Cucurbit[n]uril analogues.
Lagona, Jason; Fettinger, James C.; Isaacs, Lyle; Organic letters 5 (2003) 3745–3747; doi:10.1021/ol035468w

data_1507373
_publ_contact_author
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Lyle Isaacs
University of Maryland
Department of Chemistry and Biochemistry
College Park, MD 20742
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_publ_section_title
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 Cucurbit[n]uril analogues.
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_journal_issue                   20
_journal_name_full               'Organic letters'
_journal_page_first              3745
_journal_page_last               3747
_journal_paper_doi               10.1021/ol035468w
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C48 H50 N20 O12'
_chemical_formula_weight         1099.08
_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_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                95.016(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6242(16)
_cell_length_b                   16.104(2)
_cell_length_c                   16.198(2)
_cell_measurement_temperature    193(2)
_cell_volume                     2644.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13627
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   'Empirical, SADABS'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.145
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_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.0075(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_R_factor_all          0.1176
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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^)+(0.1450P)^2^+3.7500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2379
_refine_ls_wR_factor_ref         0.2561
_reflns_number_gt                4981
_reflns_number_total             6903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol035468wsi20030804_122634.cif
_cod_data_source_block           CB6Analog
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1507373