#------------------------------------------------------------------------------
#$Date: 2025-08-20 15:06:16 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301830 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/73/4077386.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_4077386
loop_
_publ_author_name
'Canales, Silvia'
'Crespo, Olga'
'Gimeno, M. Concepción'
'Jones, Peter G.'
'Laguna, Antonio'
'Mendizabal, Fernando'
_publ_section_title
;
 Mixed Gold(I)−Gold(III) Complexes with Bridging Selenido Ligands.
 Theoretical Studies of the Gold(I)−Gold(III) Interactions
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              4812
_journal_paper_doi               10.1021/om010474m
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C61 H32 Au4 Cl2 F20 P2 Se2'
_chemical_formula_weight         2223.49
_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                102.892(10)
_cell_angle_beta                 92.724(10)
_cell_angle_gamma                99.30(10)
_cell_formula_units_Z            1
_cell_length_a                   9.4464(12)
_cell_length_b                   12.4953(14)
_cell_length_c                   14.279(2)
_cell_measurement_reflns_used    63
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     1615.2(6)
_computing_cell_refinement       'siemens XSCANS'
_computing_data_collection       'siemens XSCANS'
_computing_data_reduction        'siemens XSCANS'
_computing_molecular_graphics    'siemens XP'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'siemens P4'
_diffrn_measurement_method       /w-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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6025
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.410
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.409
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1026
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5652
_refine_ls_number_restraints     365
_refine_ls_restrained_S_all      0.854
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0246P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                4029
_reflns_number_total             5652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om010474m.cif
_cod_data_source_block           wondered_(complex_4_in_the_MS)
_cod_original_cell_volume        1615.2(4)
_cod_database_code               4077386
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
Au1 Au 0.05551(3) 0.17323(2) 0.38209(2) 0.02857(9) Uani 1 1 d . . .
Au2 Au 0.11539(3) 0.10155(2) 0.59568(2) 0.02449(9) Uani 1 1 d . . .
Se Se -0.10183(8) 0.09650(6) 0.48904(6) 0.02612(18) Uani 1 1 d . . .
P P 0.1942(2) 0.25825(16) 0.28461(15) 0.0284(5) Uani 1 1 d . . .
C11 C 0.3714(8) 0.2203(5) 0.2695(5) 0.0299(17) Uani 1 1 d DU . .
C12 C 0.4511(8) 0.2132(6) 0.3502(6) 0.043(2) Uani 1 1 d DU . .
H12 H 0.4104 0.2227 0.4105 0.052 Uiso 1 1 calc R . .
C13 C 0.5914(9) 0.1923(6) 0.3440(6) 0.042(2) Uani 1 1 d DU . .
H13 H 0.6458 0.1861 0.3997 0.051 Uiso 1 1 calc R . .
C14 C 0.6500(9) 0.1807(6) 0.2579(6) 0.045(2) Uani 1 1 d DU . .
H14 H 0.7467 0.1690 0.2542 0.054 Uiso 1 1 calc R . .
C15 C 0.5710(9) 0.1859(7) 0.1765(7) 0.048(2) Uani 1 1 d DU . .
H15 H 0.6122 0.1761 0.1165 0.057 Uiso 1 1 calc R . .
C16 C 0.4299(8) 0.2056(6) 0.1821(6) 0.0394(19) Uani 1 1 d DU . .
H16 H 0.3746 0.2088 0.1258 0.047 Uiso 1 1 calc R . .
C21 C 0.2311(7) 0.4089(6) 0.3303(5) 0.0314(18) Uani 1 1 d DU . .
C22 C 0.1373(9) 0.4630(6) 0.3883(6) 0.042(2) Uani 1 1 d DU . .
H22 H 0.0543 0.4207 0.4061 0.050 Uiso 1 1 calc R . .
C23 C 0.1643(11) 0.5778(6) 0.4201(6) 0.055(3) Uani 1 1 d DU . .
H23 H 0.1004 0.6130 0.4609 0.065 Uiso 1 1 calc R . .
C24 C 0.2795(9) 0.6415(7) 0.3947(6) 0.051(2) Uani 1 1 d DU . .
H24 H 0.2948 0.7204 0.4170 0.061 Uiso 1 1 calc R . .
C25 C 0.3744(9) 0.5918(6) 0.3366(8) 0.061(3) Uani 1 1 d DU . .
H25 H 0.4554 0.6360 0.3185 0.073 Uiso 1 1 calc R . .
C26 C 0.3503(8) 0.4748(6) 0.3043(7) 0.049(2) Uani 1 1 d DU . .
H26 H 0.4156 0.4402 0.2644 0.058 Uiso 1 1 calc R . .
C31 C 0.1020(7) 0.2316(5) 0.1657(5) 0.0309(17) Uani 1 1 d DU . .
C32 C 0.0005(8) 0.1345(6) 0.1326(6) 0.043(2) Uani 1 1 d DU . .
H32 H -0.0168 0.0820 0.1715 0.052 Uiso 1 1 calc R . .
