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_4327080
_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         'C15 H10 N2 O4 Re, 0.5(C12 H8 N2), N O3'
_chemical_formula_sum            'C21 H14 N4 O7 Re'
_chemical_formula_weight         620.56
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.675(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   10.917(5)
_cell_length_b                   11.269(5)
_cell_length_c                   17.271(5)
_cell_measurement_reflns_used    5224
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      0.990
_cell_volume                     2124.6(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14718
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    5.772
_exptl_absorpt_correction_T_max  0.595
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.845
_refine_diff_density_min         -1.300
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         5224
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                3777
_reflns_number_total             5278
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic2013792_si_001_1.cif
_cod_data_source_block           phen-H2O
_cod_original_sg_symbol_Hall     '-P 2yac '
_cod_database_code               4327080