#------------------------------------------------------------------------------
#$Date: 2021-04-16 11:46:56 +0300 (Fri, 16 Apr 2021) $
#$Revision: 264242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/43/4084341.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_4084341
loop_
_publ_author_name
'Yang, Haifeng'
'Lin, Tzu-Pin'
'Gabbaï, François P.'
_publ_section_title
;
 Telluroether to Telluroxide Conversion in the Coordination Sphere of a
 Metal: Oxidation-Induced Umpolung of a Te--Au Bond
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4368
_journal_paper_doi               10.1021/om5003073
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C38 H32 Au Cl5 O P2 Te'
_chemical_formula_weight         1068.39
_chemical_name_common            teop2aucl
_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                98.479(2)
_cell_angle_beta                 109.941(2)
_cell_angle_gamma                99.162(2)
_cell_formula_units_Z            2
_cell_length_a                   11.475(2)
_cell_length_b                   13.030(3)
_cell_length_c                   14.275(3)
_cell_measurement_temperature    97(2)
_cell_volume                     1933.4(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      97(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22528
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    5.002
_exptl_absorpt_correction_T_max  0.7534
_exptl_absorpt_correction_T_min  0.4345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            light_yellow
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         6.060
_refine_diff_density_min         -2.387
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0414
_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)+(0.0581P)²+6.5285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                7835
_reflns_number_total             8992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5003073_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
Adding full bibliography for 4084339--4084341.cif.

2021-04-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C76 H64 Au2 Cl10 O2 P4 Te2'
_cod_original_formula_weight         2136.78
_cod_original_formula_units_Z            1
_cod_original_cell_volume        1933.5(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4084341
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
Au1 Au 0.709105(19) 0.769303(17) 0.242801(16) 0.01819(8) Uani 1 1 d .
Te1 Te 0.95623(3) 0.91291(3) 0.38462(3) 0.01746(9) Uani 1 1 d .
Cl1 Cl 0.51800(19) 0.8513(2) 0.19137(15) 0.0524(6) Uani 1 1 d .
Cl2 Cl 0.7470(2) 1.18620(17) 0.1186(2) 0.0544(5) Uani 1 1 d .
Cl3 Cl 0.95756(18) 1.09903(16) 0.22799(16) 0.0461(5) Uani 1 1 d .
Cl4 Cl 0.1767(3) 0.5774(2) 0.3270(2) 0.0758(8) Uani 1 1 d .
Cl5 Cl 0.1239(3) 0.3691(2) 0.1943(2) 0.0795(8) Uani 1 1 d .
P1 P 0.71984(14) 0.70347(12) 0.38707(11) 0.0195(3) Uani 1 1 d .
P2 P 0.80586(14) 0.75688(12) 0.12577(11) 0.0178(3) Uani 1 1 d .
O1 O 1.1043(4) 1.0104(3) 0.4715(3) 0.0249(9) Uani 1 1 d .
C1 C 0.9820(5) 0.7829(5) 0.4613(4) 0.0192(11) Uani 1 1 d .
C2 C 1.1079(7) 0.7807(7) 0.5173(5) 0.0375(17) Uani 1 1 d .
H2 H 1.1756 0.8322 0.5160 0.045 Uiso 1 1 calc R
C3 C 1.1345(7) 0.7055(7) 0.5735(6) 0.0428(19) Uani 1 1 d .
H3 H 1.2204 0.7050 0.6113 0.051 Uiso 1 1 calc R
C4 C 1.0377(8) 0.6307(6) 0.5757(6) 0.0414(18) Uani 1 1 d .
H4 H 1.0563 0.5786 0.6153 0.050 Uiso 1 1 calc R
C5 C 0.9141(7) 0.6308(5) 0.5208(5) 0.0335(15) Uani 1 1 d .
H5 H 0.8473 0.5788 0.5228 0.040 Uiso 1 1 calc R
C6 C 0.8846(6) 0.7066(5) 0.4617(5) 0.0238(12) Uani 1 1 d .
C7 C 0.6572(6) 0.7649(5) 0.4756(5) 0.0252(13) Uani 1 1 d .
C8 C 0.7242(7) 0.7936(6) 0.5795(5) 0.0339(16) Uani 1 1 d .
