# Supplementary Material (ESI) for ChemComm
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 182/1636
 
data_(PPh4)[Re(S)(S4)(S2CNMe)]
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C26 H23 N P Re S7' 
_chemical_formula_weight          791.04 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.1246   0.1234 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Re'  'Re'  -1.0185   7.2310 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            ? 
_symmetry_space_group_name_H-M    ? 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
 
_cell_length_a                    11.0148(7) 
_cell_length_b                    19.6065(13) 
_cell_length_c                    13.6281(9) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  98.8910(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      2907.8(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     193(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.807 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1552 
_exptl_absorpt_coefficient_mu     4.755 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       193(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             18817 
_diffrn_reflns_av_R_equivalents   0.1019 
_diffrn_reflns_av_sigmaI/netI     0.1311 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -25 
_diffrn_reflns_limit_k_max        26 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        15 
_diffrn_reflns_theta_min          1.83 
_diffrn_reflns_theta_max          28.29 
_reflns_number_total              6944 
_reflns_number_gt                 4116 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          6944 
_refine_ls_number_parameters      325 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0947 
_refine_ls_R_factor_gt            0.0427 
_refine_ls_wR_factor_ref          0.1043 
_refine_ls_wR_factor_gt           0.0898 
_refine_ls_goodness_of_fit_ref    0.783 
_refine_ls_restrained_S_all       0.783 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Re1 Re 1.76875(2) 0.201358(13) 0.420754(19) 0.02520(9) Uani 1 1 d . . . 
S1 S 1.80149(17) 0.22106(9) 0.27655(13) 0.0357(4) Uani 1 1 d . . . 
S2 S 1.56786(16) 0.17815(9) 0.42004(13) 0.0311(4) Uani 1 1 d . . . 
S3 S 1.53642(18) 0.07172(9) 0.44590(14) 0.0384(4) Uani 1 1 d . . . 
S4 S 1.67528(18) 0.03087(9) 0.38588(15) 0.0412(5) Uani 1 1 d . . . 
S5 S 1.82479(17) 0.09038(9) 0.45544(14) 0.0375(4) Uani 1 1 d . . . 
S6 S 1.72073(16) 0.30712(9) 0.48712(14) 0.0351(4) Uani 1 1 d . . . 
S7 S 1.94087(16) 0.23292(10) 0.53520(13) 0.0339(4) Uani 1 1 d . . . 
C1 C 1.8757(6) 0.3141(4) 0.5520(5) 0.0344(17) Uani 1 1 d . . . 
C3 C 1.3003(6) 0.3724(3) 0.4881(5) 0.0295(15) Uani 1 1 d . . . 
C4 C 1.2135(7) 0.3970(4) 0.5420(6) 0.045(2) Uani 1 1 d . . . 
H4A H 1.1296 0.3993 0.5127 0.054 Uiso 1 1 calc R . . 
C5 C 1.2493(9) 0.4185(4) 0.6392(6) 0.058(2) Uani 1 1 d . . . 
H5A H 1.1898 0.4349 0.6770 0.069 Uiso 1 1 calc R . . 
C6 C 1.3721(9) 0.4158(4) 0.6809(6) 0.053(2) Uani 1 1 d . . . 
H6A H 1.3966 0.4305 0.7475 0.064 Uiso 1 1 calc R . . 
C7 C 1.4587(8) 0.3921(4) 0.6272(6) 0.052(2) Uani 1 1 d . . . 
H7A H 1.5429 0.3907 0.6559 0.062 Uiso 1 1 calc R . . 
C8 C 1.4220(7) 0.3699(4) 0.5302(6) 0.046(2) Uani 1 1 d . . . 
H8A H 1.4814 0.3530 0.4928 0.055 Uiso 1 1 calc R . . 
C9 C 1.1159(6) 0.3737(3) 0.3062(5) 0.0244(14) Uani 1 1 d . . . 
C10 C 1.1212(6) 0.4185(3) 0.2274(5) 0.0296(15) Uani 1 1 d . . . 
H10A H 1.1969 0.4264 0.2041 0.036 Uiso 1 1 calc R . . 
C11 C 1.0162(6) 0.4513(3) 0.1838(5) 0.0325(16) Uani 1 1 d . . . 
H11A H 1.0195 0.4820 0.1304 0.039 Uiso 1 1 calc R . . 
C12 C 0.9065(6) 0.4396(3) 0.2172(5) 0.0322(16) Uani 1 1 d . . . 
