#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:06:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178490 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060118.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_4060118
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049221u
_journal_year                    2005
_chemical_formula_sum            'C22 H30 Au F6 N4 P'
_chemical_formula_weight         692.44
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.493(2)
_cell_length_b                   21.849(2)
_cell_length_c                   10.2545(14)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.51
_cell_measurement_theta_min      8.98
_cell_volume                     2574.9(6)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2391
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        11.07
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.836
_exptl_absorpt_correction_T_max  0.8170
_exptl_absorpt_correction_T_min  0.4036
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .65
_exptl_crystal_size_min          .65
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(14)
_refine_ls_extinction_coef       0.0106(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.049
_refine_ls_goodness_of_fit_obs   1.081
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         2391
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_restrained_S_obs      1.081
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_obs          0.0365
_refine_ls_shift/esd_max         -0.397
_refine_ls_shift/esd_mean        0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0607P)²+0.0808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0992
_refine_ls_wR_factor_obs         0.0886
_reflns_number_observed          1866
_reflns_number_total             2391
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+0.0808P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+0.0808P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               4060118
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'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Au1 Au 0.16512(4) 0.61859(2) 0.13173(11) 0.0430(2) Uani 1 d . .
N1 N 0.0761(9) 0.4883(5) 0.1062(10) 0.043(4) Uani 1 d . .
N2 N 0.2624(8) 0.4909(4) 0.1417(20) 0.046(2) Uani 1 d . .
C9 C -0.0648(17) 0.5128(12) -0.0665(20) 0.114(9) Uani 1 d . .
H9A H -0.1433(17) 0.5260(12) -0.0822(20) 0.171 Uiso 1 calc R .
H9B H -0.0528(17) 0.4735(12) -0.1059(20) 0.171 Uiso 1 calc R .
H9C H -0.0117(17) 0.5419(12) -0.1037(20) 0.171 Uiso 1 calc R .
C8 C -0.0441(12) 0.5084(7) 0.0777(15) 0.054(4) Uani 1 d . .
H8A H -0.0577(12) 0.5480(7) 0.1176(15) 0.065 Uiso 1 calc R .
H8B H -0.0986(12) 0.4795(7) 0.1154(15) 0.065 Uiso 1 calc R .
C1 C 0.1689(11) 0.5260(6) 0.1246(41) 0.046(4) Uani 1 d . .
C10 C 0.3797(12) 0.5144(6) 0.1659(12) 0.049(4) Uani 1 d . .
H10A H 0.3897(12) 0.5529(6) 0.1203(12) 0.059 Uiso 1 calc R .
H10B H 0.4364(12) 0.4857(6) 0.1319(12) 0.059 Uiso 1 calc R .
C11 C 0.4007(14) 0.5238(9) 0.3073(17) 0.074(5) Uani 1 d . .
H11A H 0.4781(14) 0.5392(9) 0.3202(17) 0.111 Uiso 1 calc R .
H11B H 0.3921(14) 0.4856(9) 0.3524(17) 0.111 Uiso 1 calc R .
H11C H 0.3454(14) 0.5528(9) 0.3408(17) 0.111 Uiso 1 calc R .
C2 C 0.1102(13) 0.4278(6) 0.1141(14) 0.039(4) Uani 1 d . .
C3 C 0.0485(16) 0.3723(6) 0.1127(19) 0.055(6) Uani 1 d . .
H3A H -0.0317(16) 0.3708(6) 0.1015(19) 0.066 Uiso 1 calc R .
C4 C 0.1146(17) 0.3201(6) 0.1290(34) 0.073(5) Uani 1 d . .
H4A H 0.0794(17) 0.2820(6) 0.1207(34) 0.088 Uiso 1 calc R .
C5 C 0.2342(17) 0.3235(7) 0.1579(18) 0.063(5) Uani 1 d . .
H5A H 0.2739(17) 0.2875(7) 0.1769(18) 0.076 Uiso 1 calc R .
C6 C 0.2940(17) 0.3767(6) 0.1593(17) 0.061(5) Uani 1 d . .
H6A H 0.3736(17) 0.3779(6) 0.1754(17) 0.073 Uiso 1 calc R .
C7 C 0.2302(11) 0.4299(5) 0.1355(28) 0.048(3) Uani 1 d . .
N1' N 0.1230(10) 0.7519(5) 0.0654(11) 0.040(2) Uani 1 d . .
