#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/98/4319869.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_4319869
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            'C31.5 H19 Au Cl4 F10 N O4 P'
_chemical_formula_weight         1035.21
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.404(10)
_cell_angle_beta                 102.338(10)
_cell_angle_gamma                101.282(10)
_cell_formula_units_Z            2
_cell_length_a                   9.241(2)
_cell_length_b                   13.752(2)
_cell_length_c                   15.6517(10)
_cell_measurement_reflns_used    7542
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     1853.5(5)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_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 0.977
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Siemens SMART'
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0940
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12666
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    4.387
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   'multiple scans (SADABS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             998
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.742
_refine_diff_density_min         -2.081
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         8884
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.139
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0571P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1244
_reflns_number_gt                6834
_reflns_number_total             8884
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0100875_2.cif
_cod_data_source_block           hush
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (13 times).

'_geom_bond_publ_flag' value 'Y'
changed to 'y' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C31.50 H19 Au Cl4 F10 N O4 P'
_cod_database_code               4319869
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 0.54791(3) 0.39343(2) 0.215346(17) 0.02808(9) Uani 1 1 d . . .
P P 0.6832(2) 0.26788(14) 0.20714(12) 0.0309(4) Uani 1 1 d . . .
N N 0.6537(7) 0.4406(5) 0.1180(4) 0.0369(13) Uani 1 1 d U . .
H0A H 0.5784 0.4402 0.0688 0.044 Uiso 1 1 calc R . .
H0B H 0.7095 0.5069 0.1412 0.044 Uiso 1 1 calc R . .
C11 C 0.7553(7) 0.3797(5) 0.0870(4) 0.0329(14) Uani 1 1 d DU . .
C12 C 0.7802(7) 0.2982(5) 0.1238(4) 0.0309(13) Uani 1 1 d DU . .
C13 C 0.8772(8) 0.2405(6) 0.0927(5) 0.0414(16) Uani 1 1 d DU . .
H13 H 0.8952 0.1843 0.1172 0.050 Uiso 1 1 calc R . .
C14 C 0.9454(9) 0.2655(6) 0.0274(5) 0.0464(18) Uani 1 1 d DU . .
H14 H 1.0125 0.2276 0.0076 0.056 Uiso 1 1 calc R . .
C15 C 0.9162(9) 0.3461(7) -0.0097(5) 0.0471(18) Uani 1 1 d DU . .
H15 H 0.9611 0.3618 -0.0563 0.057 Uiso 1 1 calc R . .
C16 C 0.8237(8) 0.4030(6) 0.0199(5) 0.0410(16) Uani 1 1 d DU . .
H16 H 0.8060 0.4588 -0.0054 0.049 Uiso 1 1 calc R . .
C21 C 0.5862(8) 0.1345(5) 0.1729(5) 0.0366(15) Uani 1 1 d DU . .
C22 C 0.4436(8) 0.1043(6) 0.1114(5) 0.0459(18) Uani 1 1 d DU . .
H22 H 0.3944 0.1539 0.0918 0.055 Uiso 1 1 calc R . .
C23 C 0.3744(10) 0.0023(7) 0.0793(6) 0.064(2) Uani 1 1 d DU . .
H23 H 0.2770 -0.0183 0.0373 0.077 Uiso 1 1 calc R . .
C24 C 0.4433(11) -0.0701(7) 0.1065(7) 0.067(3) Uani 1 1 d DU . .
H24 H 0.3931 -0.1404 0.0851 0.081 Uiso 1 1 calc R . .
C25 C 0.5879(12) -0.0398(7) 0.1661(7) 0.068(3) Uani 1 1 d DU . .
H25 H 0.6380 -0.0899 0.1835 0.082 Uiso 1 1 calc R . .
C26 C 0.6587(10) 0.0613(6) 0.2001(6) 0.0499(19) Uani 1 1 d DU . .
H26 H 0.7564 0.0814 0.2417 0.060 Uiso 1 1 calc R . .