C33 C -0.0752(9) 0.1142(7) 0.0431(6) 0.057(3) Uani 1 1 d DU . .
H33 H -0.1450 0.0483 0.0211 0.069 Uiso 1 1 calc R . .
C34 C -0.0499(9) 0.1886(7) -0.0135(7) 0.056(2) Uani 1 1 d DU . .
H34 H -0.1014 0.1737 -0.0751 0.068 Uiso 1 1 calc R . .
C35 C 0.0487(9) 0.2842(7) 0.0176(6) 0.052(2) Uani 1 1 d DU . .
H35 H 0.0663 0.3351 -0.0227 0.062 Uiso 1 1 calc R . .
C36 C 0.1228(9) 0.3072(6) 0.1068(6) 0.041(2) Uani 1 1 d DU . .
H36 H 0.1890 0.3753 0.1286 0.049 Uiso 1 1 calc R . .
C41 C 0.2945(8) 0.0998(5) 0.6813(5) 0.0296(17) Uani 1 1 d DU . .
C42 C 0.2894(8) 0.0987(5) 0.7777(6) 0.0358(18) Uani 1 1 d DU . .
C43 C 0.4090(9) 0.0936(6) 0.8357(6) 0.047(2) Uani 1 1 d DU . .
C44 C 0.5373(9) 0.0904(7) 0.7961(6) 0.049(2) Uani 1 1 d DU . .
C45 C 0.5486(8) 0.0906(7) 0.7015(7) 0.046(2) Uani 1 1 d DU . .
C46 C 0.4286(8) 0.0978(6) 0.6455(6) 0.0370(19) Uani 1 1 d DU . .
F1 F 0.1635(5) 0.1038(4) 0.8192(3) 0.0496(13) Uani 1 1 d DU . .
F2 F 0.3973(6) 0.0920(5) 0.9288(4) 0.0717(17) Uani 1 1 d DU . .
F3 F 0.6537(5) 0.0809(4) 0.8505(4) 0.0719(18) Uani 1 1 d DU . .
F4 F 0.6755(5) 0.0835(4) 0.6631(4) 0.0690(17) Uani 1 1 d DU . .
F5 F 0.4444(5) 0.0989(4) 0.5517(4) 0.0493(13) Uani 1 1 d DU . .
C51 C 0.1229(7) 0.2678(5) 0.6620(5) 0.0240(16) Uani 1 1 d DU . .
C52 C 0.0391(7) 0.3032(6) 0.7345(5) 0.0358(19) Uani 1 1 d DU . .
C53 C 0.0436(8) 0.4126(6) 0.7778(5) 0.0379(19) Uani 1 1 d DU . .
C54 C 0.1377(8) 0.4924(6) 0.7472(6) 0.042(2) Uani 1 1 d DU . .
C55 C 0.2240(8) 0.4622(6) 0.6742(6) 0.042(2) Uani 1 1 d DU . .
C56 C 0.2164(8) 0.3496(6) 0.6329(6) 0.0348(19) Uani 1 1 d DU . .
F6 F 0.3026(5) 0.3220(3) 0.5612(4) 0.0482(13) Uani 1 1 d DU . .
F7 F 0.3118(5) 0.5401(4) 0.6431(4) 0.0626(16) Uani 1 1 d DU . .
F8 F 0.1435(6) 0.6015(3) 0.7883(4) 0.0659(17) Uani 1 1 d DU . .
F9 F -0.0395(5) 0.4434(4) 0.8483(4) 0.0594(15) Uani 1 1 d DU . .
F10 F -0.0557(5) 0.2262(3) 0.7624(3) 0.0431(12) Uani 1 1 d DU . .
C99 C 0.457(4) 0.520(2) 0.008(3) 0.148(13) Uiso 0.50 1 d PD A -1
H99A H 0.5557 0.5631 0.0124 0.178 Uiso 0.50 1 calc PR A -1
H99B H 0.4508 0.4888 0.0660 0.178 Uiso 0.50 1 calc PR A -1
Cl1 Cl 0.3406(19) 0.6168(13) 0.0197(13) 0.296(8) Uiso 0.50 1 d PD A -1
Cl2 Cl 0.443(3) 0.4046(18) -0.0928(17) 0.420(13) 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'
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'
Se Se -0.0929 2.2259 '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'
Cl Cl 0.1484 0.1585 '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_3
_geom_angle_publ_flag
P Au1 Se 175.14(5) . y
C41 Au2 C51 89.7(2) . y
C41 Au2 Se 177.92(18) . y
C51 Au2 Se 92.37(17) . y
C41 Au2 Se 92.14(18) 2_556 y
C51 Au2 Se 177.94(18) 2_556 y
Se Au2 Se 85.77(3) 2_556 y
Au1 Se Au2 88.20(3) . y
Au1 Se Au2 95.82(3) 2_556 y
Au2 Se Au2 94.23(3) 2_556 y
C31 P C21 106.6(3) . ?
C31 P C11 107.3(3) . ?
C21 P C11 104.4(3) . ?
