Selective and unusual fluoride ion complexation by a steroidal receptor using OH...F- and CH...F- interactions: a new motif for anion coordination?
Ghosh, Sanjib; Choudhury, Angshuman Roy; Guru Row, Tayur N.; Maitra, Uday; Organic letters 7 (2005) 1441–1444; doi:10.1021/ol047462s

data_1506458
_publ_section_title
;
 Selective and unusual fluoride ion complexation by a steroidal receptor
 using OH...F- and CH...F- interactions: a new motif for anion
 coordination?
;
_journal_issue                   8
_journal_name_full               'Organic letters'
_journal_page_first              1441
_journal_page_last               1444
_journal_paper_doi               10.1021/ol047462s
_journal_volume                  7
_journal_year                    2005
_chemical_absolute_configuration unk
_chemical_formula_sum            'C52 H80 O12'
_chemical_formula_weight         896.15
_chemical_name_systematic
;
Cyclo-bis(3-glycolyloxycholate)
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2004-04-23T14:56:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.028(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.574(6)
_cell_length_b                   27.38(2)
_cell_length_c                   15.555(14)
_cell_measurement_temperature    298(2)
_cell_volume                     3130(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23013
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    0.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             974
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.04
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.2(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         11315
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.087
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.083
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1246P)^2^+0.2691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2081
_refine_ls_wR_factor_ref         0.2198
_reflns_number_gt                8117
_reflns_number_total             11315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol047462ssi20041210_021022.cif
_cod_data_source_block           sgp1
_cod_original_cell_volume        3130(5)
_cod_database_code               1506458