C31 C 0.8210(8) 0.2942(5) 0.3137(5) 0.0359(15) Uani 1 1 d DU . .
C32 C 0.7855(9) 0.2516(6) 0.3831(5) 0.0505(19) Uani 1 1 d DU . .
H32 H 0.6937 0.2007 0.3725 0.061 Uiso 1 1 calc R . .
C33 C 0.8868(11) 0.2848(7) 0.4684(5) 0.061(2) Uani 1 1 d DU . .
H33 H 0.8634 0.2563 0.5162 0.073 Uiso 1 1 calc R . .
C34 C 1.0205(10) 0.3585(8) 0.4841(6) 0.067(3) Uani 1 1 d DU . .
H34 H 1.0895 0.3796 0.5422 0.081 Uiso 1 1 calc R . .
C35 C 1.0536(10) 0.4009(7) 0.4165(6) 0.061(2) Uani 1 1 d DU . .
H35 H 1.1443 0.4530 0.4279 0.073 Uiso 1 1 calc R . .
C36 C 0.9553(8) 0.3683(6) 0.3307(5) 0.0450(17) Uani 1 1 d DU . .
H36 H 0.9805 0.3971 0.2834 0.054 Uiso 1 1 calc R . .
C41 C 0.4551(8) 0.5189(5) 0.2333(4) 0.0374(15) Uani 1 1 d DU . .
C42 C 0.5524(10) 0.6149(6) 0.2629(4) 0.0455(18) Uani 1 1 d DU . .
C43 C 0.4976(13) 0.7021(6) 0.2755(5) 0.068(3) Uani 1 1 d DU . .
C44 C 0.3427(11) 0.6927(8) 0.2603(7) 0.082(3) Uani 1 1 d DU . .
C45 C 0.2438(12) 0.5984(8) 0.2315(6) 0.070(3) Uani 1 1 d DU . .
C46 C 0.2993(9) 0.5125(6) 0.2175(5) 0.0490(19) Uani 1 1 d DU . .
F1 F 0.7054(6) 0.6256(4) 0.2833(3) 0.0626(14) Uani 1 1 d D . .
F2 F 0.5960(10) 0.7945(4) 0.3033(4) 0.105(3) Uani 1 1 d D . .
F3 F 0.2859(12) 0.7772(5) 0.2690(5) 0.127(3) Uani 1 1 d D . .
F4 F 0.0920(8) 0.5889(6) 0.2161(4) 0.109(3) Uani 1 1 d D . .
F5 F 0.1992(5) 0.4222(4) 0.1918(3) 0.0566(12) Uani 1 1 d D . .
C51 C 0.4568(7) 0.3468(5) 0.3117(4) 0.0318(14) Uani 1 1 d DU . .
C52 C 0.5329(8) 0.3884(5) 0.4004(4) 0.0368(15) Uani 1 1 d DU . .
C53 C 0.4817(9) 0.3570(6) 0.4698(4) 0.0453(18) Uani 1 1 d DU . .
C54 C 0.3503(9) 0.2811(6) 0.4513(5) 0.054(2) Uani 1 1 d DU . .
C55 C 0.2701(9) 0.2398(6) 0.3635(5) 0.0498(19) Uani 1 1 d DU . .
C56 C 0.3243(8) 0.2717(5) 0.2943(5) 0.0382(16) Uani 1 1 d DU . .
F6 F 0.6625(5) 0.4625(3) 0.4221(3) 0.0481(11) Uani 1 1 d D . .
F7 F 0.5643(7) 0.3989(4) 0.5560(3) 0.0656(14) Uani 1 1 d D . .
F8 F 0.2993(7) 0.2512(4) 0.5181(4) 0.0768(17) Uani 1 1 d D . .
F9 F 0.1377(7) 0.1676(4) 0.3437(4) 0.0793(18) Uani 1 1 d D . .
F10 F 0.2417(5) 0.2275(4) 0.2089(3) 0.0522(12) Uani 1 1 d D . .
