Synthesis and Characterization of Rhenium(V) Oxo Complexes with N-[N-(3-Diphenylphosphinopropionyl)glycyl]cysteine Methyl Ester. X-ray Crystal Structure of {ReO[Ph2P(CH2)2C(O)-Gly-Cys-OMe(P,N,N,S)]}
Roberta Visentin; Raffaella Rossin; Maria Cecilia Giron; Alessandro Dolmella; Giuliano Bandoli; Ulderico Mazzi; Inorganic Chemistry 42 (2003) 950–959; doi:10.1021/ic025859r

data_4313149
_publ_section_title
;
 Synthesis and Characterization of Rhenium(V) Oxo Complexes with
 N-[N-(3-Diphenylphosphinopropionyl)glycyl]cysteine Methyl Ester. X-ray
 Crystal Structure of {ReO[Ph2P(CH2)2C(O)-Gly-Cys-OMe(P,N,N,S)]}
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              950
_journal_page_last               959
_journal_paper_doi               10.1021/ic025859r
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C21 H23 N2 O5 P Re S'
_chemical_formula_weight         632.64
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.48(3)
_cell_angle_beta                 109.06(3)
_cell_angle_gamma                102.81(3)
_cell_formula_units_Z            2
_cell_length_a                   9.828(2)
_cell_length_b                   11.163(2)
_cell_length_c                   11.641(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      7.7
_cell_volume                     1085.7(6)
_computing_cell_refinement       'P3/P4-PC vers.4.27 (Nicolet, 1991)'
_computing_data_collection       'P3/P4-PC vers.4.27 (Nicolet, 1991)'
_computing_data_reduction        'P3-P4-PC vers.4.27 (Nicolet, 1991)'
_computing_molecular_graphics    'SHELXTL NT vers.5.10 (Sheldrick, 1999)'
_computing_publication_material  'SHELXTL NT vers.5.10 (Sheldrick, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL NT vers.5.10 (Sheldrick, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nicolet Siemens R3m/V'
_diffrn_measurement_method       theta-2theta
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4966
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.33
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.803
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   'psi-scans method'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prisms'
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.561
_refine_diff_density_min         -2.146
_refine_diff_density_rms         0.226
_refine_ls_extinction_coef       0.0000(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          1.303
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0949P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                4142
_reflns_number_total             4966
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025859r_s1.cif
_cod_data_source_block           gb8
_cod_original_cell_volume        1085.7(4)
_cod_database_code               4313149