N2' N 0.2173(10) 0.7422(5) 0.2475(10) 0.041(3) Uani 1 d . .
C1' C -0.0709(15) 0.7227(9) -0.0110(18) 0.079(5) Uani 1 d . .
H1'A H -0.1159(15) 0.7122(9) -0.0867(18) 0.119 Uiso 1 calc R .
H1'B H -0.1035(15) 0.7585(9) 0.0293(18) 0.119 Uiso 1 calc R .
H1'C H -0.0723(15) 0.6893(9) 0.0497(18) 0.119 Uiso 1 calc R .
C2' C 0.0548(13) 0.7358(7) -0.0515(14) 0.052(4) Uani 1 d . .
H2'A H 0.0881(13) 0.7000(7) -0.0930(14) 0.062 Uiso 1 calc R .
H2'B H 0.0567(13) 0.7693(7) -0.1135(14) 0.062 Uiso 1 calc R .
C3' C 0.1667(10) 0.7106(5) 0.1549(18) 0.035(4) Uani 1 d . .
C4' C 0.2798(14) 0.7146(7) 0.3617(14) 0.056(4) Uani 1 d . .
H4'A H 0.2655(14) 0.7390(7) 0.4390(14) 0.067 Uiso 1 calc R .
H4'B H 0.2504(14) 0.6737(7) 0.3776(14) 0.067 Uiso 1 calc R .
C5' C 0.4074(16) 0.7118(9) 0.3356(19) 0.078(5) Uani 1 d . .
H5'A H 0.4463(16) 0.6940(9) 0.4093(19) 0.118 Uiso 1 calc R .
H5'B H 0.4365(16) 0.7524(9) 0.3211(19) 0.118 Uiso 1 calc R .
H5'C H 0.4214(16) 0.6872(9) 0.2597(19) 0.118 Uiso 1 calc R .
C11' C 0.1472(11) 0.8104(7) 0.1087(18) 0.048(6) Uani 1 d . .
C12' C 0.1190(14) 0.8674(6) 0.0537(18) 0.057(4) Uani 1 d . .
H12A H 0.0354(14) 0.8707(6) 0.0427(18) 0.068 Uiso 1 calc R .
H12B H 0.1553(14) 0.8713(6) -0.0313(18) 0.068 Uiso 1 calc R .
C13' C 0.1619(14) 0.9174(6) 0.1432(40) 0.067(5) Uani 1 d . .
H13A H 0.1434(14) 0.9574(6) 0.1200(40) 0.081 Uiso 1 calc R .
C14' C 0.2215(16) 0.9102(7) 0.2483(20) 0.064(4) Uani 1 d . .
H14A H 0.2483(16) 0.9445(7) 0.2927(20) 0.077 Uiso 1 calc R .
C15' C 0.2454(13) 0.8549(7) 0.2946(16) 0.058(4) Uani 1 d . .
H15A H 0.2860(13) 0.8504(7) 0.3725(16) 0.070 Uiso 1 calc R .
C16' C 0.2099(13) 0.8054(6) 0.2265(15) 0.046(3) Uani 1 d . .
P1 P 0.3196(3) 0.6199(2) 0.7313(5) 0.0526(9) Uani 1 d . .
F1 F 0.4218(31) 0.6620(15) 0.7054(33) 0.108(12) Uiso 0.50 d P 1
F1' F 0.4089(28) 0.6616(13) 0.6543(50) 0.110(11) Uiso 0.50 d P 2
F3 F 0.3537(20) 0.5714(11) 0.6446(50) 0.241(10) Uiso 1 d . .
F2 F 0.2180(13) 0.5809(7) 0.7867(16) 0.124(4) Uiso 1 d . .
F4 F 0.2530(38) 0.6737(18) 0.7914(46) 0.169(13) Uiso 0.50 d P 3
F5 F 0.2454(40) 0.6217(15) 0.6007(51) 0.171(18) Uiso 0.50 d P 3
F4' F 0.3155(25) 0.6609(13) 0.8618(29) 0.111(8) Uiso 0.50 d P 4
F5' F 0.2342(19) 0.6662(10) 0.6686(24) 0.090(7) Uiso 0.50 d P 4
F6 F 0.4042(23) 0.5890(11) 0.8179(27) 0.216(9) Uiso 1 d . .
