#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1100859.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_1100859
_chemical_formula_sum      'C21 H24 Au Cl N2'
_chemical_formula_weight          536.84
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'
 '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            Orthorhombic
_symmetry_space_group_name_H-M    Fdd2
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z'
 'x+1/4, -y+1/4, z+1/4'
 '-x+1/4, y+1/4, z+1/4'
 'x, y+1/2, z+1/2'
 '-x, -y+1/2, z+1/2'
 'x+1/4, -y+3/4, z+3/4'
 '-x+1/4, y+3/4, z+3/4'
 'x+1/2, y, z+1/2'
 '-x+1/2, -y, z+1/2'
 'x+3/4, -y+1/4, z+3/4'
 '-x+3/4, y+1/4, z+3/4'
 'x+1/2, y+1/2, z'
 '-x+1/2, -y+1/2, z'
 'x+3/4, -y+3/4, z+1/4'
 '-x+3/4, y+3/4, z+1/4'
_cell_length_a                    14.7275(5)
_cell_length_b                    28.8178(9)
_cell_length_c                    9.7016(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      4117.5(2)
_cell_formula_units_Z             8
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     18538
_cell_measurement_theta_min       2.612
_cell_measurement_theta_max       35.068
_exptl_crystal_description        needle
_exptl_crystal_colour             colorless
_exptl_crystal_size_max           0.30
_exptl_crystal_size_mid           0.25
_exptl_crystal_size_min           0.20
_exptl_crystal_density_meas       0
_exptl_crystal_density_diffrn     1.732
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2080
_exptl_absorpt_coefficient_mu     7.281
_exptl_absorpt_correction_type    empirical
_exptl_absorpt_correction_T_min   0.627756
_exptl_absorpt_correction_T_max   0.892117
_exptl_absorpt_process_details    ?
_diffrn_ambient_temperature       150(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   'CCD area detector'
_diffrn_measurement_method        'phi and omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             21578
_diffrn_reflns_av_R_equivalents   0.0295
_diffrn_reflns_av_sigmaI/netI     0.0198
_diffrn_reflns_limit_h_min        -23
_diffrn_reflns_limit_h_max        23
_diffrn_reflns_limit_k_min        -45
_diffrn_reflns_limit_k_max        45
_diffrn_reflns_limit_l_min        -15
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_theta_min          2.61
_diffrn_reflns_theta_max          35.10
_reflns_number_total              4415
_reflns_number_gt                 4093
_reflns_threshold_expression      >2sigma(I)
_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^)+(0.0152P)^2^+11.6731P] 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      SHELXL
_refine_ls_extinction_coef        0.000122(15)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.057(6)
_refine_ls_number_reflns          4415
_refine_ls_number_parameters      164
_refine_ls_number_restraints      106
_refine_ls_R_factor_all           0.0184
_refine_ls_R_factor_gt            0.0161
_refine_ls_wR_factor_ref          0.0396
_refine_ls_wR_factor_gt           0.0387
_refine_ls_goodness_of_fit_ref    1.094
_refine_ls_restrained_S_all       1.082
_refine_ls_shift/su_max           0.018
_refine_ls_shift/su_mean          0.001
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
Au1 Au 0.0000 0.0000 0.73805(2) 0.01692(3) Uani 1 2 d SU . .
C1 C 0.0000 0.0000 0.5320(5) 0.0172(7) Uani 1 2 d SU . .
Cl1 Cl 0.0000 0.0000 0.97263(12) 0.0285(3) Uani 1 2 d SU . .
N2 N 0.05778(12) -0.02277(6) 0.44997(18) 0.0175(3) Uani 1 1 d U . .
C3 C 0.03656(15) -0.01455(8) 0.3127(2) 0.0207(3) Uani 1 1 d U . .
H3 H 0.0694(19) -0.0280(10) 0.231(3) 0.016(6) Uiso 1 1 d . . .
C4 C 0.13181(13) -0.05051(7) 0.5009(2) 0.0175(3) Uani 1 1 d U . .
