#------------------------------------------------------------------------------
#$Date: 2019-11-23 11:40:59 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233135 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/55/7235562.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_7235562
loop_
_publ_author_name
'Lin, Rui-Lian'
'Sun, Wen-Qi'
'Yao, Wen-Rui'
'Zhu, Jing'
'Liu, Jing-Xin'
_publ_section_title
;
 Anion concentration control in the self-assembly of symmetrical
 α,α′,δ,δ′-tetramethyl-cucurbit[6]uril-based tubular
 architectures
;
_journal_issue                   35
_journal_name_full               'RSC Advances'
_journal_page_first              18323
_journal_paper_doi               10.1039/c4ra01671h
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C40 H60 Cl4 Cu2 N24 O26'
_chemical_formula_weight         1562.02
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 117.31(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.32(2)
_cell_length_b                   10.325(9)
_cell_length_c                   16.528(14)
_cell_measurement_temperature    173(2)
_cell_volume                     3536(5)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and 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  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7627
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.8841
_exptl_absorpt_correction_T_min  0.7628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.987
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.126
_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     214
_refine_ls_number_reflns         3204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0863
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2419
_refine_ls_wR_factor_ref         0.2606
_reflns_number_gt                2120
_reflns_number_total             3204
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra01671h1.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7235562
_details_about_the_squeezed_material
;
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  0.000 -0.003  0.000       158        58 ' '
   2  0.834 -0.035  0.500       930       309 ' '
   3  0.500  0.494  0.000       158        58 ' '
_platon_squeeze_details               '10 disordered waters were removed from the formula unit by the SQUEEZE process'
;
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.48408(3) 0.0000 0.21502(5) 0.0510(2) Uani 1 2 d S
O1W O 0.4253(2) 0.0000 0.0826(3) 0.0614(12) Uani 1 2 d S
O2W O 0.55939(18) 0.0000 0.1863(3) 0.0817(12) Uani 1 2 d S
Cl1 Cl 0.40006(7) 0.0000 0.25147(12) 0.0679(4) Uani 1 2 d S
Cl2 Cl 0.5495(3) 0.0000 0.3521(3) 0.192(2) Uani 1 2 d S
O1 O 0.34217(13) 0.2031(2) -0.00452(18) 0.0552(8) Uani 1 1 d .
O2 O 0.36464(11) 0.2073(2) -0.19937(17) 0.0510(6) Uani 1 1 d .
O3 O 0.48390(11) 0.2201(2) 0.19115(18) 0.0477(6) Uani 1 1 d .
N1 N 0.29893(13) 0.3823(2) -0.21942(19) 0.0403(7) Uani 1 1 d .
N2 N 0.28468(14) 0.3813(2) -0.0827(2) 0.0412(7) Uani 1 1 d .
N3 N 0.53614(13) 0.3827(2) 0.29304(18) 0.0362(7) Uani 1 1 d .
N4 N 0.63899(12) 0.3824(2) 0.28758(19) 0.0371(7) Uani 1 1 d .
N5 N 0.33087(13) 0.3830(2) 0.06922(19) 0.0389(7) Uani 1 1 d .
N6 N 0.42725(13) 0.3838(2) 0.21743(18) 0.0369(7) Uani 1 1 d .
C1 C 0.26307(15) 0.3320(3) -0.1730(2) 0.0401(8) Uani 1 1 d .
H1A H 0.2663 0.2392 -0.1706 0.048 Uiso 1 1 d R
H1B H 0.2184 0.3541 -0.2088 0.048 Uiso 1 1 d R
C2 C 0.29326(19) 0.5000 0.0437(3) 0.0330(11) Uani 1 2 d S
H2A H 0.2615 0.5000 0.0654 0.040 Uiso 1 2 d SR
C3 C 0.2799(2) 0.5000 -0.2725(3) 0.0347(11) Uani 1 2 d S
H3A H 0.2348 0.5000 -0.3150 0.042 Uiso 1 2 d SR
C4 C 0.2608(2) 0.5000 -0.0612(3) 0.0385(11) Uani 1 2 d S
H4A H 0.2146 0.5000 -0.0868 0.046 Uiso 1 2 d SR
C5 C 0.36399(16) 0.3330(3) 0.1627(2) 0.0419(9) Uani 1 1 d .
