Investigation of Zr(IV) and 89Zr(IV) complexation with hydroxamates: progress towards designing a better chelator than desferrioxamine B for immuno-PET imaging
Francois Guerard; Yong-Sok Lee; Raphael Tripier; Lawrence P. Szajek; Jeffrey R. Deschamps; Martin W. Brechbiel; Chem.Commun. 49 (2012) 1002–; doi:10.1039/c2cc37549d

data_7108794
_publ_section_title
;
 Investigation of Zr(IV) and 89Zr(IV) complexation with hydroxamates:
 progress towards designing a better chelator than desferrioxamine B for
 immuno-PET imaging
;
_journal_name_full               Chem.Commun.
_journal_page_first              1002
_journal_paper_doi               10.1039/c2cc37549d
_journal_volume                  49
_journal_year                    2012
_chemical_formula_sum            'C12 H40 N4 O16 Zr'
_chemical_formula_weight         587.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 129.061(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8295(12)
_cell_length_b                   14.3111(14)
_cell_length_c                   13.2223(8)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.23
_cell_measurement_theta_min      2.85
_cell_volume                     2619.7(4)
_computing_cell_refinement       'Bruker SMART v5.631 (Bruker, 2001)'
_computing_data_collection       'Bruker SMART v5.631 (Bruker, 2001)'
_computing_data_reduction
;
Bruker SAINT v6.45A (Bruker, 2002), Bruker XPREP v6.14 (Bruker, 2001)
;
_computing_molecular_graphics    'Bruker SHELXTL v6.14 (Bruker, 2000b)'
_computing_publication_material  'Bruker SHELXTL v6.14 (Bruker, 2000b)'
_computing_structure_refinement  'Bruker SHELXTL v6.14 (Bruker, 2000b)'
_computing_structure_solution    'Bruker SHELXTL v6.14 (Bruker, 2000b)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14468
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.9537
_exptl_absorpt_correction_T_min  0.7656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10 (Bruker, 2000c)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.572
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.097
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.59(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6080
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.147
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+1.5547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                5535
_reflns_number_total             6080
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2cc37549d.txt
_cod_data_source_block           nih09
_cod_original_cell_volume        2619.7(3)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7108794