A bowl-shaped organic host using bispyridine ligands: selective encapsulation of carbonyl guests in water.
Yazaki, Kohei; Kishi, Norifumi; Akita, Munetaka; Yoshizawa, Michito; Chemical communications (Cambridge, England) 49 (2013) 1630–1632; doi:10.1039/c3cc38869g

data_7112358
_publ_section_title
;
 A bowl-shaped organic host using bispyridine ligands: selective
 encapsulation of carbonyl guests in water.
;
_journal_issue                   16
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1630
_journal_page_last               1632
_journal_paper_doi               10.1039/c3cc38869g
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C225 H210 I14.45 N8 O23'
_chemical_formula_weight         5227.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.793(2)
_cell_angle_beta                 91.669(2)
_cell_angle_gamma                90.170(2)
_cell_formula_units_Z            2
_cell_length_a                   23.135(3)
_cell_length_b                   23.325(3)
_cell_length_c                   23.341(3)
_cell_measurement_reflns_used    8030
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.56
_cell_measurement_theta_min      2.17
_cell_volume                     12277(3)
_computing_cell_refinement       'Bruker APEX2 (Bruker AXS, 2010)'
_computing_data_collection       'Bruker APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'Bruker SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'Brukre SHELXTL (Bruker AXS,2008)'
_computing_publication_material  'Bruker XCIF (Bruker AXS, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.1066
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            58449
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.879
_exptl_absorpt_correction_T_max  0.8344
_exptl_absorpt_correction_T_min  0.7051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008) SADABS. University of G\"ottingen, Germany.
;
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5132
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.01
_refine_diff_density_max         5.669
_refine_diff_density_min         -2.438
_refine_diff_density_rms         0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.319
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2503
_refine_ls_number_reflns         42423
_refine_ls_number_restraints     633
_refine_ls_restrained_S_all      1.316
_refine_ls_R_factor_all          0.1711
_refine_ls_R_factor_gt           0.1302
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3669
_refine_ls_wR_factor_ref         0.3907
_reflns_number_gt                25261
_reflns_number_total             42423
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7108868
_cod_data_source_file            c3cc38869g.txt
_cod_data_source_block           KY84
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7112358