[2-Carboxy-2,2',2''-nitrilotris(ethanethiolato)-κ^4^<i>N</i>,<i>S</i>,<i>S</i>',<i>S</i>''](triphenylphosphine-κ<i>P</i>)rhenium(III) acetone solvate
Eik Schiller; Werner Kraus; Günter Reck; Hartmut Spies; Hans-Jürgen Pietzsch; Acta Crystallographica Section E 61 (2005) m1373–m1375; doi:10.1107/S1600536805018660

data_2206143
_publ_section_title
;[2-Carboxy-2,2',2''-nitrilotris(ethanethiolato)-\k^4^<i>N</i>,<i>S</i>,<i>S</i>',<i>S</i>''](triphenylphosphine-\k<i>P</i>)rhenium(III)
 acetone solvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1373
_journal_page_last               m1375
_journal_paper_doi               10.1107/S1600536805018660
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Re (C7 H12 N O2 S3) (C18 H15 P)] , C3 H6 O'
_chemical_formula_moiety         'C25 H27 N O2 P Re S3 , C3 H6 O'
_chemical_formula_sum            'C28 H33 N O3 P Re S3'
_chemical_formula_weight         744.90
_chemical_name_systematic
;
[2-Carboxy-2,2',2''-nitrilotris(ethanethiolato)-
\k^4^N,S,S',S''](triphenylphosphine-\kP)rhenium(III) acetone solvate
;
_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           SHELXL97
_cell_angle_alpha                112.231(5)
_cell_angle_beta                 96.527(6)
_cell_angle_gamma                90.078(6)
_cell_formula_units_Z            2
_cell_length_a                   9.624(6)
_cell_length_b                   12.811(7)
_cell_length_c                   13.392(9)
_cell_measurement_reflns_used    928
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.85
_cell_volume                     1516.7(16)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7570
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.294
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.460
_refine_diff_density_min         -2.022
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5244
_refine_ls_number_restraints     155
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0737
_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^)+(0.1647P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2027
_refine_ls_wR_factor_ref         0.2140
_reflns_number_gt                4168
_reflns_number_total             5244
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6427.cif
_cod_data_source_block           I
_cod_original_cell_volume        1516.8(17)
_cod_database_code               2206143
_cod_database_fobs_code          2206143