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_4022459
_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            'C26 H29 Cl2 N4 O8'
_chemical_formula_weight         596.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.8560(10)
_cell_angle_beta                 89.7060(10)
_cell_angle_gamma                84.6100(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5291(7)
_cell_length_b                   10.7853(8)
_cell_length_c                   12.3102(8)
_cell_measurement_reflns_used    5835
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     1390.78(17)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22317
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_type   'Empirical, SADABS'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.163
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0021(17)
_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   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         6366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0727P)^2^+0.3349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                5288
_reflns_number_total             6366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo034399wsi20030327_111456.cif
_cod_data_source_block           Compound3S
_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_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4022459