H5A H 0.3669 0.2405 0.1600 0.050 Uiso 1 1 d R
H5B H 0.3379 0.3522 0.1923 0.050 Uiso 1 1 d R
C6 C 0.5206(2) 0.5000 0.3294(3) 0.0378(11) Uani 1 2 d S
C7 C 0.60201(16) 0.3301(3) 0.3295(2) 0.0394(9) Uani 1 1 d .
H7A H 0.5997 0.2376 0.3226 0.047 Uiso 1 1 d R
H7B H 0.6243 0.3491 0.3935 0.047 Uiso 1 1 d R
C8 C 0.4436(2) 0.5000 0.2750(3) 0.0353(10) Uani 1 2 d S
C9 C 0.34367(15) 0.3136(3) -0.2323(2) 0.0399(9) Uani 1 1 d .
C10 C 0.3233(2) 0.5000 -0.3202(3) 0.0330(11) Uani 1 2 d S
H10A H 0.2991 0.5000 -0.3854 0.040 Uiso 1 2 d SR
C11 C 0.32238(15) 0.3136(3) -0.0047(3) 0.0449(9) Uani 1 1 d .
C12 C 0.48377(14) 0.3203(3) 0.2315(2) 0.0360(8) Uani 1 1 d .
C13 C 0.4092(2) 0.5000 0.3349(3) 0.0535(14) Uani 1 2 d S
H13A H 0.3634 0.5000 0.2966 0.080 Uiso 1 2 d SR
H13B H 0.4212 0.4241 0.3726 0.080 Uiso 0.50 1 d PR
C14 C 0.5492(3) 0.5000 0.4315(4) 0.0592(17) Uani 1 2 d S
H14A H 0.5953 0.5000 0.4558 0.089 Uiso 1 2 d SR
H14B H 0.5359 0.5759 0.4520 0.089 Uiso 0.50 1 d PR
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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
O1W Cu1 O2W 88.6(2) . .
O1W Cu1 Cl2 177.1(2) . .
O2W Cu1 Cl2 88.5(2) . .
O1W Cu1 Cl1 92.81(16) . .
O2W Cu1 Cl1 178.61(14) . .
Cl2 Cu1 Cl1 90.13(18) . .
O1W Cu1 O3 82.23(7) . 6
O2W Cu1 O3 83.87(7) . 6
Cl2 Cu1 O3 97.45(7) . 6
Cl1 Cu1 O3 96.31(7) . 6
O1W Cu1 O3 82.23(7) . .
O2W Cu1 O3 83.87(7) . .
Cl2 Cu1 O3 97.45(7) . .
Cl1 Cu1 O3 96.31(7) . .
O3 Cu1 O3 160.40(14) 6 .
C12 O3 Cu1 137.3(2) . .
C9 N1 C3 112.9(3) . .
C9 N1 C1 124.2(3) . .
C3 N1 C1 121.7(3) . .
C11 N2 C1 124.5(3) . .
C11 N2 C4 110.5(3) . .
C1 N2 C4 124.2(3) . .
C12 N3 C6 113.4(3) . .
C12 N3 C7 123.3(3) . .
C6 N3 C7 122.9(3) . .
C9 N4 C7 123.9(3) 2_655 .
C9 N4 C10 111.7(3) 2_655 5_665
C7 N4 C10 122.2(3) . 5_665
C11 N5 C2 111.4(3) . .
C11 N5 C5 123.6(3) . .
C2 N5 C5 124.1(3) . .
C12 N6 C5 123.7(3) . .
C12 N6 C8 109.4(3) . .
C5 N6 C8 126.5(3) . .
N2 C1 N1 114.0(3) . .
N2 C1 H1A 109.2 . .
N1 C1 H1A 108.7 . .
N2 C1 H1B 108.7 . .
N1 C1 H1B 108.1 . .
H1A C1 H1B 107.8 . .
N5 C2 N5 114.3(3) 6_565 .
N5 C2 C4 104.4(3) 6_565 .
N5 C2 C4 104.4(3) . .
N5 C2 H2A 111.2 6_565 .
N5 C2 H2A 111.2 . .
C4 C2 H2A 110.9 . .
N1 C3 N1 114.6(4) 6_565 .
N1 C3 C10 102.7(3) 6_565 .
N1 C3 C10 102.7(3) . .
N1 C3 H3A 111.9 6_565 .
N1 C3 H3A 111.9 . .
