Thiourea Derivatives as Chelating Agents for Bioconjugation of Rhenium and Technetium
Castillo Gomez, Juan Daniel; Hagenbach, Adelheid; Gerling, Ulla; Koksch, Beate; Beindorff, Nicola; Brenner, Winfried; Abram, Ulrich; Dalton Trans.  (2017) –; doi:10.1039/C7DT01834G

data_7043397
_publ_section_title
;
 Thiourea Derivatives as Chelating Agents for Bioconjugation of Rhenium
 and Technetium
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01834G
_journal_year                    2017
_chemical_formula_moiety         'C18 H20 N5 O6 S Tc, H2 O'
_chemical_formula_sum            'C18 H22 N5 O7 S Tc'
_chemical_formula_weight         550.47
_chemical_name_common            JC419
_chemical_name_systematic
'[(Z)-11-carboxy-1-morpholino-6,9-dioxo-3-phenyl-1-thioxo-2,4,7,10-tetraazaundec-2-ene-4,7,10-triido]oxidotechnetium(V)}monohydrate'
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-05-01 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.84(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.291(1)
_cell_length_b                   10.494(2)
_cell_length_c                   19.742(2)
_cell_measurement_reflns_used    7104
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.66
_cell_measurement_theta_min      3.40
_cell_volume                     2129.4(5)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    ORTEP
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'STOE IPDS T2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.1235
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16677
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.321
_diffrn_reflns_theta_min         3.400
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.0074(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.825
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         5730
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.825
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0635P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1295
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2911
_reflns_number_total             5730
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01834g1.cif
_cod_data_source_block           TcOMorph
_cod_database_code               7043397
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              11835