#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:09:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179278 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/98/4319868.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_4319868
loop_
_publ_author_name
'Eduardo J. Fernández'
'Manuel Gil'
'M. Elena Olmos'
'Olga Crespo'
'Antonio Laguna'
'Peter G. Jones'
_publ_section_title
;
 Ability of a Au(III)-N Unit to Bond Two Aurophilically Interacting
 Gold(I) Centers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3018
_journal_page_last               3024
_journal_paper_doi               10.1021/ic0100875
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C30 H16 Au Cl F10 N P'
_chemical_formula_weight         843.82
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.194(16)
_cell_angle_beta                 97.087(14)
_cell_angle_gamma                106.108(12)
_cell_formula_units_Z            2
_cell_length_a                   9.8992(18)
_cell_length_b                   11.828(2)
_cell_length_c                   13.672(2)
_cell_measurement_reflns_used    62
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      3
_cell_volume                     1400.2(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  '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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4975
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.497
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.979
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    'NH free with SADI, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         4759
_refine_ls_number_restraints     374
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0343P)²+0.2280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0536
_reflns_number_gt                4305
_reflns_number_total             4759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0100875_1.cif
_cod_data_source_block           badoil
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'Psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1400.1(4)
_cod_database_code               4319868
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Au Au 0.680263(16) 0.743758(14) 0.221833(12) 0.01755(6) Uani 1 1 d . . .
Cl Cl 0.91086(11) 0.73865(10) 0.27133(8) 0.0277(2) Uani 1 1 d . . .
P P 0.60367(11) 0.65305(9) 0.34530(8) 0.0180(2) Uani 1 1 d . . .
N N 0.7914(5) 0.9375(4) 0.4901(3) 0.0362(9) Uani 1 1 d DU . .
H01 H 0.847(5) 1.013(3) 0.535(3) 0.043 Uiso 1 1 d D . .
H02 H 0.713(4) 0.917(5) 0.443(3) 0.043 Uiso 1 1 d D . .
C11 C 0.7411(4) 0.8129(3) 0.1083(3) 0.0194(8) Uani 1 1 d DU . .
C12 C 0.7823(4) 0.7417(3) 0.0210(3) 0.0209(8) Uani 1 1 d DU . .
C13 C 0.8243(4) 0.7858(4) -0.0550(3) 0.0238(8) Uani 1 1 d DU . .
C14 C 0.8246(4) 0.9049(4) -0.0466(3) 0.0257(9) Uani 1 1 d DU . .
C15 C 0.7824(4) 0.9784(4) 0.0378(3) 0.0249(9) Uani 1 1 d DU . .
C16 C 0.7421(4) 0.9312(4) 0.1135(3) 0.0204(8) Uani 1 1 d DU . .
F1 F 0.7822(3) 0.6237(2) 0.00792(19) 0.0321(6) Uani 1 1 d DU . .
F2 F 0.8664(3) 0.7140(2) -0.13727(19) 0.0361(6) Uani 1 1 d DU . .
F3 F 0.8645(3) 0.9499(2) -0.12029(19) 0.0373(6) Uani 1 1 d DU . .
F4 F 0.7812(3) 1.0952(2) 0.0468(2) 0.0425(7) Uani 1 1 d DU . .
F5 F 0.7024(3) 1.0083(2) 0.19558(18) 0.0298(5) Uani 1 1 d DU . .
C21 C 0.4835(4) 0.7571(3) 0.1757(3) 0.0190(8) Uani 1 1 d DU . .
C22 C 0.3896(4) 0.6758(3) 0.0774(3) 0.0213(8) Uani 1 1 d DU . .
C23 C 0.2559(4) 0.6817(4) 0.0480(3) 0.0240(8) Uani 1 1 d DU . .
C24 C 0.2129(4) 0.7745(4) 0.1159(3) 0.0248(9) Uani 1 1 d DU . .
C25 C 0.3057(4) 0.8594(4) 0.2127(3) 0.0242(9) Uani 1 1 d DU . .
C26 C 0.4376(4) 0.8496(4) 0.2429(3) 0.0225(8) Uani 1 1 d DU . .
F6 F 0.4314(3) 0.5869(2) 0.00843(18) 0.0297(5) Uani 1 1 d DU . .
F7 F 0.1651(3) 0.5989(2) -0.04779(19) 0.0352(6) Uani 1 1 d DU . .
F8 F 0.0836(3) 0.7820(2) 0.0863(2) 0.0347(6) Uani 1 1 d DU . .
F9 F 0.2661(3) 0.9525(2) 0.2796(2) 0.0354(6) Uani 1 1 d DU . .
