Rhenium and Technetium Complexes with Pentadentate Thiocarbamoylbenzamidines: Steps toward Bioconjugation.
Nguyen, Hung Huy; Pham, Chien Thang; Abram, Ulrich; Inorganic chemistry 54 (2015) 5949–5959; doi:10.1021/acs.inorgchem.5b00769

data_4343086
_publ_section_title
;
 Rhenium and Technetium Complexes with Pentadentate
 Thiocarbamoylbenzamidines: Steps toward Bioconjugation.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5949
_journal_page_last               5959
_journal_paper_doi               10.1021/acs.inorgchem.5b00769
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C23 H25 N4 O5 S Tc'
_chemical_formula_sum            'C23 H25 N4 O5 S Tc'
_chemical_formula_weight         567.53
_chemical_name_common            '[TcL10]'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 100.286(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.213(2)
_cell_length_b                   7.1873(10)
_cell_length_c                   20.453(2)
_cell_measurement_reflns_used    10842
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.46
_cell_measurement_theta_min      2.57
_cell_volume                     4659.3(9)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.1119
_diffrn_reflns_av_sigmaI/netI    0.1213
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20479
_diffrn_reflns_theta_full        29.22
_diffrn_reflns_theta_max         29.22
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0.5
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.561
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.00176(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0720P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                3818
_reflns_number_total             6270
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00769_si_001.cif
_cod_data_source_block           TcOpenta
_cod_depositor_comments
'Adding full bibliography for 4343085--4343087.cif.'
_cod_original_cell_volume        4659.2(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4343086