A model radiopharmaceutical agent targeted to translocator protein 18 kDa (TSPO).
Piccinonna, Sara; Margiotta, Nicola; Denora, Nunzio; Iacobazzi, Rosa Maria; Pacifico, Concetta; Trapani, Giuseppe; Natile, Giovanni; Dalton transactions (Cambridge, England : 2003) 42 (2013) 10112–10115; doi:10.1039/c3dt51152a

data_7021570
_publ_section_title
;
 A model radiopharmaceutical agent targeted to translocator protein 18 kDa
 (TSPO).
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10112
_journal_page_last               10115
_journal_paper_doi               10.1039/c3dt51152a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C21 H20 Br Cl2 N4 O4 Re S'
_chemical_formula_sum            'C21 H20 Br Cl2 N4 O4 Re S'
_chemical_formula_weight         761.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.115(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5111(4)
_cell_length_b                   27.2939(15)
_cell_length_c                   12.9838(7)
_cell_measurement_reflns_used    49884
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      1.49
_cell_volume                     2635.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    sir2004
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\f and \w'
_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  0.0433
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            49884
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.444
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; G. M. Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       elongated
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.840
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.031
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+5.0035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                4610
_reflns_number_total             5403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51152a.txt
_cod_data_source_block           dea490
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7021570