Selective anion sensing by chiral macrocyclic receptors with multiple hydrogen-bonding sites
Ema, Tadashi; Okuda, Keiichi; Watanabe, Sagiri; Yamasaki, Takayuki; Minami, Tsuyoshi; Esipenko, Nina A.; Anzenbacher, Jr, Pavel; Organic Letters 16 (2014) 1302–1305; doi:10.1021/ol403643d

data_1513821
_publ_section_title
;
 Selective anion sensing by chiral macrocyclic receptors with
 multiple hydrogen-bonding sites
;
_journal_coden_ASTM              ORLEF7
_journal_issue                   5
_journal_name_full               'Organic Letters'
_journal_page_first              1302
_journal_page_last               1305
_journal_paper_doi               10.1021/ol403643d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C44.4 H34.4 Cl7.2 N4 O8 S2'
_chemical_formula_weight         1071.32
_space_group_IT_number           18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                   15.769(12)
_cell_length_b                   27.12(2)
_cell_length_c                   11.319(9)
_cell_measurement_temperature    100(2)
_cell_volume                     4841(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            64709
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.9153
_exptl_absorpt_correction_T_min  0.8814
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2189
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         10986
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0962P)^2^+2.4643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1665
_reflns_number_gt                10548
_reflns_number_total             10986
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol403643d_si_003.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-09-20
;
_cod_original_formula_sum        'C44.40 H34.40 Cl7.20 N4 O8 S2'
_cod_database_code               1513821