Acyclic Congener of Cucurbituril: Synthesis and Recognition Properties
Christopher A. Burnett; Dariusz Witt; James C. Fettinger; Lyle Isaacs; Journal of Organic Chemistry 68 (2003) 6184–6191; doi:10.1021/jo034399w

data_4022458
_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_contact_author_email       LI8@umail.umd.edu
_publ_section_title
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 Acyclic Congener of Cucurbituril: Synthesis and Recognition Properties
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_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6184
_journal_page_last               6191
_journal_paper_doi               10.1021/jo034399w
_journal_volume                  68
_journal_year                    2003
_chemical_formula_sum            'C57.56 H63 Cl0.67 N8 O16.22'
_chemical_formula_weight         1150.02
_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
_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                   47.427(5)
_cell_length_b                   47.427(5)
_cell_length_c                   12.6667(18)
_cell_measurement_temperature    153(2)
_cell_volume                     24674(5)
_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      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            55632
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_type   'Empirical, SADABS'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             10898
_exptl_crystal_size_max          0.545
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.182
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.00002(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         9642
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1011P)^2^+19.4131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1739
_reflns_number_gt                7164
_reflns_number_total             9642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo034399wsi20030327_111424.cif
_cod_data_source_block           Compound3C
_cod_depositor_comments
;
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 2.4.1 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      'R -3'
_cod_database_code               4022458