#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:02:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180328 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/42/7154209.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_7154209
loop_
_publ_author_name
'Kobayashi, Mutsumi'
'Takatsuka, Mei'
'Sekiya, Ryo'
'Haino, Takeharu'
_publ_section_title
;
 Molecular recognition of upper rim functionalized cavitand and its unique
 dimeric capsule in the solid state.
;
_journal_issue                   6
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1647
_journal_page_last               1653
_journal_paper_doi               10.1039/c4ob02251c
_journal_volume                  13
_journal_year                    2015
_chemical_formula_moiety         'C48 H52 I4 O8'
_chemical_formula_sum            'C48 H52 I4 O8'
_chemical_formula_weight         1264.5
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_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_date             2014-09-18T10:27:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 123.395(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.752(6)
_cell_length_b                   14.426(3)
_cell_length_c                   19.859(5)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.99
_cell_measurement_theta_min      2.38
_cell_volume                     6160(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Bluker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17086
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.992
_diffrn_reflns_theta_min         1.7
_exptl_absorpt_coefficient_mu    2.063
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.738
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         7751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0544
_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)+(0.0625P)²+65.2260P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1521
_reflns_number_gt                6324
_reflns_number_total             7751
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ob02251c2.cif
_cod_data_source_block           iodocavitand
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/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.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7154208--7154209.cif.
;
_cod_original_cell_volume        6159(2)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7154209
#BEGIN Tags that were not found in dictionaries:
_shelx_estimated_absorpt_t_min   0.627
_shelx_estimated_absorpt_t_max   0.886
#END Tags that were not found in dictionaries
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C26 C 0.6103(5) 0.1577(5) 0.6776(5) 0.063(2) Uani 1 1 d . . .
H26A H 0.5666 0.1537 0.6327 0.094 Uiso 1 1 calc R U .
H26B H 0.6244 0.0968 0.7033 0.094 Uiso 1 1 calc R U .
H26C H 0.6356 0.1774 0.6573 0.094 Uiso 1 1 calc R U .
I1 I 0.32580(2) 0.5 0.36893(3) 0.02667(13) Uani 1 2 d S T P
I2 I 0.31030(2) 0.14741(3) 0.59689(2) 0.03144(11) Uani 1 1 d . . .
I3 I 0.28523(3) 0.5 0.83286(4) 0.03926(15) Uani 1 2 d S T P
O3 O 0.38211(16) 0.2174(2) 0.7788(2) 0.0228(7) Uani 1 1 d . . .
O2 O 0.41217(17) 0.3341(2) 0.47771(19) 0.0216(7) Uani 1 1 d . . .
O4 O 0.37321(17) 0.3337(2) 0.8549(2) 0.0223(7) Uani 1 1 d . . .
C9 C 0.5175(3) 0.5 0.6356(4) 0.0174(12) Uani 1 2 d S T P
H9 H 0.554 0.5 0.6887 0.021 Uiso 1 2 calc R U P
C10 C 0.4374(2) 0.4161(3) 0.5208(3) 0.0194(9) Uani 1 1 d . . .
C2 C 0.4150(2) 0.2455(3) 0.7457(3) 0.0194(9) Uani 1 1 d . . .
O1 O 0.40619(17) 0.2160(2) 0.5560(2) 0.0240(7) Uani 1 1 d . . .
C13 C 0.3727(3) 0.5 0.8519(4) 0.0198(12) Uani 1 2 d S T P
C4 C 0.5031(2) 0.3187(3) 0.7578(3) 0.0186(8) Uani 1 1 d . . .
H4 H 0.5403 0.3539 0.7885 0.022 Uiso 1 1 calc R U .
C6 C 0.4275(2) 0.2453(3) 0.6337(3) 0.0222(9) Uani 1 1 d . . .
C18 C 0.4930(2) 0.3224(3) 0.8789(3) 0.0180(8) Uani 1 1 d . . .
H18 H 0.4765 0.2754 0.8996 0.022 Uiso 1 1 calc R U .
C14 C 0.4027(2) 0.4168(3) 0.8588(3) 0.0183(8) Uani 1 1 d . . .
