Self-assembled calix[6]pyrrole capsules: solid-state encapsulation of different guests in preorganized calix[6]pyrrole capsules
Turner, Boaz; Shterenberg, Alexander; Kapon, Moshe; Botoshansky, Mark; Suwinska, Kinga; Eichen, Yoav; Chemical Communications  (2002) 726–; doi:10.1039/b111281n

data_7114121
_publ_section_title
;
 Self-assembled calix[6]pyrrole capsules: solid-state encapsulation of
 different guests in preorganized calix[6]pyrrole capsules
;
_journal_issue                   7
_journal_name_full               'Chemical Communications'
_journal_page_first              726
_journal_paper_doi               10.1039/b111281n
_journal_year                    2002
_chemical_compound_source        'see text'
_chemical_formula_sum            'C27.67 H28 Cl0.67 N2 O'
_chemical_formula_weight         428.15
_chemical_name_common            TRIMER
_chemical_name_systematic
; 
1,1,3,3,5,5-meso-hexamethyl-2,2,4,4,6,6-meso-hexaphenyl-calix[6]pyrrole 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   23.750(30)
_cell_length_b                   23.750(30)
_cell_length_c                   24.200(30)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      7.6
_cell_measurement_theta_min      1.9
_cell_volume                     11822(3)
_computing_cell_refinement       'Philips PW 1100/20 (Philips,1973)'
_computing_data_collection       'Philips PW 1100/20 (Philips,1973)'
_computing_data_reduction        'PROCN (Philips,1973)'
_computing_molecular_graphics    'ORTEP II (Johnson, 1976), TEXSAN 1.6 MSC)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Philips PW 1100 four-cicle difractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1073
_diffrn_reflns_av_sigmaI/netI    0.1833
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4329
_diffrn_reflns_theta_max         22.04
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        6.5
_diffrn_standards_interval_time  '120 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_meas      1.03
_exptl_crystal_density_method    flotation
_exptl_crystal_description       cube
_exptl_crystal_F_000             4092
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.089
_refine_ls_goodness_of_fit_obs   1.357
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.242
_refine_ls_restrained_S_obs      1.357
_refine_ls_R_factor_all          0.2152
_refine_ls_R_factor_obs          0.0922
_refine_ls_shift/esd_max         -0.648
_refine_ls_shift/esd_mean        0.073
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1197P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2402
_refine_ls_wR_factor_obs         0.1807
_reflns_number_observed          912
_reflns_number_total             2718
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b111281n.txt
_cod_data_source_block           Calix[6]pyrrole.chloroform.water.acetone
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1197P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1197P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        11821.5(257)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7114121