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_4116952
_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            'C180 H210 O29'
_chemical_formula_weight         2837.48
_chemical_name_common            'EM, 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                104.587(10)
_cell_angle_beta                 117.934(8)
_cell_angle_gamma                101.758(10)
_cell_formula_units_Z            1
_cell_length_a                   16.864(6)
_cell_length_b                   18.652(7)
_cell_length_c                   16.034(6)
_cell_measurement_reflns_used    84
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.1
_cell_measurement_theta_min      9.8
_cell_volume                     3995(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      298(2)
_diffrn_measurement_device       'Syntex (Crystal Logic)'
_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    0.0863
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10977
_diffrn_reflns_theta_max         57.50
_diffrn_reflns_theta_min         2.64
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.629
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1522
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.0024(6)
_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   1.040
_refine_ls_goodness_of_fit_obs   1.164
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         10977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_restrained_S_obs      1.164
_refine_ls_R_factor_all          0.2416
_refine_ls_R_factor_obs          0.1598
_refine_ls_shift/esd_max         -2.271
_refine_ls_shift/esd_mean        0.108
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.3236P)^2^+14.6384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.5353
_refine_ls_wR_factor_obs         0.4402
_reflns_number_observed          5630
_reflns_number_total             10977
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja963379r_1.cif
_cod_data_source_block           structure55
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.3236P)^2^+14.6384P] 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^)+(0.3236P)^2^+14.6384P] 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        3995.3(25)
_cod_database_code               4116952