Molecular recognition of upper rim functionalized cavitand and its unique dimeric capsule in the solid state.
Kobayashi, Mutsumi; Takatsuka, Mei; Sekiya, Ryo; Haino, Takeharu; Organic & biomolecular chemistry 13 (2015) 1647–1653; doi:10.1039/c4ob02251c

data_7154209
_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 &amp; 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
_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       '\f and \w 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/[\s^2^(Fo^2^)+(0.0625P)^2^+65.2260P]
 where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_shelx_estimated_absorpt_t_min   0.627
_shelx_estimated_absorpt_t_max   0.886