Novel bile acid-based cyclic bisimidazolium receptors for anion recognition.
Khatri, Vijay K.; Upreti, Shailesh; Pandey, Pramod S.; Organic letters 8 (2006) 1755–1758; doi:10.1021/ol060168a

data_1505904
_publ_section_title
;
 Novel bile acid-based cyclic bisimidazolium receptors for anion
 recognition.
;
_journal_issue                   9
_journal_name_full               'Organic letters'
_journal_page_first              1755
_journal_page_last               1758
_journal_paper_doi               10.1021/ol060168a
_journal_volume                  8
_journal_year                    2006
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C43 H58 N4 O6, 1.5(H2 O), 2(Br)'
_chemical_formula_sum            'C43 H60 Br2 N4 O7.5'
_chemical_formula_weight         912.75
_chemical_name_common            'deoxycholate anion receptor2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             '29 july 2005'
_audit_creation_method           'from SHELXTL CIF and IUCr SHELXL97-template'
_cell_angle_alpha                90.00
_cell_angle_beta                 121.809(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.172(5)
_cell_length_b                   8.5342(16)
_cell_length_c                   23.688(4)
_cell_measurement_reflns_used    4238
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.55
_cell_measurement_theta_min      2.45
_cell_volume                     4668.0(15)
_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      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23567
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    1.787
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.087
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.027(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         8707
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1149P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1904
_reflns_number_gt                4349
_reflns_number_total             8707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol060168asi20060120_030221.cif
_cod_data_source_block           khatrim
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 

2017-03-17
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C86 H120 Br4 N8 O15'
_cod_original_formula_weight         1825.50
_cod_original_formula_moiety         '2(C43 H58 N4 O6), 2(H2 O), 4(Br), O'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      C2
_cod_database_code               1505904