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_7154208
_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         'C112 H96 N8 O8, (C H3 N O)'
_chemical_formula_sum            'C113 H99 N9 O10'
_chemical_formula_weight         1743.01
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           126
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      126
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-09-18T10:14:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.221(3)
_cell_length_b                   19.221(3)
_cell_length_c                   26.996(4)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      2.49
_cell_volume                     9974(3)
_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 0.882
_diffrn_measured_fraction_theta_max 0.997
_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  0.0359
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            81727
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.154
_diffrn_reflns_theta_min         2.119
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       block
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0984
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1467P)^2^+15.4790P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2778
_refine_ls_wR_factor_ref         0.2863
_reflns_number_gt                3440
_reflns_number_total             3995
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ob02251c2.cif
_cod_data_source_block           cavitand
_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_sg_symbol_H-M      'P 4/n n c'
_cod_database_code               7154208
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.989