Metal Ion Dependent Molecular Inclusion Chemistry: Inclusion of p-Toluenesulfonate and p-Nitrophenolate within the Structure of Coordinated 1,4,7,10-Tetrakis((S)-2-hydroxy-3-phenoxypropyl)-1,4,7,10-tetraazacyclododecane
Christopher B. Smith; Kia S. Wallwork; Jennifer M. Weeks; Mark A. Buntine; Stephen F. Lincoln; Max R. Taylor; Kevin P. Wainwright; Inorganic Chemistry 38 (1999) 4986–4992; doi:10.1021/ic990739d

data_4322362
_publ_contact_author
;
     Associate Professor Kevin P. Wainwright
     Flinders University of South Australia
     Department of Chemistry
     GPO Box 2100
     Adelaide, 5001
     Australia
;
_publ_section_title
;
 Metal Ion Dependent Molecular Inclusion Chemistry: Inclusion of
 p-Toluenesulfonate and p-Nitrophenolate within the Structure of
 Coordinated
 1,4,7,10-Tetrakis((S)-2-hydroxy-3-phenoxypropyl)-1,4,7,10-tetraazacyclododecane
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4986
_journal_page_last               4992
_journal_paper_doi               10.1021/ic990739d
_journal_volume                  38
_journal_year                    1999
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C44 H60 Cd N4 O8, 2(Cl O4)'
_chemical_formula_sum            'C44 H52 Cd Cl2 N4 O16'
_chemical_formula_weight         1076.26
_chemical_name_systematic
;
(1,4,7,10--tetrakis((S)--2--hydroxy--3--phenoxypropyl)
--1,4,7,10--tetraazacyclododecane) cadmium(II) diperchlorate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             99-01-25
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                77.3260(10)
_cell_angle_beta                 80.5110(10)
_cell_angle_gamma                73.9310(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8736(2)
_cell_length_b                   10.8633(3)
_cell_length_c                   23.4208(6)
_cell_measurement_temperature    142(2)
_cell_volume                     2340.57(10)
_diffrn_ambient_temperature      142(2)
_diffrn_measurement_device       'Siemans SMART diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           xray_tube
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .061
_diffrn_reflns_av_sigmaI/netI    .106
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            .153830+05
_diffrn_reflns_theta_max         30.47
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.66
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.31
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       plate
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.64
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.946
_refine_diff_density_min         -2.122
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       5429(622)
_refine_ls_extinction_expression Eq22_p292_"Cryst._Comp."_Munksgaard_1970
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   1.269
_refine_ls_goodness_of_fit_obs   1.264
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1208
_refine_ls_number_reflns         .119380+05
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .059
_refine_ls_R_factor_obs          .054
_refine_ls_shift/esd_max         .0009
_refine_ls_shift/esd_mean        .00007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .149
_refine_ls_wR_factor_obs         .143
_reflns_d_resolution_high        .701
_reflns_d_resolution_low         11.354
_reflns_limit_h_max              5
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              -14
_reflns_limit_l_max              30
_reflns_limit_l_min              -32
_reflns_number_observed          .128280+05
_reflns_number_total             .128590+05
_reflns_observed_criterion       refl_observed_if_Fsqd_>_2.00_sigma(Fsqd)
_cod_data_source_file            ic990739d_1.cif
_cod_data_source_block           kia3
_cod_original_sg_symbol_Hall     p_1
_cod_original_formula_sum        'Cd Cl2 C44 H52 N4 O16'
_cod_database_code               4322362