C5 C 0.4829(2) 0.2936(3) 0.6789(3) 0.0188(9) Uani 1 1 d . . .
C19 C 0.5891(2) 0.3210(4) 0.7004(3) 0.0231(9) Uani 1 1 d . . .
H19A H 0.6088 0.3421 0.6721 0.028 Uiso 1 1 calc R U .
H19B H 0.6002 0.3662 0.7439 0.028 Uiso 1 1 calc R U .
C16 C 0.4915(3) 0.5 0.8815(4) 0.0179(12) Uani 1 2 d S T P
H16 H 0.532 0.5 0.8913 0.021 Uiso 1 2 calc R U P
C22 C 0.5643(2) 0.3231(3) 0.9370(3) 0.0221(9) Uani 1 1 d . . .
H22A H 0.5815 0.3685 0.9169 0.027 Uiso 1 1 calc R U .
H22B H 0.5748 0.3451 0.9904 0.027 Uiso 1 1 calc R U .
C8 C 0.4917(2) 0.4150(3) 0.5981(3) 0.0171(8) Uani 1 1 d . . .
C7 C 0.5180(2) 0.3230(3) 0.6401(3) 0.0193(9) Uani 1 1 d . . .
H7 H 0.5079 0.2765 0.5972 0.023 Uiso 1 1 calc R U .
C20 C 0.6167(3) 0.2276(4) 0.7389(3) 0.0309(11) Uani 1 1 d . . .
H20 H 0.5935 0.2033 0.7623 0.037 Uiso 1 1 calc R U .
C15 C 0.4629(2) 0.4151(3) 0.8746(3) 0.0194(9) Uani 1 1 d . . .
C17 C 0.3427(2) 0.2841(3) 0.7810(3) 0.0230(9) Uani 1 1 d . . .
H17A H 0.3057 0.2524 0.7735 0.028 Uiso 1 1 calc R U .
H17B H 0.3282 0.3282 0.7359 0.028 Uiso 1 1 calc R U .
C3 C 0.4710(2) 0.2942(3) 0.7929(3) 0.0179(8) Uani 1 1 d . . .
C1 C 0.3930(2) 0.2208(3) 0.6667(3) 0.0226(9) Uani 1 1 d . . .
C23 C 0.5961(3) 0.2302(4) 0.9483(3) 0.0311(11) Uani 1 1 d . . .
H23 H 0.5859 0.2092 0.8943 0.037 Uiso 1 1 calc R U .
C12 C 0.3726(3) 0.2827(4) 0.4931(3) 0.0270(10) Uani 1 1 d . . .
H12A H 0.3407 0.2504 0.4431 0.032 Uiso 1 1 calc R U .
H12B H 0.351 0.326 0.5084 0.032 Uiso 1 1 calc R U .
C11 C 0.4098(3) 0.5 0.4825(4) 0.0212(13) Uani 1 2 d S T P
C24 C 0.5731(3) 0.1560(4) 0.9810(5) 0.0460(16) Uani 1 1 d . . .
H24A H 0.5825 0.1751 1.0339 0.069 Uiso 1 1 calc R U .
H24B H 0.5941 0.0971 0.9862 0.069 Uiso 1 1 calc R U .
H24C H 0.5281 0.1481 0.9437 0.069 Uiso 1 1 calc R U .
C21 C 0.6844(4) 0.2390(6) 0.8071(5) 0.064(2) Uani 1 1 d . . .
H21A H 0.7014 0.1788 0.8327 0.096 Uiso 1 1 calc R U .
H21B H 0.6874 0.2825 0.8471 0.096 Uiso 1 1 calc R U .
H21C H 0.708 0.2633 0.7856 0.096 Uiso 1 1 calc R U .
C25 C 0.6661(3) 0.2408(5) 1.0031(4) 0.0481(16) Uani 1 1 d . . .
H25A H 0.6772 0.2622 1.0564 0.072 Uiso 1 1 calc R U .
H25B H 0.6803 0.2861 0.9799 0.072 Uiso 1 1 calc R U .
