 
data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C11 H15 Au Cl N O Si'
_chemical_formula_weight          437.75
 
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'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si'  'Si'   0.0817   0.0704
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.1484   0.1585
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Au'  'Au'  -2.0133   8.8022
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    P2(1)/n
_symmetry_space_group_name_hall   '-P 2yn'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
 
_cell_length_a                    12.3830(12)
_cell_length_b                    6.2820(4)
_cell_length_c                    18.9017(16)
_cell_angle_alpha                 90.00
_cell_angle_beta                  92.669(3)
_cell_angle_gamma                 90.00
_cell_volume                      1468.8(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     3366
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Needle
_exptl_crystal_colour             Colourless
_exptl_crystal_size_max           0.22
_exptl_crystal_size_mid           0.02
_exptl_crystal_size_min           0.01
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.980
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              824
_exptl_absorpt_coefficient_mu     10.261
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.2111
_exptl_absorpt_correction_T_max   0.9043
_exptl_absorpt_process_details    'SORTAV Blessing (1997)'
 
_exptl_special_details
;
 PLEASE NOTE cell_measurement_ fields are not relevant to area detector data,
 the entire data set is used to refine the cell, which is indexed from all
 observed reflections in a 10 degree phi range.
;
 
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Nonius KappaCCD Area Detector'
_diffrn_measurement_method        'φ and ω scans to fill Ewald Sphere'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             20107
_diffrn_reflns_av_R_equivalents   0.1461
_diffrn_reflns_av_sigmaI/netI     0.0991
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -8
_diffrn_reflns_limit_k_max        7
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_limit_l_max        24
_diffrn_reflns_theta_min          3.29
_diffrn_reflns_theta_max          27.49
_reflns_number_total              3300
_reflns_number_gt                 1782
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection
' DENZO (Otwinowski and Minor, 1997)'
_computing_cell_refinement        
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction         
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997a)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)' 
_computing_molecular_graphics     'PLATON (Spek, 1990)'
_computing_publication_material   ? 
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0331P)²+1.2056P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          3300
_refine_ls_number_parameters      148
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1374
_refine_ls_R_factor_gt            0.0534
_refine_ls_wR_factor_ref          0.1090
_refine_ls_wR_factor_gt           0.0897
_refine_ls_goodness_of_fit_ref    1.010
_refine_ls_restrained_S_all       1.010
_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
C1 C -0.0139(9) 0.7849(16) 0.9088(5) 0.078(3) Uani 1 1 d . . .
C2 C -0.1255(8) 1.1160(14) 0.8809(5) 0.067(2) Uani 1 1 d . . .
C3 C -0.2011(9) 1.1832(17) 0.9272(5) 0.090(3) Uani 1 1 d . . .
H3 H -0.2122 1.1051 0.9693 0.108 Uiso 1 1 calc R . .
C4 C -0.2606(9) 1.3643(18) 0.9122(6) 0.094(3) Uani 1 1 d . . .
H4 H -0.3112 1.4142 0.9446 0.113 Uiso 1 1 calc R . .
C5 C -0.2464(9) 1.4723(15) 0.8502(6) 0.085(3) Uani 1 1 d . . .
H5 H -0.2879 1.5965 0.8395 0.102 Uiso 1 1 calc R . .
C6 C -0.1718(8) 1.4007(15) 0.8032(5) 0.078(3) Uani 1 1 d . . .
H6 H -0.1631 1.4766 0.7603 0.094 Uiso 1 1 calc R . .
C7 C -0.1094(7) 1.2203(13) 0.8173(4) 0.064(2) Uani 1 1 d . . .
C8 C -0.0267(9) 1.1444(16) 0.7689(5) 0.087(3) Uani 1 1 d . . .
H8A H 0.0460 1.1666 0.7918 0.104 Uiso 1 1 calc R . .
H8B H -0.0364 0.9897 0.7611 0.104 Uiso 1 1 calc R . .
C9 C 0.0531(10) 1.6412(18) 0.6663(9) 0.154(6) Uani 1 1 d . . .
H9A H -0.0135 1.6907 0.6416 0.231 Uiso 1 1 calc R . .
H9B H 0.1157 1.7063 0.6449 0.231 Uiso 1 1 calc R . .
H9C H 0.0524 1.6817 0.7164 0.231 Uiso 1 1 calc R . .
C10 C 0.1988(9) 1.2645(18) 0.6900(8) 0.134(5) Uani 1 1 d . . .
H10A H 0.2162 1.3218 0.7374 0.201 Uiso 1 1 calc R . .
H10B H 0.2520 1.3154 0.6571 0.201 Uiso 1 1 calc R . .
H10C H 0.2004 1.1086 0.6917 0.201 Uiso 1 1 calc R . .
C11 C 0.0291(12) 1.262(2) 0.5682(6) 0.157(6) Uani 1 1 d . . .
H11A H 0.0233 1.1068 0.5678 0.235 Uiso 1 1 calc R . .
H11B H 0.0863 1.3067 0.5372 0.235 Uiso 1 1 calc R . .
H11C H -0.0398 1.3247 0.5511 0.235 Uiso 1 1 calc R . .
N1 N -0.0653(7) 0.9321(13) 0.8959(4) 0.072(2) Uani 1 1 d . . .
O1 O -0.0319(6) 1.2467(12) 0.7045(3) 0.104(2) Uani 1 1 d . . .
Si1 Si 0.0620(2) 1.3547(4) 0.65929(15) 0.0764(8) Uani 1 1 d . . .
Cl1 Cl 0.1802(3) 0.2465(4) 0.93419(15) 0.1033(9) Uani 1 1 d . . .
Au1 Au 0.07350(3) 0.53557(6) 0.92393(2) 0.07595(19) Uani 1 1 d . . .
 