H12A H 0.8347 0.4631 0.1874 0.039 Uiso 1 1 calc R . . 
C13 C 0.8995(6) 0.3947(3) 0.2926(5) 0.0314(16) Uani 1 1 d . . . 
H13A H 0.8228 0.3867 0.3143 0.038 Uiso 1 1 calc R . . 
C14 C 1.0035(6) 0.3606(3) 0.3378(5) 0.0320(16) Uani 1 1 d . . . 
H14A H 0.9984 0.3288 0.3896 0.038 Uiso 1 1 calc R . . 
C15 C 1.2170(6) 0.2457(3) 0.3901(5) 0.0255(14) Uani 1 1 d . . . 
C16 C 1.1350(6) 0.2082(3) 0.3230(5) 0.0335(16) Uani 1 1 d . . . 
H16A H 1.0957 0.2291 0.2636 0.040 Uiso 1 1 calc R . . 
C17 C 1.1105(6) 0.1416(4) 0.3420(6) 0.0359(17) Uani 1 1 d . . . 
H17A H 1.0527 0.1169 0.2964 0.043 Uiso 1 1 calc R . . 
C18 C 1.1687(6) 0.1099(4) 0.4265(6) 0.0373(17) Uani 1 1 d . . . 
H18A H 1.1512 0.0635 0.4387 0.045 Uiso 1 1 calc R . . 
C19 C 1.2537(6) 0.1457(3) 0.4944(5) 0.0340(16) Uani 1 1 d . . . 
H19A H 1.2948 0.1237 0.5523 0.041 Uiso 1 1 calc R . . 
C20 C 1.2770(6) 0.2135(3) 0.4761(5) 0.0300(16) Uani 1 1 d . . . 
H20A H 1.3340 0.2384 0.5221 0.036 Uiso 1 1 calc R . . 
C21 C 1.3759(6) 0.3394(3) 0.2972(5) 0.0292(15) Uani 1 1 d . . . 
C22 C 1.4106(6) 0.2833(3) 0.2457(5) 0.0280(15) Uani 1 1 d . . . 
H22A H 1.3682 0.2412 0.2471 0.034 Uiso 1 1 calc R . . 
C23 C 1.5076(6) 0.2892(4) 0.1923(5) 0.0333(16) Uani 1 1 d . . . 
H23A H 1.5325 0.2508 0.1577 0.040 Uiso 1 1 calc R . . 
C24 C 1.5678(6) 0.3503(4) 0.1894(5) 0.0383(18) Uani 1 1 d . . . 
H24A H 1.6332 0.3543 0.1517 0.046 Uiso 1 1 calc R . . 
C25 C 1.5343(6) 0.4056(4) 0.2406(6) 0.0393(18) Uani 1 1 d . . . 
H25A H 1.5776 0.4474 0.2388 0.047 Uiso 1 1 calc R . . 
C26 C 1.4389(6) 0.4014(3) 0.2945(5) 0.0345(16) Uani 1 1 d . . . 
H26A H 1.4159 0.4400 0.3295 0.041 Uiso 1 1 calc R . . 
P1 P 1.25265(15) 0.33305(9) 0.36889(13) 0.0252(4) Uani 1 1 d . . . 
N1 N 1.9306(6) 0.3624(3) 0.5996(5) 0.0407(15) Uani 1 1 d . . . 
C2 C 1.8629(8) 0.4260(4) 0.6078(7) 0.061(2) Uani 1 1 d . . . 
H2A H 1.9169 0.4593 0.6465 0.092 Uiso 1 1 calc R . . 
H2B H 1.7918 0.4170 0.6412 0.092 Uiso 1 1 calc R . . 