C5 C 0.11634(14) -0.09706(8) 0.5314(2) 0.0197(3) Uani 1 1 d U . .
C6 C 0.18719(16) -0.12222(8) 0.5914(3) 0.0242(4) Uani 1 1 d U . .
H6 H 0.180(2) -0.1539(12) 0.609(4) 0.023(8) Uiso 1 1 d . . .
C7 C 0.27123(16) -0.10150(9) 0.6179(3) 0.0260(4) Uani 1 1 d U . .
C8 C 0.28441(16) -0.05564(9) 0.5823(3) 0.0257(4) Uani 1 1 d U . .
H8 H 0.336(3) -0.0436(14) 0.597(4) 0.037(10) Uiso 1 1 d . . .
C9 C 0.21526(16) -0.02875(8) 0.5239(2) 0.0223(4) Uani 1 1 d U . .
C10 C 0.02676(17) -0.11994(9) 0.5004(3) 0.0288(5) Uani 1 1 d U . .
H10A H 0.012(3) -0.118(2) 0.409(7) 0.059(15) Uiso 1 1 d . . .
H10B H -0.025(3) -0.0988(17) 0.531(5) 0.053(13) Uiso 1 1 d . . .
H10C H 0.023(3) -0.1480(19) 0.522(6) 0.058(14) Uiso 1 1 d . . .
C11 C 0.3464(2) -0.12882(14) 0.6860(4) 0.0403(7) Uani 1 1 d U . .
H11A H 0.333(4) -0.1398(17) 0.759(7) 0.064(16) Uiso 1 1 d . . .
H11B H 0.397(4) -0.1129(18) 0.704(6) 0.070(17) Uiso 1 1 d . . .
H11C H 0.358(5) -0.153(3) 0.639(7) 0.11(2) Uiso 1 1 d . . .
C12 C 0.23062(18) 0.02139(9) 0.4892(6) 0.0368(6) Uani 1 1 d U . .
H12C H 0.212(3) 0.0284(15) 0.398(5) 0.045(11) Uiso 1 1 d . . .
H12B H 0.200(4) 0.0453(18) 0.562(6) 0.065(15) Uiso 1 1 d . . .
H11A H 0.297(2) 0.0303(12) 0.504(5) 0.023(8) Uiso 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
Au1 0.01845(4) 0.02242(4) 0.00989(4) 0.000 0.000 0.00178(5)
C1 0.0177(13) 0.0156(13) 0.0183(18) 0.000 0.000 0.0003(8)
Cl1 0.0304(5) 0.0421(6) 0.0129(4) 0.000 0.000 -0.0013(3)
N2 0.0192(7) 0.0219(7) 0.0114(6) 0.0003(5) -0.0001(5) 0.0026(6)
C3 0.0250(9) 0.0262(9) 0.0110(7) -0.0003(7) 0.0007(7) 0.0054(8)
C4 0.0179(7) 0.0214(7) 0.0133(8) 0.0001(6) 0.0008(6) 0.0024(6)
C5 0.0189(8) 0.0225(8) 0.0177(8) 0.0010(6) -0.0003(6) -0.0001(6)
C6 0.0229(9) 0.0227(9) 0.0271(11) 0.0028(8) -0.0010(8) 0.0021(7)
C7 0.0215(9) 0.0307(11) 0.0257(11) 0.0025(8) -0.0037(8) 0.0053(8)
C8 0.0182(9) 0.0309(10) 0.0282(11) -0.0006(8) -0.0041(8) -0.0017(8)
C9 0.0205(9) 0.0229(9) 0.0235(10) 0.0002(7) -0.0002(7) -0.0025(7)
C10 0.0240(9) 0.0296(10) 0.0329(13) 0.0031(10) -0.0055(10) -0.0051(8)
C11 0.0298(13) 0.0454(16) 0.0458(17) 0.0104(14) -0.0112(12) 0.0081(12)
C12 0.0303(13) 0.0235(9) 0.0565(18) 0.0032(15) -0.003(2) -0.0045(7)