#------------------------------------------------------------------------------
#$Date: 2019-11-08 03:13:52 +0200 (Fri, 08 Nov 2019) $
#$Revision: 225008 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/80/7058045.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_7058045
loop_
_publ_author_name
'Zhang, Mingli'
'Shi, Hao'
'Meng, Di'
'Chen, Kai'
'Lin, Rui-Lian'
'Sun, Wen-Qi'
'Liu, Jing-Xin'
_publ_section_title
;
 Encapsulation and removal of aniline by di-cyclohexanocucurbit[6]uril
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1487
_journal_paper_doi               10.1039/C8NJ05298K
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C50 H84 Cd2 Cl8 N26 O24'
_chemical_formula_weight         1941.83
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-09-20 deposited with the CCDC.
2018-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.253(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.9104(6)
_cell_length_b                   17.3756(8)
_cell_length_c                   15.4262(9)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.63
_cell_volume                     3560.8(3)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19620
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  0.8259
_exptl_absorpt_correction_T_min  0.7751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         2.299
_refine_diff_density_min         -2.464
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1600P)²+2.1976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2026
_refine_ls_wR_factor_ref         0.2126
_reflns_number_gt                5653
_reflns_number_total             6978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8nj05298k2.cif
_cod_data_source_block           p_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7058043--7058045.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7058045
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
Cd1 Cd 0.74299(2) 0.048023(18) 0.92127(3) 0.02782(12) Uani 1 1 d .
Cl2 Cl 0.62204(8) 0.01472(6) 1.00284(10) 0.0374(3) Uani 1 1 d .
Cl3 Cl 0.64162(8) 0.11014(8) 0.78069(10) 0.0383(3) Uani 1 1 d .
Cl4 Cl 0.86406(9) 0.14823(8) 0.99471(10) 0.0408(3) Uani 1 1 d .
Cl1 Cl 0.83675(9) -0.07138(8) 0.91937(12) 0.0473(4) Uani 1 1 d .
O6 O 0.7307(2) -0.48665(19) 1.2589(3) 0.0317(8) Uani 1 1 d .
O5 O 0.7251(2) -0.30172(18) 1.1188(3) 0.0320(8) Uani 1 1 d .
O4 O 0.7158(2) -0.31461(17) 0.9127(3) 0.0301(8) Uani 1 1 d .
O3 O 0.2607(2) -0.33381(18) 0.7942(3) 0.0340(9) Uani 1 1 d .
O2 O 0.2690(2) -0.32533(18) 1.0060(3) 0.0316(8) Uani 1 1 d .
N12 N 0.5937(2) -0.4148(2) 1.2660(3) 0.0294(10) Uani 1 1 d .
N11 N 0.5745(2) -0.2392(2) 0.8938(3) 0.0277(9) Uani 1 1 d .
N10 N 0.3902(2) -0.2467(2) 0.8447(3) 0.0257(9) Uani 1 1 d .
N9 N 0.3941(2) -0.3282(2) 0.7352(3) 0.0278(9) Uani 1 1 d .
N8 N 0.5815(3) -0.4592(2) 0.7469(3) 0.0323(10) Uani 1 1 d .
O1 O 0.7209(2) -0.5076(2) 0.8570(3) 0.0399(10) Uani 1 1 d .
N7 N 0.5775(2) -0.3237(2) 0.7872(3) 0.0308(10) Uani 1 1 d .
N6 N 0.4000(2) -0.2442(2) 1.0038(3) 0.0303(10) Uani 1 1 d .
N5 N 0.5821(2) -0.2295(2) 1.0515(3) 0.0282(10) Uani 1 1 d .
N4 N 0.6013(3) -0.5366(2) 1.3073(3) 0.0296(10) Uani 1 1 d .
N3 N 0.4024(2) -0.3012(2) 1.1331(3) 0.0294(10) Uani 1 1 d .
N2 N 0.5887(3) -0.5835(2) 0.7764(3) 0.0297(10) Uani 1 1 d .
C21 C 0.3403(3) -0.3062(2) 0.7908(4) 0.0260(11) Uani 1 1 d .
C20 C 0.6395(3) -0.2803(2) 1.1143(4) 0.0274(11) Uani 1 1 d .
N1 N 0.5859(2) -0.3020(2) 1.1715(3) 0.0282(10) Uani 1 1 d .
C19 C 0.4810(3) -0.2225(2) 0.8218(4) 0.0286(11) Uani 1 1 d .
