Synthesis and Spectroscopic Properties of a Prototype Single Molecule Dual Imaging Agent Comprising a Heterobimetallic Rhenium-Gadolinium Complex
Thelma Koullourou; Louise S. Natrajan; Hiren Bhavsar; Simon J.A. Pope; Jianghua Feng; Johanna Narvainen; Rachel Shaw; Emma Scales; Risto Kauppinen; Alan M. Kenwright; Stephen Faulkner; Journal of the American Chemical Society 130 (2008) 2178–2179; doi:10.1021/ja710859p

data_4107453
_publ_section_title
;
 Synthesis and Spectroscopic Properties of a Prototype Single Molecule
 Dual Imaging Agent Comprising a Heterobimetallic Rhenium-Gadolinium
 Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2178
_journal_page_last               2179
_journal_paper_doi               10.1021/ja710859p
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C32 H54 N5 O6'
_chemical_formula_sum            'C34 H68 Br N6 Na O11'
_chemical_formula_weight         839.84
_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                81.12(3)
_cell_angle_beta                 79.24(3)
_cell_angle_gamma                84.00(3)
_cell_formula_units_Z            2
_cell_length_a                   10.112(2)
_cell_length_b                   10.838(2)
_cell_length_c                   20.948(4)
_cell_measurement_reflns_used    10928
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.21
_cell_volume                     2221.6(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Daresbury SRS Station 9.8'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.69057
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0965
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21914
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  0.9248
_exptl_absorpt_correction_T_min  0.8735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       cube
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         10902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0707
_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^)+(0.1390P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2014
_refine_ls_wR_factor_ref         0.2205
_reflns_number_gt                8314
_reflns_number_total             10902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja710859p-file002.cif
_cod_data_source_block           HBLPY
_cod_original_cell_volume        2221.6(7)
_cod_database_code               4107453