H2C H 1.8346 0.4443 0.5413 0.092 Uiso 1 1 calc R . . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Re1 0.02326(14) 0.03209(15) 0.02062(13) 0.00093(13) 0.00454(9) 0.00245(13) 
S1 0.0358(10) 0.0508(11) 0.0217(9) 0.0021(8) 0.0083(7) 0.0001(8) 
S2 0.0245(9) 0.0367(9) 0.0326(10) 0.0037(8) 0.0058(7) 0.0011(7) 
S3 0.0435(12) 0.0372(10) 0.0353(11) 0.0021(8) 0.0087(9) -0.0062(8) 
S4 0.0471(12) 0.0347(10) 0.0402(11) -0.0042(9) 0.0019(9) 0.0027(9) 
S5 0.0367(11) 0.0346(10) 0.0392(11) 0.0002(8) -0.0007(8) 0.0084(8) 
S6 0.0288(9) 0.0372(10) 0.0396(10) -0.0062(8) 0.0057(8) 0.0039(7) 
S7 0.0267(9) 0.0450(10) 0.0289(10) -0.0001(8) 0.0012(7) 0.0038(8) 
C1 0.034(4) 0.055(5) 0.016(3) 0.005(3) 0.009(3) -0.005(3) 
C3 0.035(4) 0.025(3) 0.027(4) 0.001(3) -0.001(3) -0.001(3) 
C4 0.044(5) 0.057(5) 0.035(4) -0.011(4) 0.008(4) 0.001(4) 
C5 0.077(7) 0.066(6) 0.031(5) -0.010(4) 0.015(4) -0.004(5) 
C6 0.086(7) 0.036(4) 0.032(5) -0.006(4) -0.007(5) -0.014(4) 
C7 0.047(5) 0.055(5) 0.044(5) -0.006(4) -0.021(4) 0.003(4) 
C8 0.038(5) 0.055(5) 0.041(5) -0.006(4) -0.005(4) 0.005(4) 
C9 0.020(3) 0.028(3) 0.023(3) 0.000(3) -0.001(3) 0.001(3) 
C10 0.024(4) 0.038(4) 0.028(4) 0.010(3) 0.007(3) 0.005(3) 
C11 0.033(4) 0.035(4) 0.030(4) 0.010(3) 0.006(3) 0.009(3) 
C12 0.026(4) 0.040(4) 0.028(4) 0.001(3) -0.004(3) -0.001(3) 
C13 0.015(3) 0.047(4) 0.032(4) 0.007(3) 0.002(3) 0.000(3) 
C14 0.027(4) 0.039(4) 0.030(4) 0.006(3) 0.004(3) -0.002(3) 
C15 0.028(4) 0.029(4) 0.021(3) 0.002(3) 0.005(3) 0.003(3) 
C16 0.032(4) 0.041(4) 0.028(4) 0.006(3) 0.006(3) 0.001(3) 
C17 0.031(4) 0.035(4) 0.040(5) -0.009(3) 0.003(3) 0.001(3) 
C18 0.036(4) 0.032(4) 0.045(5) 0.003(4) 0.013(3) -0.003(3) 
C19 0.029(4) 0.042(4) 0.029(4) 0.009(3) 0.000(3) 0.001(3) 
C20 0.023(4) 0.039(4) 0.027(4) 0.001(3) 0.001(3) -0.002(3) 
C21 0.022(3) 0.037(4) 0.027(4) 0.005(3) 0.000(3) -0.002(3) 
C22 0.023(3) 0.034(4) 0.026(4) 0.004(3) -0.002(3) -0.002(3) 
C23 0.028(4) 0.048(5) 0.023(4) 0.001(3) 0.003(3) 0.007(3) 
C24 0.027(4) 0.055(5) 0.031(4) 0.007(4) -0.001(3) 0.003(3) 
C25 0.033(4) 0.035(4) 0.050(5) 0.013(4) 0.005(4) -0.004(3) 
C26 0.029(4) 0.034(4) 0.042(4) 0.006(3) 0.009(3) -0.001(3) 
P1 0.0231(9) 0.0299(9) 0.0226(9) 0.0019(8) 0.0031(7) 0.0000(7) 
N1 0.040(4) 0.041(4) 0.041(4) -0.007(3) 0.005(3) -0.012(3) 
C2 0.063(6) 0.056(5) 0.062(6) -0.017(5) -0.003(5) -0.011(5) 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Re1 S1 2.0882(17) . ? 
Re1 S2 2.2577(17) . ? 
Re1 S5 2.2911(18) . ? 
Re1 S7 2.3443(18) . ? 
Re1 S6 2.3550(17) . ? 
S2 S3 2.153(2) . ? 
S3 S4 2.009(3) . ? 
S4 S5 2.119(3) . ? 
S6 C1 1.802(7) . ? 
S7 C1 1.776(7) . ? 
C1 N1 1.248(8) . ? 
C3 C4 1.380(10) . ? 
C3 C8 1.375(10) . ? 
C3 P1 1.802(7) . ? 
C4 C5 1.388(11) . ? 
C5 C6 1.385(12) . ? 