C18 C 0.3490(3) -0.2933(2) 1.0439(4) 0.0262(11) Uani 1 1 d .
C17 C 0.4887(3) -0.2115(3) 1.0691(4) 0.0304(12) Uani 1 1 d .
H17A H 0.4814 -0.1560 1.0767 0.037 Uiso 1 1 calc R
C16 C 0.6501(3) -0.4807(3) 1.2754(4) 0.0291(11) Uani 1 1 d .
C15 C 0.6387(3) -0.5156(3) 0.7989(4) 0.0325(12) Uani 1 1 d .
C14 C 0.4842(3) -0.2816(2) 0.7450(4) 0.0283(11) Uani 1 1 d .
C13 C 0.6138(3) -0.1977(2) 0.9783(4) 0.0298(12) Uani 1 1 d .
H13A H 0.6867 -0.1982 0.9953 0.036 Uiso 1 1 calc R
H13B H 0.5919 -0.1446 0.9691 0.036 Uiso 1 1 calc R
C12 C 0.6289(3) -0.2947(2) 0.8677(4) 0.0265(11) Uani 1 1 d .
C11 C 0.6343(3) -0.3402(3) 1.2564(4) 0.0300(12) Uani 1 1 d .
H11A H 0.7054 -0.3458 1.2623 0.036 Uiso 1 1 calc R
H11B H 0.6287 -0.3076 1.3058 0.036 Uiso 1 1 calc R
C10 C 0.6201(3) -0.3827(3) 0.7419(4) 0.0376(13) Uani 1 1 d .
H10A H 0.6066 -0.3688 0.6786 0.045 Uiso 1 1 calc R
H10B H 0.6926 -0.3835 0.7690 0.045 Uiso 1 1 calc R
C9 C 0.5052(3) -0.4247(3) 1.2955(4) 0.0272(11) Uani 1 1 d .
H9A H 0.5072 -0.3922 1.3479 0.033 Uiso 1 1 calc R
C8 C 0.4847(4) -0.2421(3) 0.6586(4) 0.0413(14) Uani 1 1 d .
H8A H 0.4192 -0.2189 0.6310 0.050 Uiso 1 1 calc R
H8B H 0.4961 -0.2800 0.6165 0.050 Uiso 1 1 calc R
C7 C 0.3548(3) -0.2126(2) 0.9148(4) 0.0296(12) Uani 1 1 d .
H7A H 0.3681 -0.1578 0.9167 0.036 Uiso 1 1 calc R
H7B H 0.2824 -0.2195 0.8990 0.036 Uiso 1 1 calc R
C6 C 0.3554(3) -0.3870(2) 0.6656(4) 0.0291(11) Uani 1 1 d .
H6A H 0.3699 -0.3717 0.6103 0.035 Uiso 1 1 calc R
H6B H 0.2828 -0.3900 0.6524 0.035 Uiso 1 1 calc R
C5 C 0.4947(3) -0.2560(3) 1.1568(4) 0.0312(12) Uani 1 1 d .
H5A H 0.4988 -0.2212 1.2079 0.037 Uiso 1 1 calc R
C4 C 0.3638(3) -0.3427(3) 1.1967(4) 0.0325(12) Uani 1 1 d .
H4A H 0.2921 -0.3507 1.1696 0.039 Uiso 1 1 calc R
H4B H 0.3728 -0.3114 1.2505 0.039 Uiso 1 1 calc R
C3 C 0.5603(4) -0.1218(3) 0.7493(5) 0.0530(17) Uani 1 1 d .
H3A H 0.6238 -0.1225 0.7973 0.064 Uiso 1 1 calc R
H3B H 0.5507 -0.0704 0.7237 0.064 Uiso 1 1 calc R
C2 C 0.4746(4) -0.1400(3) 0.7900(4) 0.0373(13) Uani 1 1 d .
H2A H 0.4789 -0.1059 0.8408 0.045 Uiso 1 1 calc R
H2B H 0.4103 -0.1314 0.7447 0.045 Uiso 1 1 calc R
C1 C 0.4930(3) -0.4884(3) 0.6809(4) 0.0310(12) Uani 1 1 d .
H1A H 0.4952 -0.4800 0.6187 0.037 Uiso 1 1 calc R
N13 N 0.2914(2) -0.4664(2) 0.9260(3) 0.0293(10) Uani 1 1 d .
