Alkali metal ion selectivities of podands that form pseudo-cyclic structures by intramolecular hydrogen bonding
Habata, Yoichi; Fukuda, Yoji; Akabori, Sadatoshi; Bradshaw, Jerald S.; Journal of the Chemical Society, Perkin Transactions 1  (2002) 865–; doi:10.1039/b201525k

data_7213541
_publ_section_title
;
 Alkali metal ion selectivities of podands that form pseudo-cyclic
 structures by intramolecular hydrogen bonding
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              865
_journal_paper_doi               10.1039/b201525k
_journal_year                    2002
_chemical_formula_sum            'C20 H17 N2 Na O4 S'
_chemical_formula_weight         404.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Fri Jun 29 10:07:30 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 95.72(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.744(5)
_cell_length_b                   16.192(8)
_cell_length_c                   12.099(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      11.7
_cell_volume                     1899.4(17)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9993
_diffrn_measurement_device_type  'Rigaku AFC5S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4733
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.72
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             840.00
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.750
_exptl_crystal_size_min          0.500
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4361
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                2088
_reflns_number_total             4365
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b201525ksup1.cif
_cod_data_source_block           haba101_Py(CH2OPhOH)2NaSCN
_cod_original_cell_volume        1899(1)
_cod_original_formula_sum        'C20 H17 N2 Na O4 S '
_cod_database_code               7213541