#------------------------------------------------------------------------------
#$Date: 2019-11-17 06:46:55 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228495 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/17/7121725.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_7121725
loop_
_publ_author_name
'Kosiorek, Sandra'
'Butkiewicz, Helena'
'Danylyuk, Oksana'
'Sashuk, Volodymyr'
_publ_section_title
;
 Pillar[6]pyridinium: a hexagonally shaped molecular box that selectively
 recognizes multicharged anionic species.
;
_journal_issue                   49
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6316
_journal_page_last               6319
_journal_paper_doi               10.1039/c8cc03353f
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C36 H36 Cl6 N6 O10'
_chemical_formula_weight         925.41
_chemical_name_common
'pillar[6]pyridinium hexachloride salt hydrate'
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-04-13 deposited with the CCDC.
2018-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   22.3483(4)
_cell_length_b                   22.3483(4)
_cell_length_c                   8.00310(10)
_cell_measurement_reflns_used    11730
_cell_measurement_temperature    100.1(1)
_cell_measurement_theta_max      71.849
_cell_measurement_theta_min      3.952
_cell_volume                     3461.61(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.29
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15744
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.920
_diffrn_reflns_theta_min         5.983
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.881
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       'hollow prism'
_exptl_crystal_F_000             1428
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1507
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0596P)²+11.1606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1096
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1499
_reflns_number_total             1507
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc03353f2.cif
_cod_data_source_block           exp_5151
_cod_depositor_comments          'Adding full bibliography for 7121725.cif.'
_cod_original_cell_volume        3461.61(13)
_cod_database_code               7121725
_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.
;
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
C5 C 0.2509(12) 0.0646(10) 0.0235(14) 0.018(2) Uani 0.25 1 d . U P A 1
C2 C 0.1866(8) -0.0642(9) 0.0205(14) 0.0152(19) Uani 0.25 1 d . U P A 1
C1 C 0.1565(9) -0.0829(11) -0.134(3) 0.020(2) Uani 0.5 1 d . U P A 1
H1 H 0.1780 -0.0547 -0.2291 0.024 Uiso 0.5 1 calc R U P A 1
C4 C 0.1532(6) -0.1090(7) 0.1560(18) 0.0185(18) Uani 0.5 1 d . U P A 1
H4 H 0.1731 -0.0970 0.2643 0.022 Uiso 0.5 1 calc R U P A 1
C7 C 0.2551(2) 0.0006(2) 0.0475(7) 0.0176(8) Uani 0.5 1 d . U P A 1