H25C H 0.686 0.1808 1.0086 0.072 Uiso 1 1 calc R 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
Cl Cl 0.1484 0.1585 '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
C2 O3 C17 116.8(4) . .
C10 O2 C12 117.2(3) . .
C14 O4 C17 117.7(3) . .
C8 C9 C8 122.5(6) 6_565 .
O2 C10 C8 120.8(4) . .
O2 C10 C11 118.4(4) . .
C8 C10 C11 120.6(4) . .
O3 C2 C1 119.0(4) . .
O3 C2 C3 120.0(4) . .
C1 C2 C3 120.9(4) . .
C6 O1 C12 116.4(4) . .
C14 C13 C14 119.1(6) . 6_565
C14 C13 I3 120.5(3) . .
C14 C13 I3 120.5(3) 6_565 .
C3 C4 C5 122.6(4) . .
C5 C6 O1 120.5(4) . .
C5 C6 C1 121.0(4) . .
O1 C6 C1 118.4(4) . .
C15 C18 C3 107.8(4) . .
C15 C18 C22 113.3(4) . .
C3 C18 C22 113.3(4) . .
C13 C14 O4 118.6(4) . .
C13 C14 C15 121.4(4) . .
O4 C14 C15 119.9(4) . .
C6 C5 C4 118.1(4) . .
C6 C5 C7 119.8(4) . .
C4 C5 C7 122.1(4) . .
C20 C19 C7 115.8(4) . .
C15 C16 C15 122.6(6) . 6_565
C23 C22 C18 115.3(4) . .
C10 C8 C9 118.1(4) . .
C10 C8 C7 119.4(4) . .
C9 C8 C7 122.4(4) . .
C8 C7 C5 108.0(4) . .
C8 C7 C19 115.2(4) . .
C5 C7 C19 112.4(4) . .
C21 C20 C26 110.7(6) . .
C21 C20 C19 110.0(5) . .
C26 C20 C19 111.8(5) . .
C16 C15 C14 117.7(4) . .
C16 C15 C18 122.7(4) . .
C14 C15 C18 119.5(4) . .
O3 C17 O4 112.1(4) . .
C4 C3 C2 117.9(4) . .
C4 C3 C18 122.5(4) . .
C2 C3 C18 119.5(4) . .
C2 C1 C6 119.5(4) . .
C2 C1 I2 120.9(3) . .
C6 C1 I2 119.7(3) . .
C25 C23 C22 110.4(5) . .
C25 C23 C24 110.5(5) . .
C22 C23 C24 112.1(4) . .
O2 C12 O1 112.2(4) . .
C10 C11 C10 120.0(6) 6_565 .
C10 C11 I1 120.0(3) 6_565 .
C10 C11 I1 120.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C26 C20 1.518(8) .
I1 C11 2.097(7) .
I2 C1 2.081(5) .
I3 C13 2.070(6) .
O3 C2 1.387(5) .
O3 C17 1.417(6) .
O2 C10 1.394(5) .
O2 C12 1.422(6) .
O4 C14 1.398(5) .
O4 C17 1.419(6) .
C9 C8 1.399(5) 6_565
C9 C8 1.399(5) .
C10 C8 1.396(6) .
C10 C11 1.397(6) .
C2 C1 1.390(6) .
C2 C3 1.403(7) .
O1 C6 1.389(5) .
O1 C12 1.431(6) .
C13 C14 1.393(5) .
C13 C14 1.393(5) 6_565
C4 C3 1.390(6) .
C4 C5 1.399(6) .
C6 C5 1.385(7) .
C6 C1 1.406(6) .
C18 C15 1.525(6) .
C18 C3 1.529(6) .
C18 C22 1.539(7) .
C14 C15 1.402(6) .
C5 C7 1.535(6) .
C19 C20 1.520(7) .
C19 C7 1.540(7) .
C16 C15 1.396(6) .
C16 C15 1.396(6) 6_565
C22 C23 1.523(7) .
C8 C7 1.515(6) .
C20 C21 1.516(10) .
C23 C25 1.515(9) .
C23 C24 1.530(9) .
C11 C10 1.397(6) 6_565
