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_4331110
_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 H34 Cu N10 O4'
_chemical_formula_weight         734.27
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8066(3)
_cell_length_b                   10.6179(3)
_cell_length_c                   27.9331(7)
_cell_measurement_reflns_used    9782
_cell_measurement_temperature    90.0(1)
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      3.69
_cell_volume                     3205.14(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            43539
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       prism
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         4703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+1.9326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                3954
_reflns_number_total             4703
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic302225z_si_002_1.cif
_cod_data_source_block           co408
_cod_database_code               4331110