Remarkably Large Positive and Negative Allosteric Effects on Ion Recognition by the Formation of a Novel Helical Pseudocryptand
Tatsuya Nabeshima; Yuko Yoshihira; Toshiyuki Saiki; Shigehisa Akine; Ernst Horn; Journal of the American Chemical Society 125 (2003) 28–29; doi:10.1021/ja028750r

data_4113382
_publ_contact_author_address
;
Tsukuba, Ibaraki 305-8571, Japan
;
_publ_contact_author_email       nabesima@chem.tsukuba.ac.jp
_publ_contact_author_fax         +81-298-53-6503
_publ_contact_author_name        'Tatsuya Nabeshima'
_publ_contact_author_phone       +81-298-53-4507
_publ_section_title
;
 Remarkably Large Positive and Negative Allosteric Effects on Ion
 Recognition by the Formation of a Novel Helical Pseudocryptand
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              28
_journal_page_last               29
_journal_paper_doi               10.1021/ja028750r
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         C68H72ClCsF12FeN8O13P2
_chemical_formula_sum            'C68 H72 Cl Cs F12 Fe N8 O13 P2'
_chemical_formula_weight         1723.50
_chemical_name_common            'tripodand 1-Fe-Cs'
_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           teXsan
_cell_angle_alpha                90
_cell_angle_beta                 106.36(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.896(8)
_cell_length_b                   13.887(6)
_cell_length_c                   24.427(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      12.1
_cell_measurement_theta_min      5.7
_cell_volume                     7452(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    directMethod
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.8120
_diffrn_measured_fraction_theta_max 0.8120
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            18832
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_standards_decay_%        3.35
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.09
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.689
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         7132
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.4318
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0615
_reflns_number_gt                7132
_reflns_number_total             17675
_reflns_threshold_expression     F^2^3.0\s(F^2^)
_cod_data_source_file            ja028750r-4_s2_2.cif
_cod_data_source_block           1FeCs
_cod_original_cell_volume        7452(4)
_cod_original_formula_sum        C68H72ClCsF12FeN8O13P2
_cod_database_code               4113382