Metal Ion-Dependent Molecular Inclusion Chemistry: Inclusion of Aromatic Anions by Coordinated 1,4,7,10-Tetrakis((S)-2-hydroxy-3-phenoxypropyl)-1,4,7,10-tetraazacyclododecane
Christopher B. Smith; Ashley K. W. Stephens; Kia S. Wallwork; Stephen F. Lincoln; Max R. Taylor; Kevin P. Wainwright; Inorganic Chemistry 41 (2002) 1093–1100; doi:10.1021/ic010694s

data_4317617
_publ_contact_author_address
;
School of Chemistry,
The Flinders University of South Australia,
GPO Box 2100,
Adelaide, SA 5001
Australia
;
_publ_contact_author_email       kevin.wainwright@flinders.edu.au
_publ_contact_author_fax         '+61 8 8201 2905'
_publ_contact_author_name        'Wainwright, K, P.'
_publ_contact_author_phone       '+61 8 8201 2268'
_publ_section_title
;
 Metal Ion-Dependent Molecular Inclusion Chemistry: Inclusion of Aromatic
 Anions by Coordinated
 1,4,7,10-Tetrakis((S)-2-hydroxy-3-phenoxypropyl)-1,4,7,10-tetraazacyclododecane
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1093
_journal_page_last               1100
_journal_paper_doi               10.1021/ic010694s
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C44 H60 N4 O8 Cd, 2(C6 H4 N O3)'
_chemical_formula_sum            'C56 H68 Cd N6 O14'
_chemical_formula_weight         1161.6
_chemical_name_systematic
;
1,4,7,10-tetrakis((S)-2-hydroxy-3-phenoxypropyl)
-1,4,7,10-tetraazacyclododecanecadmium(II)
bis(p-nitrophenolate)
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   10.7328(1)
_cell_length_b                   10.7328(1)
_cell_length_c                   46.1644(6)
_cell_measurement_reflns_used    8129
_cell_measurement_temperature    203
_cell_volume                     5317.82(10)
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      203
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .020
_diffrn_reflns_av_sigmaI/netI    .036
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
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_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    .484
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;SADABS (Sheldrick, G. M. 1996, Siemans Area Detector
Absorption Correction Software, University of Gottingen, Germany)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       prism
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         .512
_refine_diff_density_min         -.584
_refine_ls_extinction_coef       .00000
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_refine_ls_hydrogen_treatment    fixed
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_refine_ls_R_factor_all          .04
_refine_ls_R_factor_gt           .039
_refine_ls_shift/su_max          0.00034
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .06
_refine_ls_wR_factor_ref         .060
_reflns_d_resolution_high        .82
_reflns_d_resolution_low         7.859
_reflns_Friedel_coverage         0
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              56
_reflns_limit_l_min              0
_reflns_number_gt                2985
_reflns_number_total             3008
_reflns_threshold_expression     'Fsqd > 0'
_cod_data_source_file            ic010694s_1.cif
_cod_data_source_block           kia9
_cod_original_cell_volume        5317.82(12)
_cod_original_sg_symbol_Hall     P_43n_2nw
_cod_original_formula_sum        'C56 H68 Cd1 N6 O14'
_cod_database_code               4317617