Sodium [2-(mercaptomethylcarbonylamino)-<i>N</i>-(2-mercaptophenyl)ethanamide(4{-})-κ^4^<i>S</i>,<i>N</i>,<i>N</i>',<i>S</i>']oxorhenate(V) monohydrate
Le Gal, Julien; Benoist, Éric; Gressier, Marie; Bélanger-Gariépy, Francine; Beauchamp, André L.; Acta Crystallographica Section E 63 (2007) m647–m649; doi:10.1107/S1600536807003935

data_2212501
_publ_section_title
;Sodium
 [2-(mercaptomethylcarbonylamino)-<i>N</i>-(2-mercaptophenyl)ethanamide(4{-})-\k^4^<i>S</i>,<i>N</i>,<i>N</i>',<i>S</i>']oxorhenate(V)
 monohydrate
;
_journal_coeditor_code           CF2081
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m647
_journal_page_last               m649
_journal_paper_doi               10.1107/S1600536807003935
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Na [Re (C10 H8 N2 O2 S2) O], H2 O'
_chemical_formula_moiety         'Na +, C10 H8 N2 O3 Re S2 -, H2 O'
_chemical_formula_sum            'C10 H10 N2 Na O4 Re S2'
_chemical_formula_weight         495.51
_chemical_name_systematic
;
Sodium [2-(mercaptomethylcarbonylamino)-N-(2-mercaptophenyl)ethanamide(4-)-
\k^4^S,N,N',S']oxorhenate(V) monohydrate
;
_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                103.1110(10)
_cell_angle_beta                 111.1460(10)
_cell_angle_gamma                100.4260(10)
_cell_formula_units_Z            2
_cell_length_a                   7.94880(10)
_cell_length_b                   9.56230(10)
_cell_length_c                   10.03200(10)
_cell_measurement_reflns_used    7770
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.65
_cell_measurement_theta_min      4.96
_cell_volume                     663.016(15)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker SMART 2K/Platform'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7982
_diffrn_reflns_theta_full        72.65
_diffrn_reflns_theta_max         72.65
_diffrn_reflns_theta_min         4.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    21.341
_exptl_absorpt_correction_T_max  0.147
_exptl_absorpt_correction_T_min  0.043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         6.276
_refine_diff_density_min         -2.904
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0833P)^2^+6.3732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                2504
_reflns_number_total             2524
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2081.cif
_cod_data_source_block           I
_cod_database_code               2212501
_cod_database_fobs_code          2212501