Calix[2]bipyrrole[2]furan and Calix[2]bipyrrole[2]thiophene: New Pyrrolic Receptors Exhibiting a Preference for Carboxylate Anions
Jonathan L. Sessler; Deqiang An; Won-Seob Cho; Vincent Lynch; Journal of the American Chemical Society 125 (2003) 13646–13647; doi:10.1021/ja038264j

data_4114345
_publ_section_title
;
 Calix[2]bipyrrole[2]furan and Calix[2]bipyrrole[2]thiophene: New Pyrrolic
 Receptors Exhibiting a Preference for Carboxylate Anions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13646
_journal_page_last               13647
_journal_paper_doi               10.1021/ja038264j
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C44 H56 N4 O2 S2'
_chemical_formula_weight         737.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 97.053(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0674(3)
_cell_length_b                   20.8027(5)
_cell_length_c                   19.2138(6)
_cell_measurement_temperature    153(2)
_cell_volume                     3993.5(2)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w-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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12651
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       'faint yellow'
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         6996
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      3.367
_refine_ls_R_factor_all          0.1571
_refine_ls_R_factor_gt           0.1223
_refine_ls_shift/su_max          0.179
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1846
_refine_ls_wR_factor_ref         0.1885
_reflns_number_gt                5240
_reflns_number_total             6996
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja038264jsi20030926_035413.cif
_cod_data_source_block           scalx
_cod_database_code               4114345