Comparative Studies of Substitution Reactions of Rhenium(I) Dicarbonyl-Nitrosyl and Tricarbonyl Complexes in Aqueous Media
Niklaus Marti; Bernhard Spingler; Frank Breher; Roger Schibli; Inorganic Chemistry 44 (2005) 6082–6091; doi:10.1021/ic050442h

data_4309422
_publ_contact_author_address
;
Department of Chemistry and Applied Biosciences
ETH Hoenggerberg
Wolgang-Pauli Str.
CH-8093 Zuerich
Switzerland
;
_publ_contact_author_email       roger.schibli@pharma.ethz.ch
_publ_contact_author_fax         '(+41) 44 633 13 67'
_publ_contact_author_name        'Prof. Dr. Roger Schibli'
_publ_section_title
;
Comparative Studies of Substitution Reactions of Rhenium(I)
Dicarbonyl-Nitrosyl and Tricarbonyl Complexes in Aqueous Media
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6082
_journal_page_last               6091
_journal_paper_doi               10.1021/ic050442h
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C13 H11 N2 O7 Re'
_chemical_formula_sum            'C13 H11 N2 O7 Re'
_chemical_formula_weight         493.44
_chemical_name_common            Re(PADA)tricarbony
_chemical_name_systematic
; 
Tricarbonyl-picolylaminediaceticacid-rhenium
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.5670(12)
_cell_length_b                   13.1451(11)
_cell_length_c                   14.8647(12)
_cell_measurement_temperature    200(2)
_cell_volume                     2846.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex with CCD'
_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  0.0807
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14668
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    8.579
_exptl_absorpt_correction_T_max  0.6271
_exptl_absorpt_correction_T_min  0.2788
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.263
_refine_diff_density_min         -2.706
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2431
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+2.8658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                1874
_reflns_number_total             2431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050442h__5.cif
_cod_data_source_block           7
_cod_original_sg_symbol_Hall     -P2ac2ab
_cod_database_code               4309422