C6 C7 1.371(12) . ? 
C7 C8 1.390(10) . ? 
C9 C14 1.396(9) . ? 
C9 C10 1.397(8) . ? 
C9 P1 1.798(6) . ? 
C10 C11 1.375(9) . ? 
C11 C12 1.375(9) . ? 
C12 C13 1.366(9) . ? 
C13 C14 1.386(9) . ? 
C15 C20 1.404(9) . ? 
C15 C16 1.392(9) . ? 
C15 P1 1.791(6) . ? 
C16 C17 1.366(9) . ? 
C17 C18 1.377(9) . ? 
C18 C19 1.399(9) . ? 
C19 C20 1.384(9) . ? 
C21 C22 1.390(9) . ? 
C21 C26 1.403(9) . ? 
C21 P1 1.795(7) . ? 
C22 C23 1.387(9) . ? 
C23 C24 1.373(9) . ? 
C24 C25 1.371(10) . ? 
C25 C26 1.374(9) . ? 
N1 C2 1.467(10) . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
S1 Re1 S2 110.18(7) . . ? 
S1 Re1 S5 106.84(7) . . ? 
S2 Re1 S5 92.41(7) . . ? 
S1 Re1 S7 109.74(7) . . ? 
S2 Re1 S7 138.36(6) . . ? 
S5 Re1 S7 87.08(7) . . ? 
S1 Re1 S6 106.28(7) . . ? 
S2 Re1 S6 84.31(6) . . ? 
S5 Re1 S6 145.73(7) . . ? 
S7 Re1 S6 73.66(6) . . ? 
S3 S2 Re1 112.14(9) . . ? 
S4 S3 S2 99.67(10) . . ? 
S3 S4 S5 100.74(11) . . ? 
S4 S5 Re1 105.35(9) . . ? 
C1 S6 Re1 90.2(2) . . ? 
C1 S7 Re1 91.2(2) . . ? 
N1 C1 S7 125.0(6) . . ? 
N1 C1 S6 131.2(6) . . ? 
S7 C1 S6 103.8(4) . . ? 
C4 C3 C8 120.1(7) . . ? 
C4 C3 P1 120.0(6) . . ? 
C8 C3 P1 119.4(6) . . ? 
C3 C4 C5 119.8(8) . . ? 
C4 C5 C6 119.7(8) . . ? 
C7 C6 C5 120.6(8) . . ? 
C6 C7 C8 119.3(8) . . ? 
C7 C8 C3 120.5(8) . . ? 
C14 C9 C10 119.8(6) . . ? 
C14 C9 P1 119.3(5) . . ? 
C10 C9 P1 120.8(5) . . ? 
C11 C10 C9 119.6(6) . . ? 
C12 C11 C10 120.2(6) . . ? 
C13 C12 C11 120.7(6) . . ? 
C12 C13 C14 120.5(6) . . ? 
C13 C14 C9 119.1(6) . . ? 
C20 C15 C16 119.0(6) . . ? 
C20 C15 P1 118.6(5) . . ? 
C16 C15 P1 122.4(5) . . ? 
C17 C16 C15 120.5(7) . . ? 
C16 C17 C18 120.6(7) . . ? 
C17 C18 C19 120.4(6) . . ? 
C20 C19 C18 119.1(6) . . ? 
C19 C20 C15 120.4(6) . . ? 
C22 C21 C26 119.8(6) . . ? 
C22 C21 P1 120.6(5) . . ? 
C26 C21 P1 119.5(5) . . ? 
C21 C22 C23 119.5(6) . . ? 
C24 C23 C22 120.2(7) . . ? 
C25 C24 C23 120.4(7) . . ? 
C24 C25 C26 120.9(7) . . ? 
C25 C26 C21 119.2(7) . . ? 
C21 P1 C15 111.0(3) . . ? 
C21 P1 C9 111.0(3) . . ? 
C15 P1 C9 108.2(3) . . ? 
C21 P1 C3 108.8(3) . . ? 
C15 P1 C3 107.7(3) . . ? 
C9 P1 C3 110.1(3) . . ? 
C1 N1 C2 118.2(7) . . ? 
 
_diffrn_measured_fraction_theta_max    0.961 
_diffrn_reflns_theta_full              28.29 
_diffrn_measured_fraction_theta_full   0.961 
_refine_diff_density_max    1.774 
_refine_diff_density_min   -1.464 
_refine_diff_density_rms    0.180