Bile Acid-Based Cyclic Bisbenzimidazolium Receptors for Anion Recognition: Highly Improved Receptors for Fluoride and Chloride Ions
Vijay K. Khatri; Mamta Chahar; K. Pavani; Pramod S. Pandey; Journal of Organic Chemistry 72 (2007) 10224–10226; doi:10.1021/jo701341r

data_4022984
_publ_contact_author_address
; 
  Department of Chemistry 
  Indian Institute of Technology
  Hauz Khas, New Delhi 110016
  India 
;
_publ_contact_author_email       pramod@chemistry.iitd.ac.in
_publ_contact_author_fax         +91-11-26582277
_publ_contact_author_name        'P.S.Pandey and Mamta Chahar'
_publ_contact_author_phone       +91-11-26591506
_publ_section_title
;
 Bile Acid-Based Cyclic Bisbenzimidazolium Receptors for Anion
 Recognition: Highly Improved Receptors for Fluoride and Chloride Ions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10224
_journal_page_last               10226
_journal_paper_doi               10.1021/jo701341r
_journal_volume                  72
_journal_year                    2007
_chemical_formula_moiety         'C42 H57 N5 O6, 2(Br), 4(O)'
_chemical_formula_sum            'C42 H57 Br2 N5 O10'
_chemical_formula_weight         951.73
_chemical_name_common            'Imidazolium-pyridino cholaphane'
_chemical_name_systematic
'deoxycholic acid based imidazolium bromide salt'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.133(15)
_cell_length_b                   17.51(3)
_cell_length_c                   27.99(5)
_cell_measurement_reflns_used    2057
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      16.22
_cell_measurement_theta_min      2.33
_cell_volume                     4476(13)
_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      300(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.4641
_diffrn_reflns_av_sigmaI/netI    0.2243
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27230
_diffrn_reflns_theta_full        20.99
_diffrn_reflns_theta_max         20.99
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    1.871
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1976.0
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.187
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.80(3)
_refine_ls_extinction_coef       0.0124(14)
_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   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         4787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.1003
_refine_ls_shift/su_max          0.178
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1361P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2748
_reflns_number_gt                2107
_reflns_number_total             4787
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo701341r-File002.cif
_cod_data_source_block           d:\chem\psp\bl\work\blm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     'P 2ac 2ab '
_cod_database_code               4022984