F10 F 0.5250(3) 0.9345(2) 0.33994(18) 0.0311(5) Uani 1 1 d DU . .
C31 C 0.7429(4) 0.7149(3) 0.4683(3) 0.0200(8) Uani 1 1 d DU . .
C32 C 0.8204(4) 0.8474(4) 0.5241(3) 0.0243(8) Uani 1 1 d DU . .
C33 C 0.9320(5) 0.8876(4) 0.6142(3) 0.0315(10) Uani 1 1 d DU . .
H33 H 0.9855 0.9765 0.6523 0.038 Uiso 1 1 calc R . .
C34 C 0.9661(5) 0.8005(4) 0.6493(4) 0.0363(10) Uani 1 1 d DU . .
H34 H 1.0426 0.8300 0.7112 0.044 Uiso 1 1 calc R . .
C35 C 0.8899(5) 0.6707(4) 0.5951(3) 0.0316(10) Uani 1 1 d DU . .
H35 H 0.9136 0.6111 0.6198 0.038 Uiso 1 1 calc R . .
C36 C 0.7800(4) 0.6284(4) 0.5056(3) 0.0241(8) Uani 1 1 d DU . .
H36 H 0.7282 0.5390 0.4684 0.029 Uiso 1 1 calc R . .
C41 C 0.5647(4) 0.4806(3) 0.2885(3) 0.0198(8) Uani 1 1 d DU . .
C42 C 0.4544(4) 0.4000(4) 0.3125(3) 0.0251(9) Uani 1 1 d DU . .
H42 H 0.3947 0.4344 0.3546 0.030 Uiso 1 1 calc R . .
C43 C 0.4314(5) 0.2701(4) 0.2755(3) 0.0292(9) Uani 1 1 d DU . .
H43 H 0.3547 0.2150 0.2907 0.035 Uiso 1 1 calc R . .
C44 C 0.5198(5) 0.2210(4) 0.2167(4) 0.0382(11) Uani 1 1 d DU . .
H44 H 0.5049 0.1319 0.1923 0.046 Uiso 1 1 calc R . .
C45 C 0.6304(6) 0.3001(4) 0.1928(4) 0.0431(12) Uani 1 1 d DU . .
H45 H 0.6910 0.2651 0.1520 0.052 Uiso 1 1 calc R . .
C46 C 0.6532(5) 0.4304(4) 0.2282(3) 0.0298(9) Uani 1 1 d DU . .
H46 H 0.7286 0.4847 0.2113 0.036 Uiso 1 1 calc R . .
C51 C 0.4370(4) 0.6722(3) 0.3795(3) 0.0200(8) Uani 1 1 d DU . .
C52 C 0.4364(4) 0.7494(4) 0.4824(3) 0.0261(9) Uani 1 1 d DU . .
H52 H 0.5244 0.7949 0.5365 0.031 Uiso 1 1 calc R . .
C53 C 0.3071(5) 0.7601(4) 0.5059(4) 0.0361(10) Uani 1 1 d DU . .
H53 H 0.3066 0.8121 0.5764 0.043 Uiso 1 1 calc R . .
C54 C 0.1801(5) 0.6960(4) 0.4279(3) 0.0316(10) Uani 1 1 d DU . .
H54 H 0.0920 0.7043 0.4445 0.038 Uiso 1 1 calc R . .
C55 C 0.1792(4) 0.6185(4) 0.3242(3) 0.0289(9) Uani 1 1 d DU . .
H55 H 0.0909 0.5741 0.2703 0.035 Uiso 1 1 calc R . .
C56 C 0.3081(4) 0.6067(4) 0.3003(3) 0.0242(9) Uani 1 1 d DU . .
H56 H 0.3082 0.5539 0.2299 0.029 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
C21 Au C11 86.09(14) . . ?
C21 Au Cl 176.53(10) . . ?
C11 Au Cl 90.84(10) . . ?
C21 Au P 93.32(10) . . ?
C11 Au P 176.96(10) . . ?
Cl Au P 89.83(4) . . ?
C31 P C51 108.77(17) . . ?
C31 P C41 105.44(17) . . ?
C51 P C41 104.75(17) . . ?
C31 P Au 112.31(13) . . ?
C51 P Au 114.21(12) . . ?
C41 P Au 110.74(12) . . ?
C16 C11 C12 115.6(3) . . ?
C16 C11 Au 122.6(3) . . ?
C12 C11 Au 121.8(3) . . ?
F1 C12 C13 117.1(3) . . ?
F1 C12 C11 120.0(3) . . ?
C13 C12 C11 122.9(3) . . ?
F2 C13 C12 120.8(3) . . ?
F2 C13 C14 119.5(3) . . ?