H13E H 0.2553 -0.5046 0.9390 0.044 Uiso 1 1 calc R
H13F H 0.2763 -0.4612 0.8661 0.044 Uiso 1 1 calc R
H13G H 0.2773 -0.4228 0.9500 0.044 Uiso 1 1 calc R
C03 C 0.3997(3) -0.4839(2) 0.9642(3) 0.0228(10) Uani 1 1 d .
C02 C 0.5726(3) -0.4503(3) 0.9870(5) 0.0391(15) Uani 1 1 d .
H02A H 0.6209 -0.4174 0.9767 0.047 Uiso 1 1 calc R
C01 C 0.4698(3) -0.4331(3) 0.9525(5) 0.0478(17) Uani 1 1 d .
H01A H 0.4493 -0.3871 0.9216 0.057 Uiso 1 1 calc R
O3W O 0.9260(3) -0.55226(19) 1.3127(3) 0.0438(11) Uani 1 1 d .
O2W O 0.8987(3) -0.2468(2) 0.9172(3) 0.0478(11) Uani 1 1 d .
O1W O 0.1716(2) -0.58403(19) 0.9481(4) 0.0558(14) Uani 1 1 d .
C22 C 0.5657(4) -0.1798(3) 0.6745(5) 0.0549(18) Uani 1 1 d .
H22A H 0.5580 -0.1521 0.6182 0.066 Uiso 1 1 calc R
H22B H 0.6315 -0.2040 0.6918 0.066 Uiso 1 1 calc R
O4W O 0.9262(4) -0.4790(4) 0.9214(4) 0.0809(17) Uani 1 1 d .
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'
Cd Cd -0.8075 1.2024 '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
Cl2 Cd1 Cl4 114.35(5) . .
Cl2 Cd1 Cl1 104.75(5) . .
Cl4 Cd1 Cl1 108.11(5) . .
Cl2 Cd1 Cl3 104.78(4) . .
Cl4 Cd1 Cl3 103.38(5) . .
Cl1 Cd1 Cl3 121.88(5) . .
C16 N12 C11 122.2(4) . .
C16 N12 C9 112.4(4) . .
C11 N12 C9 122.4(4) . .
C12 N11 C13 121.7(4) . .
C12 N11 C19 111.2(4) . .
C13 N11 C19 126.7(4) . .
C21 N10 C7 122.5(4) . .
C21 N10 C19 112.6(4) . .
C7 N10 C19 124.9(4) . .
C21 N9 C14 113.4(4) . .
C21 N9 C6 120.7(4) . .
C14 N9 C6 125.5(4) . .
C15 N8 C1 112.9(4) . .
C15 N8 C10 122.2(4) . .
C1 N8 C10 122.8(4) . .
C12 N7 C10 121.9(4) . .
C12 N7 C14 112.6(4) . .
C10 N7 C14 124.8(4) . .
C18 N6 C7 122.1(3) . .
C18 N6 C17 112.1(4) . .
C7 N6 C17 123.5(4) . .
C20 N5 C17 112.0(4) . .
C20 N5 C13 123.4(4) . .
C17 N5 C13 124.7(4) . .
C16 N4 C1 113.6(4) . 3_647
C16 N4 C6 122.9(4) . 3_647
C1 N4 C6 123.2(4) 3_647 3_647
C18 N3 C4 122.3(4) . .
C18 N3 C5 112.1(4) . .
C4 N3 C5 125.2(4) . .
C15 N2 C4 122.7(4) . 3_647
C15 N2 C9 112.7(4) . 3_647
C4 N2 C9 122.6(4) 3_647 3_647
O3 C21 N9 126.6(4) . .
O3 C21 N10 124.7(5) . .
N9 C21 N10 108.7(4) . .
O5 C20 N1 125.8(5) . .
O5 C20 N5 125.6(5) . .
N1 C20 N5 108.5(3) . .
C20 N1 C11 121.0(3) . .
C20 N1 C5 111.4(4) . .
C11 N1 C5 122.9(4) . .
N11 C19 N10 113.1(4) . .
N11 C19 C2 112.8(4) . .
N10 C19 C2 112.2(3) . .
N11 C19 C14 102.9(3) . .
N10 C19 C14 102.3(3) . .
C2 C19 C14 112.7(5) . .
O2 C18 N3 125.6(5) . .
O2 C18 N6 125.8(5) . .
N3 C18 N6 108.6(4) . .
N5 C17 N6 114.3(4) . .
N5 C17 C5 103.9(3) . .
N6 C17 C5 103.0(4) . .
