#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/94/1519492.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1519492
loop_
_publ_author_name
'Howell, Jim A. S.'
'Horton, Peter N.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C11H15AuClNOSi
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              891
_journal_year                    2002
_chemical_formula_sum            'C11 H15 Au Cl N O Si'
_chemical_formula_weight         437.75
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.669(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3830(12)
_cell_length_b                   6.2820(4)
_cell_length_c                   18.9017(16)
_cell_measurement_reflns_used    3366
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     1468.8(2)
_computing_cell_refinement
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       ' DENZO (Otwinowski and Minor, 1997)'
_computing_data_reduction
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans to fill Ewald Sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1461
_diffrn_reflns_av_sigmaI/netI    0.0991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20107
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    10.261
_exptl_absorpt_correction_T_max  0.9043
_exptl_absorpt_correction_T_min  0.2111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV Blessing (1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.624
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         3300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.0534
_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/[σ²(Fo²)+(0.0331P)²+1.2056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                1782
_reflns_number_total             3300
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            eCrystal-891.cif
_cod_data_source_block           s92
_cod_depositor_comments
;
Citation :
Howell, Jim A. S. and Horton, Peter N. and Hursthouse, Michael B. (2002) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/891)

More at:
http://ecrystals.chem.soton.ac.uk/891/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1519492
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'
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_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'
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
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) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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) .
