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_4311697
_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     'C56 H48 K4 N8 O16 Zr'
_chemical_formula_moiety         '[C12 H14 N2 O4]4 Zr'
_chemical_formula_structural     '[C12 H14 N2 O4]4 Zr K4'
_chemical_formula_sum            'C56 H48 K4 N8 O16 Zr'
_chemical_formula_weight         1336.64
_chemical_name_common            'Zr[ETAM]4 - potassium salt'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 118.688(4)
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_computing_molecular_graphics    'SHELXTL-Plus, XP, Siemens, 1994'
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_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       '3 circle diffractometer'
_diffrn_measurement_method       'omega scan with profile analysis'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
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_refine_ls_R_factor_obs          0.1110
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2398P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_obs         0.2969
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_reflns_number_total             7210
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0496267si20040830_125816_1.cif
_cod_data_source_block           zretam
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2398P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.2398P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        10837.0(22)
_cod_database_code               4311697