O6 C16 N4 126.9(4) . .
O6 C16 N12 125.4(5) . .
N4 C16 N12 107.7(4) . .
O1 C15 N2 125.2(5) . .
O1 C15 N8 126.8(5) . .
N2 C15 N8 108.0(4) . .
N9 C14 N7 112.9(4) . .
N9 C14 C8 113.0(4) . .
N7 C14 C8 112.8(4) . .
N9 C14 C19 102.9(4) . .
N7 C14 C19 102.2(4) . .
C8 C14 C19 112.2(4) . .
N5 C13 N11 113.3(4) . .
O4 C12 N7 125.2(4) . .
O4 C12 N11 124.2(5) . .
N7 C12 N11 110.6(4) . .
N12 C11 N1 114.5(4) . .
N8 C10 N7 114.2(4) . .
N12 C9 N2 113.9(4) . 3_647
N12 C9 C1 103.5(3) . 3_647
N2 C9 C1 102.9(4) 3_647 3_647
C14 C8 C22 112.2(5) . .
N6 C7 N10 114.1(3) . .
N9 C6 N4 113.1(4) . 3_647
N3 C5 N1 113.8(4) . .
N3 C5 C17 103.6(4) . .
N1 C5 C17 103.3(4) . .
N3 C4 N2 114.1(4) . 3_647
C2 C3 C22 112.7(4) . .
C19 C2 C3 110.5(4) . .
N8 C1 N4 115.1(4) . 3_647
N8 C1 C9 103.1(4) . 3_647
N4 C1 C9 102.4(4) 3_647 3_647
C02 C03 C01 121.4(4) 3_647 .
C02 C03 N13 118.8(4) 3_647 .
C01 C03 N13 119.8(4) . .
C03 C02 C01 118.6(5) 3_647 .
C03 C01 C02 120.0(5) . .
C8 C22 C3 112.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 Cl2 2.4504(13) .
Cd1 Cl4 2.4535(12) .
Cd1 Cl1 2.4555(12) .
Cd1 Cl3 2.4581(14) .
O6 C16 1.226(6) .
O5 C20 1.230(5) .
O4 C12 1.250(5) .
O3 C21 1.222(5) .
O2 C18 1.227(5) .
N12 C16 1.371(5) .
N12 C11 1.440(6) .
N12 C9 1.445(6) .
N11 C12 1.360(6) .
N11 C13 1.446(7) .
N11 C19 1.468(6) .
N10 C21 1.378(6) .
N10 C7 1.443(7) .
N10 C19 1.470(6) .
N9 C21 1.351(6) .
N9 C14 1.462(5) .
N9 C6 1.465(6) .
N8 C15 1.363(6) .
N8 C1 1.438(6) .
N8 C10 1.443(6) .
O1 C15 1.234(6) .
N7 C12 1.335(7) .
N7 C10 1.461(6) .
N7 C14 1.464(5) .
N6 C18 1.369(7) .
N6 C7 1.438(7) .
N6 C17 1.458(6) .
N5 C20 1.378(6) .
N5 C17 1.438(6) .
N5 C13 1.438(7) .
N4 C16 1.359(7) .
N4 C1 1.444(5) 3_647
N4 C6 1.466(5) 3_647
N3 C18 1.362(6) .
N3 C4 1.444(7) .
N3 C5 1.456(5) .
N2 C15 1.361(6) .
N2 C4 1.445(6) 3_647
N2 C9 1.449(6) 3_647
C20 N1 1.366(7) .
N1 C11 1.444(7) .
N1 C5 1.459(5) .
C19 C2 1.509(7) .
C19 C14 1.578(7) .
C17 C5 1.539(8) .
C14 C8 1.501(8) .
C9 N2 1.449(6) 3_647
C9 C1 1.552(7) 3_647
C8 C22 1.529(7) .
C6 N4 1.466(5) 3_647
C4 N2 1.445(6) 3_647
C3 C2 1.536(8) .
C3 C22 1.551(10) .
C1 N4 1.444(5) 3_647
C1 C9 1.552(7) 3_647
N13 C03 1.477(5) .
C03 C02 1.361(7) 3_647
C03 C01 1.367(7) .
C02 C03 1.361(7) 3_647
C02 C01 1.402(6) .
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 0.074 0.642 0.883 25 15 ' '
2 0.426 0.142 0.617 25 15 ' '
3 0.574 0.858 0.383 25 15 ' '
4 0.926 0.358 0.117 25 15 ' '
