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_4322363
_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_formula_moiety         'C44 H60 Cd N4 O8, C7 H7 O3 S, Cl O4'
_chemical_formula_sum            'C51 H67 Cd Cl N4 O15 S'
_chemical_formula_weight         1155.85
_chemical_name_systematic
;
(1,4,7,10--tetrakis((S)--2--hydroxy--3--phenoxypropyl)--1,4,7,10--
tetraazacyclododecane)cadmium(II) perchlorate p--toluenesulfonate         
;
_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                111.960(11)
_cell_angle_beta                 91.770(9)
_cell_angle_gamma                113.940(11)
_cell_formula_units_Z            1
_cell_length_a                   10.6400(11)
_cell_length_b                   11.9070(12)
_cell_length_c                   12.1740(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      16.71
_cell_measurement_theta_min      15.09
_cell_volume                     1276.7(3)
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       CAD4/PC
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           xray_tube
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .001
_diffrn_reflns_av_sigmaI/netI    .043
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            .147690+05
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.59
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       prism
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         .759
_refine_diff_density_min         -.425
_refine_ls_abs_structure_details Flack_xabs_refined
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.698
_refine_ls_goodness_of_fit_obs   1.696
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     672
_refine_ls_number_reflns         5844
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .029
_refine_ls_R_factor_obs          .029
_refine_ls_shift/esd_max         .004
_refine_ls_shift/esd_mean        .0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .038
_refine_ls_wR_factor_obs         .038
_reflns_d_resolution_high        .77
_reflns_d_resolution_low         9.861
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              3
_reflns_limit_k_min              -15
_reflns_limit_l_max              15
_reflns_limit_l_min              -15
_reflns_number_observed          4335
_reflns_number_total             5848
_reflns_observed_criterion       refl_observed_if_F____>3.000_sigma(F___)
_cod_data_source_file            ic990739d_2.cif
_cod_data_source_block           kia4
_cod_original_cell_volume        1276.7(2)
_cod_original_sg_symbol_Hall     p_1
_cod_original_formula_sum        'Cd Cl1 S1 O15 N4 C51 H67'
_cod_database_code               4322363