H7A H 0.2715 0.0002 0.1623 0.021 Uiso 0.5 1 calc R U P A 1
H7B H 0.2894 0.0010 -0.0316 0.021 Uiso 0.5 1 calc R U P A 1
C6 C 0.2380(14) 0.0957(9) 0.149(3) 0.022(2) Uani 0.5 1 d . U P A 1
H6 H 0.2271 0.0737 0.2549 0.026 Uiso 0.5 1 calc R U P A 1
C3 C 0.2623(9) 0.0923(6) -0.1333(17) 0.0169(17) Uani 0.5 1 d . U P A 1
H3 H 0.2700 0.0699 -0.2247 0.020 Uiso 0.5 1 calc R U P A 1
N2 N 0.1866(8) -0.0642(9) 0.0205(14) 0.0152(19) Uani 0.25 1 d . . P B 2
N5 N 0.2509(12) 0.0646(10) 0.0235(14) 0.018(2) Uani 0.25 1 d . . P C 2
C5A C 0.2507(11) 0.0646(9) -0.0197(14) 0.0153(19) Uani 0.25 1 d . U P D 3
C2A C 0.1856(9) -0.0654(9) -0.0242(13) 0.015(2) Uani 0.25 1 d . U P D 3
C1A C 0.1429(9) -0.0951(11) -0.152(2) 0.020(2) Uani 0.5 1 d . U P D 3
H1A H 0.1549 -0.0726 -0.2578 0.024 Uiso 0.5 1 calc R U P D 3
C4A C 0.1698(6) -0.0931(7) 0.1328(17) 0.0164(17) Uani 0.5 1 d . U P D 3
H4A H 0.2001 -0.0708 0.2241 0.020 Uiso 0.5 1 calc R U P D 3
C7A C 0.2545(2) -0.0007(2) -0.0477(7) 0.0168(8) Uani 0.5 1 d . U P D 3
H7A1 H 0.2713 -0.0001 -0.1624 0.020 Uiso 0.5 1 calc R U P D 3
H7A2 H 0.2882 -0.0013 0.0314 0.020 Uiso 0.5 1 calc R U P D 3
C6A C 0.2391(13) 0.0823(9) 0.139(3) 0.0184(18) Uani 0.5 1 d . U P D 3
H6A H 0.2323 0.0538 0.2331 0.022 Uiso 0.5 1 calc R U P D 3
C3A C 0.2629(8) 0.1095(6) -0.1546(16) 0.0167(18) Uani 0.5 1 d . U P D 3
H3A H 0.2712 0.0975 -0.2626 0.020 Uiso 0.5 1 calc R U P D 3
N5A N 0.2507(11) 0.0646(9) -0.0197(14) 0.0153(19) Uani 0.25 1 d . . P E 4
N2A N 0.1856(9) -0.0654(9) -0.0242(13) 0.015(2) Uani 0.25 1 d . . P F 4
O1W O 0.3225(3) 0.5503(2) 0.2360(7) 0.0620(12) Uani 0.5 1 d . . P G 1
O1WA O 0.3442(3) 0.5612(3) 0.0971(7) 0.0620(12) Uani 0.5 1 d . . P H 2
O2W O 0.3080(11) 0.5738(7) 0.5794(19) 0.118(8) Uani 0.3333 1 d . . P I 1
O2WA O 0.2661(8) 0.5742(7) 0.5790(19) 0.116(7) Uani 0.3333 1 d . . P J 2
Cl1 Cl 0.33327(2) 0.41816(2) 0.16667(5) 0.01868(19) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C6 C5 C3 119.7(18) . .
C6 C5 C7 122.5(12) . .
C3 C5 C7 117.8(11) . .
C1 C2 C4 118.2(14) . .
C1 C2 C7 122.1(11) . .
C4 C2 C7 119.7(8) . .
C6 C1 C2 118.5(19) 11 .
C3 C4 C2 120.8(13) 11 .
C5 C7 C2 112.4(12) . .
C5 C6 C1 124(2) . 12
C5 C3 C4 118.6(15) . 12
C6A C5A C3A 119.7(16) . .
C6A C5A C7A 121.0(12) . .
C3A C5A C7A 119.2(9) . .
C1A C2A C4A 121.6(15) . .
C1A C2A C7A 121.1(10) . .
C4A C2A C7A 117.2(9) . .
C2A C1A C6A 123(2) . 11
C3A C4A C2A 118.1(13) 11 .
C2A C7A C5A 112.5(11) . .
C1A C6A C5A 117(2) 12 .
C4A C3A C5A 120.9(13) 12 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C5 C6 1.331(14) .
C5 C3 1.365(10) .
C5 C7 1.493(18) .
C2 C1 1.371(12) .
C2 C4 1.410(12) .
C2 C7 1.506(15) .
C1 C6 1.348(17) 11
C4 C3 1.374(12) 11
C6 C1 1.348(17) 12
C3 C4 1.374(12) 12
C5A C6A 1.391(15) .
C5A C3A 1.404(12) .
C5A C7A 1.520(17) .
C2A C1A 1.330(11) .
C2A C4A 1.367(10) .
C2A C7A 1.506(15) .
C1A C6A 1.371(17) 11
C4A C3A 1.360(11) 11
C6A C1A 1.371(17) 12
C3A C4A 1.360(11) 12
