H2azapa: a Versatile Acyclic Multifunctional Chelator for 67Ga, 64Cu, 111In, and 177Lu
Gwendolyn A. Bailey; Eric W. Price; Brian M. Zeglis; Cara L. Ferreira; Eszter Boros; Michael J. Lacasse; Brian O. Patrick; Jason S. Lewis; Michael J. Adam; Chris Orvig; Inorganic Chemistry 51 (2012) 12575–12589; doi:10.1021/ic302225z

data_4331111
_publ_section_title
;
 H2azapa: a Versatile Acyclic Multifunctional Chelator for 67Ga, 64Cu,
 111In, and 177Lu
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12575
_journal_page_last               12589
_journal_paper_doi               10.1021/ic302225z
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C36 H41 Cl In N10 O11.5'
_chemical_formula_weight         948.06
_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                95.694(2)
_cell_angle_beta                 107.281(2)
_cell_angle_gamma                102.783(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5653(12)
_cell_length_b                   12.5749(13)
_cell_length_c                   14.7944(15)
_cell_measurement_reflns_used    9690
_cell_measurement_temperature    90.0(1)
_cell_measurement_theta_max      30.12
_cell_measurement_theta_min      2.42
_cell_volume                     1971.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       'area detector'
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            66418
_diffrn_reflns_theta_full        30.13
_diffrn_reflns_theta_max         30.13
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       plate
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         11596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0240
_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^)+(0.0265P)^2^+1.4927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0608
_reflns_number_gt                10589
_reflns_number_total             11596
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic302225z_si_002_2.cif
_cod_data_source_block           co411
_cod_original_formula_sum        'C36 H41 Cl In N10 O11.50'
_cod_database_code               4331111