p-SCN-Bn-HOPO: A Superior Bifunctional Chelator for (89)Zr ImmunoPET.
Deri, Melissa A.; Ponnala, Shashikanth; Kozlowski, Paul; Burton-Pye, Benjamin P; Cicek, Huseyin T.; Hu, Chunhua; Lewis, Jason S.; Francesconi, Lynn C.; Bioconjugate chemistry 26 (2015) 2579–2591; doi:10.1021/acs.bioconjchem.5b00572

data_1540570
_publ_section_title
;
 p-SCN-Bn-HOPO: A Superior Bifunctional Chelator for (89)Zr ImmunoPET.
;
_journal_issue                   12
_journal_name_full               'Bioconjugate chemistry'
_journal_page_first              2579
_journal_page_last               2591
_journal_paper_doi               10.1021/acs.bioconjchem.5b00572
_journal_volume                  26
_journal_year                    2015
_chemical_formula_sum            'C36.42 H45.33 N8 O15.23 Zr'
_chemical_formula_weight         930.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.7060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6642(8)
_cell_length_b                   12.5427(5)
_cell_length_c                   16.2481(7)
_cell_measurement_reflns_used    8731
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.28
_cell_volume                     4005.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            56088
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.926
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       plate
_exptl_crystal_F_000             1927
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         8741
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0357P)^2^+3.6400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0954
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7239
_reflns_number_total             8741
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bc5b00572_si_002.cif
_cod_data_source_block           15lcf1h
_cod_depositor_comments          'Adding full bibliography for 1540570.cif.'
_cod_database_code               1540570
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.882
_shelx_estimated_absorpt_t_max   0.986
_shelx_res_checksum              1010
_shelx_hkl_checksum              88446