Use of YbIII-Centered Near-Infrared (NIR) Luminescence To Determine the Hydration State of a 3,2-HOPO-Based MRI Contrast Agent(1)
Evan G. Moore; Michael Seitz; Kenneth N. Raymond; Inorganic Chemistry 47 (2008) 8571–8573; doi:10.1021/ic801060x

data_4306150
_publ_contact_author_address
;Department of Chemistry
University of California
Berkeley, CA 947020-1460
;
_publ_contact_author_email       raymond@socrates.berkeley.edu
_publ_contact_author_fax         +1-510-486-5283
_publ_contact_author_name        'Kenneth N. Raymond'
_publ_section_title
;
Use of YbIII-Centered Near-Infrared (NIR) Luminescence To Determine the
Hydration State of a 3,2-HOPO-Based MRI Contrast Agent(1)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8571
_journal_page_last               8573
_journal_paper_doi               10.1021/ic801060x
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C27 H30 N7 O9 Yb, H2O'
_chemical_formula_sum            'C27 H34 N7 O11 Yb'
_chemical_formula_weight         805.639
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.1570(10)
_cell_angle_beta                 79.1390(10)
_cell_angle_gamma                66.1760(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1056(7)
_cell_length_b                   10.6100(7)
_cell_length_c                   16.8122(11)
_cell_measurement_temperature    293(2)
_cell_volume                     1618.81(19)
_computing_cell_refinement       'SAINT V7.07B (Bruker)'
_computing_data_collection       'SMART V5.059 (Bruker)'
_computing_data_reduction        'SAINT V7.07B (Bruker)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare, 1993)'
_diffrn_ambient_temperature      189(2)
_diffrn_detector_area_resol_mean 83.23
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Siemens Smart CCD'
_diffrn_measurement_method       \w-scan
_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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10489
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.948
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Bruker 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             766
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         6466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                5871
_reflns_number_total             6466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801060x_si_002.cif
_cod_data_source_block           yb32hp
_cod_database_code               4306150