Tuning the Reactivity in Classic Low-Spin d6 Rhenium(I) Tricarbonyl Radiopharmaceutical Synthon by Selective Bidentate Ligand Variation (L,L'-Bid; L,L'=N,N', N,O, and O,O' Donor Atom Sets) in fac-[Re(CO)3(L,L'-Bid)(MeOH)]n Complexes
Marietjie Schutte; Gerdus Kemp; Hendrik G. Visser; Andreas Roodt; Inorganic Chemistry 50 (2011) 12486–12498; doi:10.1021/ic2013792

data_4327083
_publ_section_title
;
 Tuning the Reactivity in Classic Low-Spin d6 Rhenium(I) Tricarbonyl
 Radiopharmaceutical Synthon by Selective Bidentate Ligand Variation
 (L,L'-Bid; L,L'=N,N', N,O, and O,O' Donor Atom Sets) in
 fac-[Re(CO)3(L,L'-Bid)(MeOH)]n Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12486
_journal_page_last               12498
_journal_paper_doi               10.1021/ic2013792
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C19 H13 O6.98 Re, C H4 O'
_chemical_formula_sum            'C20 H17 O7.98 Re'
_chemical_formula_weight         571.54
_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                94.173(5)
_cell_angle_beta                 95.504(5)
_cell_angle_gamma                102.569(5)
_cell_formula_units_Z            2
_cell_length_a                   7.551(5)
_cell_length_b                   9.768(5)
_cell_length_c                   13.373(5)
_cell_measurement_reflns_used    7862
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.52
_cell_volume                     953.8(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16422
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    6.416
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.183
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_description       Plate
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.361
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.024
_refine_diff_density_max         1.931
_refine_diff_density_min         -1.850
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0285
_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^)+(0.0326P)^2^+1.4241P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                4181
_reflns_number_total             4696
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic2013792_si_001_4.cif
_cod_data_source_block           Flav-MeOH
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C20 H17 O7.98 Re '
_cod_database_code               4327083