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

data_4311698
_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) Chelators
;
_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     'C88 H120 N12 O16 Th'
_chemical_formula_moiety         '[C12 H14 N2 O4]4 Th'
_chemical_formula_structural     '[C12 H14 N2 O4]4 Th (C7 H16 N)4'
_chemical_formula_sum            'C88 H120 N12 O16 Th'
_chemical_formula_weight         1834.02
_chemical_name_common            'Th[ETAM]4 - trimethylbenzylammonium salt'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Tue Oct 29 15:04:22 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                99.941(1)
_cell_angle_beta                 94.972(1)
_cell_angle_gamma                103.160(1)
_cell_formula_units_Z            2
_cell_length_a                   13.7570(3)
_cell_length_b                   13.9293(3)
_cell_length_c                   26.9124(6)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    149.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     4903.42(19)
_computing_cell_refinement       'Bruker SAINT v5.04'
_computing_data_collection       'Bruker SMART v5.052d'
_computing_molecular_graphics    ORTEP
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      149.2
_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  0.0439
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            25460
_diffrn_reflns_theta_max         25.58
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.593
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            tan
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1900.00
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_refine_diff_density_max         4.31
_refine_diff_density_min         -2.67
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.577
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0522
_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         0.0637
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0596
_reflns_number_gt                11123
_reflns_number_total             15569
_reflns_threshold_expression     I>3.00sigma
_cod_data_source_file            ic0496267si20040830_125816_2.cif
_cod_data_source_block           Th(ETAM)4_(BnMe3N)4_monomer
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-02

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 73 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4903.4(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4311698
_computing_data_reduction2       'Bruker SAINT v5.04'