Cl Cl 0.3122(2) 0.31666(14) -0.05589(12) 0.0413(4) Uani 1 1 d . . .
O1 O 0.2583(12) 0.2127(7) -0.0564(8) 0.139(4) Uani 1 1 d . . .
O2 O 0.1980(7) 0.3435(5) -0.1171(4) 0.0652(18) Uani 1 1 d . . .
O3 O 0.3187(9) 0.3630(10) 0.0313(5) 0.140(5) Uani 1 1 d . . .
O4 O 0.4543(8) 0.3407(11) -0.0717(6) 0.158(6) Uani 1 1 d . . .
C98 C 0.073(3) -0.079(2) 0.2162(15) 0.221(12) Uiso 1 1 d D . .
H98A H 0.1826 -0.0450 0.2411 0.265 Uiso 1 1 calc R . .
H98B H 0.0662 -0.1500 0.1851 0.265 Uiso 1 1 calc R . .
Cl1 Cl -0.004(2) -0.0175(14) 0.1366(12) 0.469(9) Uiso 1 1 d D . .
Cl2 Cl -0.015(3) -0.0846(17) 0.3101(15) 0.551(12) Uiso 1 1 d D . .
C99 C 0.365(5) -0.002(4) 0.495(3) 0.21(2) Uiso 0.50 1 d PD A -1
Cl3 Cl 0.469(3) 0.030(2) 0.4156(19) 0.337(12) Uiso 0.50 1 d PD A -1
Cl4 Cl 0.450(5) -0.104(3) 0.512(3) 0.47(2) Uiso 0.50 1 d PD A -1
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'
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
C51 Au C41 88.6(2) . . y
C51 Au N 177.0(2) . . y
C41 Au N 93.5(2) . . y
C51 Au P 92.90(18) . . y
C41 Au P 172.17(19) . . y
N Au P 84.81(16) . . y
C31 P C12 109.0(3) . . y
C31 P C21 110.3(3) . . y
C12 P C21 108.2(3) . . y
C31 P Au 106.9(2) . . y
C12 P Au 100.3(2) . . y
C21 P Au 121.2(2) . . y
C11 N Au 116.6(4) . . y
C12 C11 C16 120.1(7) . . ?
C12 C11 N 119.9(6) . . ?
C16 C11 N 120.1(6) . . ?
C11 C12 C13 119.0(6) . . ?
C11 C12 P 118.5(5) . . ?
C13 C12 P 122.6(6) . . ?
C14 C13 C12 120.1(7) . . ?
C13 C14 C15 119.9(7) . . ?
C16 C15 C14 120.8(7) . . ?
C15 C16 C11 120.2(7) . . ?
C22 C21 C26 119.8(7) . . ?
C22 C21 P 119.1(5) . . ?
C26 C21 P 120.7(6) . . ?
C23 C22 C21 119.5(8) . . ?
C24 C23 C22 121.1(9) . . ?
C23 C24 C25 119.3(9) . . ?
C26 C25 C24 120.8(9) . . ?
C25 C26 C21 119.4(8) . . ?
C36 C31 C32 119.5(7) . . ?
C36 C31 P 119.2(5) . . ?
C32 C31 P 120.7(5) . . ?
C31 C32 C33 119.0(8) . . ?
C34 C33 C32 120.8(8) . . ?
C35 C34 C33 120.0(8) . . ?
C34 C35 C36 120.2(8) . . ?
C31 C36 C35 120.5(8) . . ?
C42 C41 C46 117.4(7) . . ?
C42 C41 Au 118.7(5) . . ?
C46 C41 Au 123.9(5) . . ?
F1 C42 C41 120.0(7) . . ?
F1 C42 C43 118.3(8) . . ?
C41 C42 C43 121.6(8) . . ?
F2 C43 C44 120.8(8) . . ?
F2 C43 C42 119.9(9) . . ?
C44 C43 C42 119.3(9) . . ?
F3 C44 C45 119.3(9) . . ?
