Side Arm Effects on Cyclen-Alkali Metal Cation Complexation: Highly Selective and Three-Dimensional Encapsulation of Na+ Ion
Hiroshi Tsukube; Yoshihisa Mizutani; Satoshi Shinoda; Tsuyoshi Okazaki; Makoto Tadokoro; Kenzi Hori; Inorganic Chemistry 38 (1999) 3506–3512; doi:10.1021/ic980590q

data_4322147
_publ_contact_author_address
;
Department of Chemistry, Graduate School of Science, Osaka City University, 
Osaka 558-8585, Japan
;
_publ_contact_author_email       ' tsukube@sci.osaka-cu.ac.jp'
_publ_contact_author_fax         ' +81-6-605-2560'
_publ_contact_author_name        ' Hiroshi Tsukube'
_publ_contact_author_phone       ' +81-6-605-2560 '
_publ_section_title
;
 Side Arm Effects on Cyclen-Alkali Metal Cation Complexation: Highly
 Selective and Three-Dimensional Encapsulation of Na+ Ion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3506
_journal_page_last               3512
_journal_paper_doi               10.1021/ic980590q
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C24 H44 I N4 Na O8'
_chemical_formula_weight         666.53
_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             'Tue Apr 28 13:20:03 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 112.50(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.486(7)
_cell_length_b                   13.637(4)
_cell_length_c                   17.274(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150.2
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      19.7
_cell_volume                     2935.0(19)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      150.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       w-2\q
_diffrn_orient_matrix_UB_11      0.07509
_diffrn_orient_matrix_UB_12      0.00625
_diffrn_orient_matrix_UB_13      0.00259
_diffrn_orient_matrix_UB_21      -0.01702
_diffrn_orient_matrix_UB_22      -0.04697
_diffrn_orient_matrix_UB_23      -0.04782
_diffrn_orient_matrix_UB_31      -0.02266
_diffrn_orient_matrix_UB_32      0.05597
_diffrn_orient_matrix_UB_33      -0.04042
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.036
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5654
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        -0.51
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1376.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.95
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.404
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     520
_refine_ls_number_reflns         4236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.8030
_refine_ls_shift/su_mean         0.0570
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/['s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0326
_refine_ls_wR_factor_ref         0.0326
_reflns_number_gt                4236
_reflns_number_total             5412
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic980590q_1.cif
_cod_data_source_block           1b-NaI_Complex
_cod_original_cell_volume        2934(1)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C24 H44 I N4 Na O8 '
_cod_database_code               4322147