C31 P Au1 110.5(2) . y
C21 P Au1 111.3(2) . y
C11 P Au1 116.3(2) . y
C16 C11 C12 119.8(8) . ?
C16 C11 P 122.3(6) . ?
C12 C11 P 117.8(6) . ?
C11 C12 C13 120.3(8) . ?
C14 C13 C12 119.7(8) . ?
C13 C14 C15 120.7(8) . ?
C14 C15 C16 119.9(8) . ?
C11 C16 C15 119.7(8) . ?
C22 C21 C26 117.8(7) . ?
C22 C21 P 121.0(6) . ?
C26 C21 P 121.2(6) . ?
C23 C22 C21 120.3(8) . ?
C24 C23 C22 121.8(8) . ?
C23 C24 C25 119.9(8) . ?
C24 C25 C26 119.4(8) . ?
C21 C26 C25 120.8(8) . ?
C32 C31 C36 118.0(8) . ?
C32 C31 P 119.2(6) . ?
C36 C31 P 122.7(5) . ?
C33 C32 C31 120.2(8) . ?
C34 C33 C32 120.2(8) . ?
C35 C34 C33 120.5(9) . ?
C34 C35 C36 120.3(8) . ?
C35 C36 C31 120.7(8) . ?
C42 C41 C46 115.9(8) . ?
C42 C41 Au2 122.2(5) . y
C46 C41 Au2 121.9(5) . y
F1 C42 C41 119.7(7) . ?
F1 C42 C43 117.5(7) . ?
C41 C42 C43 122.8(8) . ?
F2 C43 C44 121.3(8) . ?
F2 C43 C42 120.1(8) . ?
C44 C43 C42 118.6(8) . ?
F3 C44 C45 119.2(7) . ?
F3 C44 C43 119.4(7) . ?
C45 C44 C43 121.2(8) . ?
F4 C45 C44 120.2(7) . ?
F4 C45 C46 120.6(8) . ?
C44 C45 C46 119.2(8) . ?
F5 C46 C45 117.5(7) . ?
F5 C46 C41 120.2(7) . ?
C45 C46 C41 122.2(8) . ?
C52 C51 C56 116.9(7) . ?
C52 C51 Au2 123.4(5) . y
C56 C51 Au2 119.6(5) . y
F10 C52 C53 118.1(7) . ?
F10 C52 C51 118.4(6) . ?
C53 C52 C51 123.4(7) . ?
F9 C53 C52 121.4(7) . ?
F9 C53 C54 120.2(7) . ?
C52 C53 C54 118.4(7) . ?
F8 C54 C55 119.3(7) . ?
F8 C54 C53 119.6(7) . ?
C55 C54 C53 121.0(8) . ?
F7 C55 C54 120.6(7) . ?
F7 C55 C56 121.0(7) . ?
C54 C55 C56 118.4(7) . ?
F6 C56 C55 117.3(7) . ?
F6 C56 C51 120.9(6) . ?
C55 C56 C51 121.8(7) . ?
Cl2 C99 Cl1 123(3) . ?
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
Au1 P 2.273(2) . y
Au1 Se 2.4225(9) . y
Au2 C41 2.046(8) . y
Au2 C51 2.070(7) . y
Au2 Se 2.4802(8) . y
Au2 Se 2.4801(8) 2_556 ?
P C31 1.807(8) . ?
P C21 1.819(7) . ?
P C11 1.822(8) . ?
C11 C16 1.376(9) . ?
C11 C12 1.374(9) . ?
C12 C13 1.396(10) . ?
C13 C14 1.360(10) . ?
C14 C15 1.370(10) . ?
C15 C16 1.397(10) . ?
C21 C22 1.394(9) . ?
C21 C26 1.400(9) . ?
C22 C23 1.381(9) . ?
C23 C24 1.355(10) . ?
C24 C25 1.379(10) . ?
C25 C26 1.408(9) . ?
C31 C32 1.393(9) . ?
C31 C36 1.396(9) . ?
C32 C33 1.386(10) . ?
C33 C34 1.362(10) . ?
C34 C35 1.362(10) . ?
C35 C36 1.371(10) . ?
C41 C42 1.382(9) . ?
C41 C46 1.390(9) . ?
C42 F1 1.358(8) . ?
C42 C43 1.387(10) . ?
C43 F2 1.344(9) . ?
C43 C44 1.363(10) . ?
C44 F3 1.353(9) . ?
C44 C45 1.361(10) . ?
C45 F4 1.350(9) . ?
C45 C46 1.383(10) . ?
C46 F5 1.357(8) . ?
C51 C52 1.371(9) . ?
C51 C56 1.390(8) . ?
C52 F10 1.347(8) . ?
C52 C53 1.362(9) . ?
C53 F9 1.333(8) . ?
C53 C54 1.385(9) . ?
C54 F8 1.350(8) . ?
C54 C55 1.378(10) . ?
C55 F7 1.341(8) . ?
C55 C56 1.387(9) . ?
C56 F6 1.357(8) . ?
C99 Cl2 1.78(3) . ?
C99 Cl1 1.75(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139106582
