Rhenium and technetium complexes bearing quinazoline derivatives: progress towards a 99mTc biomarker for EGFR-TK imaging
Fernandes, Célia; Santos, Isabel C.; Santos, I.; Pietzsch, Hans-Jurgen; Kunstler, Jens-Uwe; Kraus, Werner; Rey, Ana; Margaritis, Nikos; Bourkoula, Athanasia; Chiotellis, Aris; Paravatou-Petsotas, Maria; Pirmettis, Ioannis; Dalton Transactions  (2008) 3215–3225; doi:10.1039/b802021c

data_7004011
_publ_section_title
;
 Rhenium and technetium complexes bearing quinazoline derivatives:
 progress towards a 99mTc biomarker for EGFR-TK imaging
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              3215
_journal_page_last               3225
_journal_paper_doi               10.1039/b802021c
_journal_year                    2008
_chemical_formula_sum            'C24 H28 Br N6 O2 Re S3'
_chemical_formula_weight         794.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.294(19)
_cell_angle_beta                 91.37(3)
_cell_angle_gamma                105.35(2)
_cell_formula_units_Z            2
_cell_length_a                   7.806(11)
_cell_length_b                   11.379(19)
_cell_length_c                   16.234(17)
_cell_measurement_reflns_used    2543
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.685
_cell_measurement_theta_min      2.515
_cell_volume                     1390(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  SMART-APEX
_diffrn_measurement_method       omega-scan
_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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0772
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6811
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    6.071
_exptl_absorpt_correction_T_max  0.374
_exptl_absorpt_correction_T_min  0.254
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.268
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4231
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                3318
_reflns_number_total             4231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802021c.txt
_cod_data_source_block           rhenium_complex_8
_cod_original_cell_volume        1389(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004011