Dual-mode recognition of oxalate by protonated azacryptate hosts; conformational response of the guest maximizes π-stacking interactions
Nelson, Jane; Nieuwenhuyzen, Mark; Pál, Ibolya; Town, Raewyn M.; Chemical Communications  (2002) 2266–2267; doi:10.1039/b207964j

data_7111259
_publ_section_title
;
 Dual-mode recognition of oxalate by protonated azacryptate hosts;
 conformational response of the guest maximizes \p-stacking interactions
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              2266
_journal_page_last               2267
_journal_paper_doi               10.1039/b207964j
_journal_year                    2002
_chemical_formula_sum            'C38 H80 Cl4 N8 O30'
_chemical_formula_weight         1270.90
_chemical_name_systematic        ?
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                77.440(8)
_cell_angle_beta                 77.540(11)
_cell_angle_gamma                69.446(8)
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_cell_length_a                   11.402(4)
_cell_length_b                   13.136(6)
_cell_length_c                   20.757(7)
_cell_measurement_temperature    153(2)
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18384
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
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_exptl_crystal_size_min          0.16
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1676P)^2^+3.5272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2607
_refine_ls_wR_factor_ref         0.3097
_reflns_number_gt                5230
_reflns_number_total             9684
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207964jsup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2808.2(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7111259