#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:06:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178490 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060116.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_4060116
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049221u
_journal_year                    2005
_chemical_formula_sum            'C17 H16 Au N3'
_chemical_formula_weight         459.29
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 120.4750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.8129(15)
_cell_length_b                   11.4130(8)
_cell_length_c                   15.5130(11)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     3175.8(4)
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'ω scans'
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4539
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    9.261
_exptl_absorpt_correction_T_max  0.9595
_exptl_absorpt_correction_T_min  0.4383
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NUGGET
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.50
_refine_ls_extinction_coef       0.00212(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         2401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.738
_refine_ls_shift/su_mean         0.052
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0642P)²+4.8500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                2304
_reflns_number_total             2401
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4060116
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Au1 Au 0.242494(12) 0.907049(18) 0.046491(15) 0.04361(19) Uani 1 1 d . . .
N1 N 0.1767(5) 1.1015(5) -0.1036(5) 0.0630(19) Uani 1 1 d . . .
N2 N 0.2951(5) 1.1006(5) -0.0298(6) 0.0644(19) Uani 1 1 d . . .
N3 N 0.2475(3) 0.7683(4) 0.1290(3) 0.0471(11) Uani 1 1 d . . .
C4 C 0.1013(6) 1.0701(11) -0.1332(10) 0.087(3) Uani 1 1 d . . .
H4A H 0.092(6) 0.993(11) -0.145(9) 0.12(4) Uiso 1 1 d . . .
H4B H 0.091(5) 1.116(8) -0.095(8) 0.08(3) Uiso 1 1 d . . .
H4C H 0.076(8) 1.127(13) -0.197(12) 0.17(5) Uiso 1 1 d . . .
C1 C 0.2379(4) 1.0458(5) -0.0337(4) 0.0477(13) Uani 1 1 d . . .
C5 C 0.3732(7) 1.0727(11) 0.0382(11) 0.086(3) Uani 1 1 d . . .
H5C H 0.410(14) 1.064(16) 0.031(19) 0.23(11) Uiso 1 1 d . . .
H5B H 0.374(6) 0.986(10) 0.057(8) 0.11(3) Uiso 1 1 d . . .
H5A H 0.377(7) 1.097(7) 0.094(10) 0.09(4) Uiso 1 1 d . . .
C2 C 0.2044(11) 1.1895(10) -0.1396(10) 0.096(4) Uani 1 1 d . . .
H2 H 0.182(3) 1.205(5) -0.163(4) 0.000(13) Uiso 1 1 d . . .
C3 C 0.2723(7) 1.1921(7) -0.0968(7) 0.078(2) Uani 1 1 d . . .
C6 C 0.1879(3) 0.7094(5) 0.1244(4) 0.0458(13) Uani 1 1 d . . .
C11 C 0.2120(4) 0.6124(5) 0.1921(4) 0.0451(14) Uani 1 1 d . . .
C10 C 0.1597(4) 0.5431(6) 0.1979(5) 0.0600(16) Uani 1 1 d . . .
H10 H 0.175(3) 0.486(5) 0.245(5) 0.045(16) Uiso 1 1 d . . .
C9 C 0.0848(5) 0.5689(8) 0.1377(7) 0.075(2) Uani 1 1 d . . .
C8 C 0.0620(4) 0.6642(8) 0.0724(7) 0.079(2) Uani 1 1 d . . .
H8 H 0.003(8) 0.704(11) 0.024(9) 0.15(4) Uiso 1 1 d . . .
C7 C 0.1127(4) 0.7341(6) 0.0646(5) 0.0612(18) Uani 1 1 d . . .
C12 C 0.3106(3) 0.7109(5) 0.2032(4) 0.0453(13) Uani 1 1 d . . .
C13 C 0.3849(4) 0.7416(7) 0.2365(5) 0.0631(17) Uani 1 1 d . . .
C14 C 0.4394(5) 0.6729(8) 0.3143(6) 0.073(2) Uani 1 1 d . . .
H14 H 0.476(6) 0.706(8) 0.342(8) 0.09(3) Uiso 1 1 d . . .
C15 C 0.4221(5) 0.5803(8) 0.3557(7) 0.074(2) Uani 1 1 d . . .
C16 C 0.3490(4) 0.5492(7) 0.3189(5) 0.0585(16) Uani 1 1 d . . .
H16 H 0.329(4) 0.491(6) 0.331(5) 0.05(2) Uiso 1 1 d . . .
C17 C 0.2925(4) 0.6155(5) 0.2421(5) 0.0472(14) Uani 1 1 d . . .
H7 H 0.094(3) 0.810(5) 0.028(4) 0.035(13) Uiso 1 1 d . . .
H9 H 0.048(5) 0.509(7) 0.155(7) 0.09(2) Uiso 1 1 d . . .
H13 H 0.394(3) 0.809(5) 0.210(4) 0.030(13) Uiso 1 1 d . . .
H15 H 0.464(5) 0.545(7) 0.421(7) 0.08(2) Uiso 1 1 d . . .
H3 H 0.34(2) 1.28(3) -0.05(3) 0.54(19) Uiso 1 1 d . . .
