Characterization of 2,3-Dihydroxyterephthalamides as M(IV) Chelators1
Christine J. Gramer; Kenneth N. Raymond; Inorganic Chemistry 43 (2004) 6397–6402; doi:10.1021/ic0496267

data_4311699
_publ_contact_author_address
;
Kenneth N. Raymond
Department of Chemistry
University of California
Berkeley, CA94720-1460
;
_publ_contact_author_email       raymond@socrates.berkeley.edu
_publ_contact_author_fax         510-486-5283
_publ_contact_author_name        'Kenneth Raymond'
_publ_contact_author_phone       510-642-7219
_publ_section_title
;
 Characterization of 2,3-Dihydroxyterephthalamides as M(IV) Chelators1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6397
_journal_page_last               6402
_journal_paper_doi               10.1021/ic0496267
_journal_volume                  43
_journal_year                    2004
_chemical_compound_source        selfmade
_chemical_formula_analytical     'C64 H104 N12 O16 Th '
_chemical_formula_moiety         'C64 H104 N12 O16 Th '
_chemical_formula_structural     (Me4N)4[Th(ETAM)3]2
_chemical_formula_sum            'C64 H104 N12 O16 Th'
_chemical_formula_weight         1529.63
_chemical_name_common            'Th[ETAM] dimer - trimethylammonium salt'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Tue Oct 29 15:05:20 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90.000(1)
_cell_angle_beta                 117.298(1)
_cell_angle_gamma                90.000(1)
_cell_formula_units_Z            4
_cell_length_a                   18.2603(9)
_cell_length_b                   18.5002(9)
_cell_length_c                   19.675(1)
_cell_measurement_reflns_used    4521
_cell_measurement_temperature    156.2
_cell_measurement_theta_max      45.0
_cell_measurement_theta_min      3.5
_cell_volume                     5906.4(5)
_computing_cell_refinement       'Bruker SAINT v5.04'
_computing_data_collection       'Bruker SMART v5.052d'
_computing_data_reduction        'Bruker SAINT v5.04'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      156.2
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       \w-scan
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24261
_diffrn_reflns_theta_max         23.26
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.625
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            tan
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             3160.00
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.68
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         4195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0000
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0000
_refine_ls_wR_factor_gt          0.0299
_refine_ls_wR_factor_ref         0.0299
_reflns_number_gt                4195
_reflns_number_total             8795
_reflns_threshold_expression     I>3.00sigma
_cod_data_source_file            ic0496267si20040830_125816_3.cif
_cod_data_source_block           ThETAMdimer_Th2ETAM6
_cod_depositor_comments
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The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 44 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        5906.3(5)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C64 H104 N12 O16 Th '
_cod_database_code               4311699