F3 C44 C43 120.4(9) . . ?
C45 C44 C43 120.2(9) . . ?
F4 C45 C44 120.4(8) . . ?
F4 C45 C46 119.7(10) . . ?
C44 C45 C46 119.9(9) . . ?
F5 C46 C45 117.9(8) . . ?
F5 C46 C41 120.6(6) . . ?
C45 C46 C41 121.5(8) . . ?
C52 C51 C56 117.0(6) . . ?
C52 C51 Au 119.0(5) . . ?
C56 C51 Au 123.9(5) . . ?
F6 C52 C51 120.1(6) . . ?
F6 C52 C53 117.5(6) . . ?
C51 C52 C53 122.4(7) . . ?
F7 C53 C54 120.4(6) . . ?
F7 C53 C52 119.6(7) . . ?
C54 C53 C52 119.9(7) . . ?
F8 C54 C55 120.8(7) . . ?
F8 C54 C53 120.2(7) . . ?
C55 C54 C53 119.0(7) . . ?
F9 C55 C54 120.1(7) . . ?
F9 C55 C56 119.6(7) . . ?
C54 C55 C56 120.3(7) . . ?
F10 C56 C51 120.8(6) . . ?
F10 C56 C55 117.8(6) . . ?
C51 C56 C55 121.4(6) . . ?
O4 Cl O3 109.9(6) . . ?
O4 Cl O1 114.6(8) . . ?
O3 Cl O1 101.0(8) . . ?
O4 Cl O2 113.1(4) . . ?
O3 Cl O2 109.9(5) . . ?
O1 Cl O2 107.5(5) . . ?
Cl1 C98 Cl2 116.6(18) . . ?
Cl4 C99 Cl3 92.9(18) . . ?
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 C51 2.019(6) . y
Au C41 2.073(7) . y
Au N 2.107(5) . y
Au P 2.3222(18) . y
P C31 1.797(7) . y
P C12 1.798(7) . y
P C21 1.803(7) . y
N C11 1.474(9) . y
C11 C12 1.385(9) . ?
C11 C16 1.390(9) . ?
C12 C13 1.412(10) . ?
C13 C14 1.371(11) . ?
C14 C15 1.386(12) . ?
C15 C16 1.364(11) . ?
C21 C22 1.391(9) . ?
C21 C26 1.393(9) . ?
C22 C23 1.374(11) . ?
C23 C24 1.365(11) . ?
C24 C25 1.392(12) . ?
C25 C26 1.369(11) . ?
C31 C36 1.384(9) . ?
C31 C32 1.392(9) . ?
C32 C33 1.395(10) . ?
C33 C34 1.380(11) . ?
C34 C35 1.359(11) . ?
C35 C36 1.389(10) . ?
C41 C42 1.379(9) . ?
C41 C46 1.390(9) . ?
C42 F1 1.354(9) . ?
C42 C43 1.389(11) . ?
C43 F2 1.345(10) . ?
C43 C44 1.377(12) . ?
C44 F3 1.363(11) . ?
C44 C45 1.367(12) . ?
C45 F4 1.347(11) . ?
C45 C46 1.378(10) . ?
C46 F5 1.331(9) . ?
C51 C52 1.373(8) . ?
C51 C56 1.379(8) . ?
C52 F6 1.346(8) . ?
C52 C53 1.379(9) . ?
C53 F7 1.357(8) . ?
C53 C54 1.376(10) . ?
C54 F8 1.332(9) . ?
C54 C55 1.370(10) . ?
C55 F9 1.353(8) . ?
C55 C56 1.390(9) . ?
C56 F10 1.352(8) . ?
Cl O4 1.377(7) . ?
Cl O3 1.381(7) . ?
Cl O1 1.417(9) . ?
Cl O2 1.419(6) . ?
C98 Cl1 1.739(17) . ?
C98 Cl2 1.829(18) . ?
C99 Cl4 1.76(2) . ?
C99 Cl3 1.79(2) . ?