C10 C3 H3A 112.4 . .
N2 C4 N2 114.7(4) 6_565 .
N2 C4 C2 103.3(2) 6_565 .
N2 C4 C2 103.3(2) . .
N2 C4 H4A 111.7 6_565 .
N2 C4 H4A 111.7 . .
C2 C4 H4A 111.6 . .
N6 C5 N5 115.4(3) . .
N6 C5 H5A 108.7 . .
N5 C5 H5A 108.4 . .
N6 C5 H5B 108.2 . .
N5 C5 H5B 108.3 . .
H5A C5 H5B 107.6 . .
N3 C6 N3 111.1(4) . 6_565
N3 C6 C14 113.2(2) . .
N3 C6 C14 113.2(2) 6_565 .
N3 C6 C8 101.2(2) . .
N3 C6 C8 101.2(2) 6_565 .
C14 C6 C8 115.8(4) . .
N4 C7 N3 114.1(3) . .
N4 C7 H7A 109.3 . .
N3 C7 H7A 109.0 . .
N4 C7 H7B 108.3 . .
N3 C7 H7B 108.1 . .
H7A C7 H7B 107.9 . .
N6 C8 N6 109.5(4) . 6_565
N6 C8 C13 111.2(3) . .
N6 C8 C13 111.2(3) 6_565 .
N6 C8 C6 104.7(3) . .
N6 C8 C6 104.7(3) 6_565 .
C13 C8 C6 115.1(4) . .
O2 C9 N4 126.0(3) . 2_655
O2 C9 N1 125.3(4) . .
N4 C9 N1 108.7(3) 2_655 .
N4 C10 N4 113.6(3) 5_665 2_655
N4 C10 C3 103.8(3) 5_665 .
N4 C10 C3 103.8(3) 2_655 .
N4 C10 H10A 111.1 5_665 .
N4 C10 H10A 111.1 2_655 .
C3 C10 H10A 112.9 . .
O1 C11 N5 126.2(3) . .
O1 C11 N2 123.5(3) . .
N5 C11 N2 110.2(3) . .
O3 C12 N3 125.9(3) . .
O3 C12 N6 122.9(3) . .
N3 C12 N6 111.3(3) . .
C8 C13 H13A 109.2 . .
C8 C13 H13B 109.6 . .
H13A C13 H13B 109.5 . .
C6 C14 H14A 107.7 . .
C6 C14 H14B 110.3 . .
H14A C14 H14B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1W 1.979(4) .
Cu1 O2W 2.019(5) .
Cu1 Cl2 2.072(4) .
Cu1 Cl1 2.299(2) .
Cu1 O3 2.306(3) 6
Cu1 O3 2.306(3) .
O1 C11 1.230(4) .
O2 C9 1.224(4) .
O3 C12 1.232(4) .
N1 C9 1.357(5) .
N1 C3 1.444(4) .
N1 C1 1.465(5) .
N2 C11 1.373(4) .
N2 C1 1.432(5) .
N2 C4 1.456(4) .
N3 C12 1.342(4) .
N3 C6 1.469(4) .
N3 C7 1.472(4) .
N4 C9 1.357(5) 2_655
N4 C7 1.437(5) .
N4 C10 1.450(3) 5_665
N5 C11 1.350(5) .
N5 C2 1.438(4) .
N5 C5 1.468(4) .
N6 C12 1.393(4) .
N6 C5 1.430(4) .
N6 C8 1.469(4) .
C1 H1A 0.9599 .
C1 H1B 0.9600 .
C2 N5 1.438(4) 6_565
C2 C4 1.541(7) .
C2 H2A 0.9602 .
C3 N1 1.444(4) 6_565
C3 C10 1.541(7) .
C3 H3A 0.9600 .
C4 N2 1.456(4) 6_565
C4 H4A 0.9599 .
C5 H5A 0.9600 .
C5 H5B 0.9602 .
C6 N3 1.469(4) 6_565
C6 C14 1.504(7) .
C6 C8 1.598(6) .
C7 H7A 0.9601 .
C7 H7B 0.9600 .
C8 N6 1.469(4) 6_565
C8 C13 1.533(7) .
C9 N4 1.357(5) 2_655
C10 N4 1.450(3) 5_665
C10 N4 1.450(3) 2_655
C10 H10A 0.9600 .
C13 H13A 0.9599 .
C13 H13B 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
