2(3) 6_565 6_565
C9 N5 C8 N4 -109.1(3) . .
C11 N5 C8 N4 85.9(4) . .
C5 N4 C8 N5 109.3(3) . .
C6 N4 C8 N5 -85.6(4) . .
C8 N5 C9 O3 7.2(5) . .
C11 N5 C9 O3 173.9(3) . .
C8 N5 C9 N6 -171.6(3) . .
C11 N5 C9 N6 -5.0(4) . .
C12 N6 C9 O3 -7.7(5) 2_756 .
C10 N6 C9 O3 -174.1(3) . .
C12 N6 C9 N5 171.2(3) 2_756 .
C10 N6 C9 N5 4.8(4) . .
C9 N6 C10 N6 -114.6(3) . 6_565
C12 N6 C10 N6 78.9(4) 2_756 6_565
C9 N6 C10 C11 -2.6(3) . .
C12 N6 C10 C11 -169.1(3) 2_756 .
C9 N5 C11 N5 114.7(3) . 6_565
C8 N5 C11 N5 -78.8(4) . 6_565
C9 N5 C11 C10 3.2(3) . .
C8 N5 C11 C10 169.7(3) . .
N6 C10 C11 N5 0.3(3) 6_565 6_565
N6 C10 C11 N5 -119.7(3) . 6_565
N6 C10 C11 N5 119.7(3) 6_565 .
N6 C10 C11 N5 -0.3(3) . .
C1 N1 C12 N6 -100.4(3) . 2_756
C3 N1 C12 N6 85.5(4) . 2_756
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
_platon_squeeze_void_content
1 0.868 -0.014 0.000 1113 440 ' '
2 0.500 0.000 0.500 117 15 ' '
3 1.000 0.500 0.500 117 15 ' '
