Chemistry and Radiochemistry of Arsenic, Rhenium and Rhodium Isotopes Relevant to Radiopharmaceutical Applications: Development of High Specific Activity Radionuclides for Imaging and Treatment
Feng, Yutian; Phelps, Tim E.; Carroll, Valerie; Gallazzi, Fabio; Sieckman, Gary; Hoffman, Timothy J.; Barnes, Charles L.; Ketring, Alan R.; Hennkens, Heather M.; Jurisson, Silvia; Dalton Trans.  (2017) –; doi:10.1039/C7DT02407J

data_7044295
_publ_section_title
;
 Chemistry and Radiochemistry of Arsenic, Rhenium and Rhodium Isotopes
 Relevant to Radiopharmaceutical Applications: Development of High
 Specific Activity Radionuclides for Imaging and Treatment
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02407J
_journal_year                    2017
_chemical_formula_moiety         'C6 H11 As O3'
_chemical_formula_sum            'C6 H11 As O3'
_chemical_formula_weight         206.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-01 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.272(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0059(10)
_cell_length_b                   11.602(2)
_cell_length_c                   10.6270(18)
_cell_measurement_reflns_used    4816
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     739.9(2)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8432
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_min         2.600
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    4.537
_exptl_absorpt_correction_T_max  0.55
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 G\"ottingen, Germany).
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_description       Rod
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+0.4585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0555
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1568
_reflns_number_total             1691
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02407j2.cif
_cod_data_source_block           20141026Feng
_cod_database_code               7044295
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.210
_shelx_estimated_absorpt_t_max   0.549
_shelx_res_checksum              72494