Correlations of Structure with Binding Ability Involving Nine Hemicarcerand Hosts and Twenty-Four Guests1
Roger C. Helgeson; Carolyn B. Knobler; Donald J. Cram; Journal of the American Chemical Society 119 (1997) 3229–3244; doi:10.1021/ja963379r

data_4116954
_publ_section_title
;
 Correlations of Structure with Binding Ability Involving Nine
 Hemicarcerand Hosts and Twenty-Four Guests1
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3229
_journal_page_last               3244
_journal_paper_doi               10.1021/ja963379r
_journal_volume                  119
_journal_year                    1997
_chemical_formula_sum            'C164 H196 O26'
_chemical_formula_weight         2583.21
_chemical_name_common            'PE, 4-MeC6H4OMe'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                113.69(3)
_cell_angle_beta                 93.69(5)
_cell_angle_gamma                95.32(5)
_cell_formula_units_Z            1
_cell_length_a                   15.480(10)
_cell_length_b                   17.349(6)
_cell_length_c                   14.551(7)
_cell_measurement_temperature    175(2)
_cell_volume                     3541(3)
_computing_data_collection       'UCLA Crystallographic Package'
_computing_molecular_graphics    PLUTO
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      175(2)
_diffrn_measurement_device       'Rigaku diffractometer'
_diffrn_measurement_method       'theta-2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0957
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10538
_diffrn_reflns_theta_max         60.15
_diffrn_reflns_theta_min         2.81
_diffrn_standards_interval_count 147
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.643
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       paralellepiped
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.0038(7)
_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_all   1.049
_refine_ls_goodness_of_fit_obs   1.160
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         10536
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.051
_refine_ls_restrained_S_obs      1.162
_refine_ls_R_factor_all          0.2454
_refine_ls_R_factor_obs          0.1763
_refine_ls_shift/esd_max         -0.688
_refine_ls_shift/esd_mean        0.052
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2642P)^2^+20.2131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.5102
_refine_ls_wR_factor_obs         0.4360
_reflns_number_observed          6188
_reflns_number_total             10538
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja963379r_3.cif
_cod_data_source_block           structure52
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2642P)^2^+20.2131P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.2642P)^2^+20.2131P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3540.9(31)
_cod_database_code               4116954