Interpenetrated nano-capsule networks based on the alkali metal assisted assembly of p-carboxylatocalix[4]arene-O-methyl ether.
Dalgarno, Scott J; Claudio-Bosque, Karla M; Warren, John E; Glass, Timothy E; Atwood, Jerry L; Chemical communications (Cambridge, England)  (2008) 1410–1412; doi:10.1039/b716777f

data_7102975
_publ_section_title
;
 Interpenetrated nano-capsule networks based on the alkali metal
 assisted assembly of p-carboxylatocalix[4]arene-O-methyl ether.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1410
_journal_page_last               1412
_journal_paper_doi               10.1039/b716777f
_journal_year                    2008
_chemical_formula_sum            'C72 H107 O44 Rb5'
_chemical_formula_weight         2103.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           161
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   28.0956(3)
_cell_length_b                   28.0956(3)
_cell_length_c                   64.0922(12)
_cell_measurement_temperature    296(2)
_cell_volume                     43813.9(11)
_computing_cell_refinement       'APEXII (Bruker, 2004)'
_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_data_reduction        'SAINT v7.34a (Bruker, 2004)'
_computing_molecular_graphics    'X-SEED v2.00 (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'APEXII CCD camera on D8 diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega rotation'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.67100
_diffrn_reflns_av_R_equivalents  0.1047
_diffrn_reflns_av_sigmaI/netI    0.0879
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       80
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            92284
_diffrn_reflns_theta_full        24.80
_diffrn_reflns_theta_max         24.80
_diffrn_reflns_theta_min         0.99
_diffrn_source                   synchrotron
_diffrn_source_type              'Station 9.8, SRS, Daresbury'
_exptl_absorpt_coefficient_mu    2.581
_exptl_absorpt_correction_T_max  0.9266
_exptl_absorpt_correction_T_min  0.6766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2004/1 (Bruker-Nonius, 2004)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             19368
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.237
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.229
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.132(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         16420
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      2.073
_refine_ls_R_factor_all          0.1456
_refine_ls_R_factor_gt           0.1202
_refine_ls_shift/su_max          0.250
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3086
_refine_ls_wR_factor_ref         0.3280
_reflns_number_gt                12444
_reflns_number_total             16420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716777f.txt
_cod_data_source_block           RbCO2Me
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      R3c
_cod_database_code               7102975