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_7004012
_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_moiety
'4(C12 H14 N3 O5 Re), H2 O, 0.5(H2 O), 0.5(H2 O)'
_chemical_formula_sum            'C48 H60 N12 O22 Re4'
_chemical_formula_weight         1901.88
_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                88.445(11)
_cell_angle_beta                 88.414(10)
_cell_angle_gamma                76.384(12)
_cell_formula_units_Z            2
_cell_length_a                   11.3584(15)
_cell_length_b                   14.756(2)
_cell_length_c                   19.845(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     3230.7(7)
_computing_cell_refinement       'CAD4 Software (Enraf-Nonius,1994) '
_computing_data_collection       'CAD4 Software (Enraf-Nonius,1994) '
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep3( Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12870
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.58
_diffrn_standards_interval_count 500
_diffrn_standards_interval_time  5200
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    7.549
_exptl_absorpt_correction_T_max  0.4212
_exptl_absorpt_correction_T_min  0.1273
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'psi-scan (North et al.,1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.601
_refine_diff_density_min         -1.558
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         12217
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0660P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                8694
_reflns_number_total             12217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802021c.txt
_cod_data_source_block           repzb_s
_cod_original_cell_volume        3230.7(8)
_cod_database_code               7004012