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_4317618
_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_iupac          '[Cd (C44 H60 N4 O8)(C7 H6 N O2)]Cl O4'
_chemical_formula_moiety         'C44 H60 N4 O8 Cd, C7 H6 N O2, Cl O4'
_chemical_formula_sum            'C51 H66 Cd Cl N5 O14'
_chemical_formula_weight         1120.97
_chemical_name_systematic
;
[1,4,7,10-tetrakis((S)-2-hydroxy-3-phenoxypropyl)
-1,4,7,10-tetraazacyclododecanecadmium(II)
(p-aminobenzoate)] ClO4
;
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_cell_measurement_temperature    150
_cell_measurement_theta_max      18
_cell_measurement_theta_min      15
_cell_volume                     1255.8(10)
_computing_data_reduction        'xtal DIFDAT ABSORB SORTRF ADDREF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
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_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_l_min       -14
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_diffrn_standards_decay_%        2
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_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'ABSORB (Hall,  King & Stewart (1995)).'
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_refine_ls_R_factor_gt           .024
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(Fsqd)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .074
_refine_ls_wR_factor_ref         .074
_reflns_d_resolution_high        .837
_reflns_d_resolution_low         9.682
_reflns_Friedel_coverage         99
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_reflns_limit_h_min              0
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_reflns_limit_k_min              -14
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_reflns_number_gt                4377
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_reflns_threshold_expression     'Fsqd >  .00 sig(Fsqd)'
_cod_data_source_file            ic010694s_2.cif
_cod_data_source_block           kia8
_cod_original_cell_volume        1255.7(10)
_cod_original_sg_symbol_Hall     p_1
_cod_original_formula_sum        'C51 H66 Cd1 Cl1 N5 O14'
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