Guest molecule entrapment by both capsule and hydrocarbon sidechains in self-assembled pyrogallol[4]arenes
Kulikov, Oleg V.; Rath, Nigam P.; Zhou, Dan; Carasel, I. Alexandru; Gokel, George W.; New Journal of Chemistry 33 (2009) 1563–; doi:10.1039/b823160e

data_7053785
_publ_section_title
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 Guest molecule entrapment by both capsule and hydrocarbon sidechains in
 self-assembled pyrogallol[4]arenes
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1563
_journal_paper_doi               10.1039/b823160e
_journal_volume                  33
_journal_year                    2009
_chemical_formula_sum            'C146 H227 N O28'
_chemical_formula_weight         2444.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_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
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_cell_angle_beta                 90.00
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_cell_formula_units_Z            9
_cell_length_a                   37.210(2)
_cell_length_b                   37.210(2)
_cell_length_c                   25.915(4)
_cell_measurement_reflns_used    8076
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_computing_cell_refinement       'Bruker-Apex II (Bruker, 2006)'
_computing_data_collection       'Bruker-Apex II (Bruker, 2006)'
_computing_data_reduction        'Bruker-SAINT (Bruker, 2006)'
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_computing_structure_refinement  'Bruker-SHELXTL (Sheldrick, G.M., 2008)'
_computing_structure_solution    'Bruker-SHELXTL (Sheldrick, G.M., 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
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_exptl_absorpt_correction_T_max  0.9910
_exptl_absorpt_correction_T_min  0.9752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2008/1'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             12006
_exptl_crystal_size_max          0.32
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
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_refine_ls_R_factor_gt           0.1898
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_refine_ls_shift/su_mean         0.015
_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          0.4486
_refine_ls_wR_factor_ref         0.5360
_reflns_number_gt                4254
_reflns_number_total             10865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B823160Esup1.cif
_cod_data_source_block           g6508
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        31075(5)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7053785