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_4327082
_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 H11 N2 O7 Re, C5 H5 N'
_chemical_formula_sum            'C24 H16 N3 O7 Re'
_chemical_formula_weight         644.61
_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                103.592(5)
_cell_angle_beta                 93.747(5)
_cell_angle_gamma                95.850(5)
_cell_formula_units_Z            2
_cell_length_a                   6.386(5)
_cell_length_b                   9.318(5)
_cell_length_c                   19.509(5)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.74
_cell_volume                     1117.7(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16744
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    5.474
_exptl_absorpt_correction_T_max  0.460
_exptl_absorpt_correction_T_min  0.368
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             624.0
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.142
_refine_diff_density_max         2.675
_refine_diff_density_min         -2.191
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5543
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0407P)^2^+2.6966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                5181
_reflns_number_total             5543
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic2013792_si_001_3.cif
_cod_data_source_block           quin-PY
_cod_database_code               4327082