C12 C13 C14 119.7(3) . . ?
F3 C14 C15 119.8(3) . . ?
F3 C14 C13 120.8(3) . . ?
C15 C14 C13 119.4(4) . . ?
F4 C15 C14 120.1(3) . . ?
F4 C15 C16 120.6(3) . . ?
C14 C15 C16 119.2(3) . . ?
F5 C16 C11 120.2(3) . . ?
F5 C16 C15 116.7(3) . . ?
C11 C16 C15 123.1(3) . . ?
C22 C21 C26 116.7(4) . . ?
C22 C21 Au 122.2(3) . . ?
C26 C21 Au 121.1(3) . . ?
F6 C22 C23 119.1(3) . . ?
F6 C22 C21 118.7(3) . . ?
C23 C22 C21 122.2(3) . . ?
F7 C23 C22 120.9(3) . . ?
F7 C23 C24 119.2(3) . . ?
C22 C23 C24 119.9(4) . . ?
F8 C24 C25 120.9(3) . . ?
F8 C24 C23 120.0(3) . . ?
C25 C24 C23 119.2(4) . . ?
F9 C25 C26 119.8(4) . . ?
F9 C25 C24 119.9(3) . . ?
C26 C25 C24 120.3(3) . . ?
F10 C26 C25 118.2(3) . . ?
F10 C26 C21 120.2(3) . . ?
C25 C26 C21 121.6(4) . . ?
C36 C31 C32 119.2(4) . . ?
C36 C31 P 119.1(3) . . ?
C32 C31 P 121.6(3) . . ?
N C32 C33 119.3(4) . . ?
N C32 C31 122.1(4) . . ?
C33 C32 C31 118.6(4) . . ?
C34 C33 C32 121.0(4) . . ?
C33 C34 C35 120.5(4) . . ?
C36 C35 C34 119.7(4) . . ?
C35 C36 C31 121.0(4) . . ?
C46 C41 C42 119.8(4) . . ?
C46 C41 P 119.6(3) . . ?
C42 C41 P 120.4(3) . . ?
C43 C42 C41 120.3(4) . . ?
C44 C43 C42 119.7(4) . . ?
C43 C44 C45 120.6(4) . . ?
C44 C45 C46 120.2(4) . . ?
C41 C46 C45 119.4(4) . . ?
C56 C51 C52 119.8(4) . . ?
C56 C51 P 118.7(3) . . ?
C52 C51 P 121.5(3) . . ?
C53 C52 C51 119.9(4) . . ?
C54 C53 C52 120.3(4) . . ?
C53 C54 C55 120.4(4) . . ?
C56 C55 C54 119.6(4) . . ?
C55 C56 C51 120.0(4) . . ?
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
Au C21 2.038(4) . ?
Au C11 2.068(4) . ?
Au Cl 2.3230(11) . ?
Au P 2.3853(10) . ?
P C31 1.812(4) . ?
P C51 1.821(4) . ?
P C41 1.819(4) . ?
N C32 1.383(5) . ?
C11 C16 1.373(5) . ?
C11 C12 1.384(5) . ?
C12 F1 1.344(4) . ?
C12 C13 1.373(5) . ?
C13 F2 1.346(4) . ?
C13 C14 1.373(5) . ?
C14 F3 1.343(4) . ?
C14 C15 1.375(5) . ?
C15 F4 1.348(4) . ?
C15 C16 1.385(5) . ?
C16 F5 1.359(4) . ?
C21 C22 1.378(5) . ?
C21 C26 1.390(5) . ?
C22 F6 1.349(4) . ?
C22 C23 1.363(5) . ?
C23 F7 1.348(4) . ?
C23 C24 1.379(5) . ?
C24 F8 1.330(4) . ?
C24 C25 1.369(5) . ?
C25 F9 1.355(4) . ?
C25 C26 1.369(5) . ?
C26 F10 1.354(4) . ?
C31 C36 1.402(5) . ?
C31 C32 1.411(5) . ?
C32 C33 1.390(6) . ?
C33 C34 1.378(6) . ?
C34 C35 1.382(6) . ?
C35 C36 1.370(5) . ?
C41 C46 1.389(5) . ?
C41 C42 1.391(5) . ?
C42 C43 1.381(5) . ?
C43 C44 1.372(6) . ?
C44 C45 1.383(6) . ?
C45 C46 1.388(6) . ?
C51 C56 1.390(5) . ?
C51 C52 1.390(5) . ?
C52 C53 1.386(6) . ?
C53 C54 1.369(6) . ?
C54 C55 1.394(6) . ?
C55 C56 1.387(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N H02 F10 0.86(3) 2.30(4) 3.120(5) 161(4) .