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
C1 0.083(8) 0.081(7) 0.071(6) 0.009(5) 0.003(5) 0.014(6)
C2 0.058(6) 0.078(6) 0.063(6) -0.007(5) -0.007(5) 0.002(5)
C3 0.087(8) 0.109(8) 0.075(7) 0.010(6) 0.007(6) 0.006(7)
C4 0.081(8) 0.110(8) 0.091(8) -0.012(6) 0.001(6) 0.020(7)
C5 0.069(7) 0.093(7) 0.092(8) 0.003(6) -0.016(6) 0.010(6)
C6 0.073(7) 0.088(7) 0.074(6) 0.004(5) -0.001(6) 0.003(6)
C7 0.067(7) 0.070(5) 0.055(5) -0.003(4) 0.003(5) -0.003(5)
C8 0.091(8) 0.107(7) 0.063(6) 0.006(5) 0.016(6) 0.011(6)
C9 0.088(10) 0.087(8) 0.286(19) -0.040(10) 0.000(11) 0.018(7)
C10 0.079(9) 0.115(9) 0.209(14) 0.005(9) 0.028(10) 0.020(7)
C11 0.203(17) 0.186(14) 0.085(9) -0.013(8) 0.032(10) -0.037(13)
N1 0.071(6) 0.079(5) 0.068(5) 0.003(4) 0.005(4) -0.009(5)
O1 0.083(5) 0.164(7) 0.066(4) 0.030(4) 0.002(4) -0.008(5)
Si1 0.079(2) 0.0685(15) 0.0825(18) -0.0033(13) 0.0137(16) 0.0018(14)
Cl1 0.114(3) 0.0877(17) 0.109(2) 0.0084(14) 0.0159(18) 0.0212(16)
Au1 0.0813(3) 0.0715(3) 0.0752(3) 0.00848(18) 0.0051(2) -0.0003(2)
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N1 1.143(11) . ?
C1 Au1 1.917(10) . ?
C2 C3 1.377(12) . ?
C2 C7 1.393(11) . ?
C2 N1 1.396(12) . ?
C3 C4 1.377(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.482(11) . ?
C8 O1 1.376(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 Si1 1.808(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Si1 1.853(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si1 1.845(12) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
O1 Si1 1.623(7) . ?
Cl1 Au1 2.249(3) . ?
 
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
N1 C1 Au1 176.3(8) . . ?
C3 C2 C7 122.2(9) . . ?
C3 C2 N1 119.8(8) . . ?
C7 C2 N1 117.8(8) . . ?
C4 C3 C2 119.7(9) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 119.8(10) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.1(10) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 121.5(9) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C2 116.6(8) . . ?
C6 C7 C8 122.5(8) . . ?
C2 C7 C8 120.8(8) . . ?
O1 C8 C7 113.0(9) . . ?
O1 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
O1 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 N1 C2 178.2(10) . . ?
C8 O1 Si1 131.0(7) . . ?
O1 Si1 C9 109.2(5) . . ?
O1 Si1 C11 103.1(5) . . ?
C9 Si1 C11 111.7(7) . . ?
O1 Si1 C10 112.0(5) . . ?
C9 Si1 C10 109.8(6) . . ?
C11 Si1 C10 110.8(7) . . ?
C1 Au1 Cl1 176.1(3) . . ?
 
_diffrn_measured_fraction_theta_max    0.980
_diffrn_reflns_theta_full              27.49
_diffrn_measured_fraction_theta_full   0.980
_refine_diff_density_max    0.624
_refine_diff_density_min   -1.045
_refine_diff_density_rms    0.122
