Nanomolar Binding of Steroids to Cucurbit[n]urils: Selectivity and Applications.
Lazar, Alexandra I.; Biedermann, Frank; Mustafina, Kamila R.; Assaf, Khaleel I.; Hennig, Andreas; Nau, Werner M.; Journal of the American Chemical Society 138 (2016) 13022–13029; doi:10.1021/jacs.6b07655

data_4130868
_publ_section_title
;
 Nanomolar Binding of Steroids to Cucurbit[n]urils: Selectivity and
 Applications.
;
_journal_issue                   39
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13022
_journal_page_last               13029
_journal_paper_doi               10.1021/jacs.6b07655
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C60 H68 N28 O34'
_chemical_formula_weight         1725.42
_chemical_name_systematic        Cucurbituril+Nandrolone
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.931(3)
_cell_length_b                   18.210(4)
_cell_length_c                   25.511(4)
_cell_measurement_reflns_used    9399
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.966
_cell_measurement_theta_min      4.406
_cell_volume                     7865(3)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.607
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'BRUKER SMART X8 '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2162
_diffrn_reflns_av_unetI/netI     0.0947
_diffrn_reflns_Laue_measured_fraction_full 0.607
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            114718
_diffrn_reflns_point_group_measured_fraction_full 0.597
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         20.908
_diffrn_reflns_theta_min         1.642
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.395
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.203
_refine_ls_abs_structure_details
;
 Flack x determined using 1993 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.8(10)
_refine_ls_extinction_coef       0.019(2)
_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   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1040
_refine_ls_number_reflns         8278
_refine_ls_number_restraints     3264
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.1642
_refine_ls_R_factor_gt           0.1091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1800P)^2^+40.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2671
_refine_ls_wR_factor_ref         0.3273
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_full    0.585
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                5602
_reflns_number_total             8278
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b07655_si_002.cif
_cod_data_source_block           kassaf
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4130868
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.993
_shelxl_version_number           2014/6
_shelx_res_checksum              85762
_shelx_hkl_checksum              80471