H8 H 0.8062 0.7791 0.6069 0.041 Uiso 1 1 calc R
C9 C 0.6748(7) 0.8426(6) 0.6441(6) 0.0430(19) Uani 1 1 d .
H9 H 0.7223 0.8614 0.7156 0.052 Uiso 1 1 calc R
C10 C 0.5567(8) 0.8645(6) 0.6054(6) 0.0420(19) Uani 1 1 d .
H10 H 0.5230 0.8998 0.6500 0.050 Uiso 1 1 calc R
C11 C 0.4872(10) 0.8354(8) 0.5022(7) 0.063(3) Uani 1 1 d .
H11 H 0.4042 0.8484 0.4756 0.075 Uiso 1 1 calc R
C12 C 0.5379(8) 0.7869(8) 0.4365(6) 0.049(2) Uani 1 1 d .
H12 H 0.4908 0.7689 0.3650 0.059 Uiso 1 1 calc R
C13 C 0.6404(6) 0.5628(5) 0.3492(5) 0.0233(12) Uani 1 1 d .
C14 C 0.5523(8) 0.5185(6) 0.3856(6) 0.0414(19) Uani 1 1 d .
H14 H 0.5325 0.5611 0.4355 0.050 Uiso 1 1 calc R
C15 C 0.4923(9) 0.4115(7) 0.3494(6) 0.052(2) Uani 1 1 d .
H15 H 0.4316 0.3816 0.3752 0.062 Uiso 1 1 calc R
C16 C 0.5186(7) 0.3484(5) 0.2778(5) 0.0371(16) Uani 1 1 d .
H16 H 0.4768 0.2752 0.2541 0.045 Uiso 1 1 calc R
C17 C 0.6052(7) 0.3910(5) 0.2405(5) 0.0316(14) Uani 1 1 d .
H17 H 0.6243 0.3472 0.1908 0.038 Uiso 1 1 calc R
C18 C 0.6658(6) 0.4984(5) 0.2747(5) 0.0312(14) Uani 1 1 d .
H18 H 0.7247 0.5279 0.2472 0.037 Uiso 1 1 calc R
C19 C 1.0446(5) 0.8552(4) 0.2815(4) 0.0203(11) Uani 1 1 d .
C20 C 1.1770(5) 0.8859(5) 0.3180(5) 0.0221(12) Uani 1 1 d .
H20 H 1.2223 0.9293 0.3846 0.027 Uiso 1 1 calc R
C21 C 1.2430(6) 0.8535(5) 0.2579(5) 0.0230(12) Uani 1 1 d .
H21 H 1.3331 0.8755 0.2833 0.028 Uiso 1 1 calc R
C22 C 1.1788(6) 0.7898(5) 0.1615(5) 0.0244(13) Uani 1 1 d .
H22 H 1.2246 0.7664 0.1214 0.029 Uiso 1 1 calc R
C23 C 1.0473(6) 0.7602(5) 0.1236(5) 0.0209(12) Uani 1 1 d .
H23 H 1.0031 0.7175 0.0566 0.025 Uiso 1 1 calc R
C24 C 0.9783(5) 0.7922(5) 0.1827(4) 0.0184(11) Uani 1 1 d .
C25 C 0.7602(5) 0.8340(4) 0.0278(4) 0.0173(11) Uani 1 1 d .
C26 C 0.8438(6) 0.8829(5) -0.0109(5) 0.0246(13) Uani 1 1 d .
H26 H 0.9279 0.8719 0.0085 0.030 Uiso 1 1 calc R
C27 C 0.8038(6) 0.9491(5) -0.0792(5) 0.0290(14) Uani 1 1 d .
H27 H 0.8615 0.9836 -0.1053 0.035 Uiso 1 1 calc R
C28 C 0.6812(6) 0.9643(5) -0.1088(5) 0.0260(13) Uani 1 1 d .
H28 H 0.6549 1.0096 -0.1545 0.031 Uiso 1 1 calc R
C29 C 0.5967(6) 0.9133(5) -0.0716(5) 0.0266(13) Uani 1 1 d .
H29 H 0.5120 0.9229 -0.0927 0.032 Uiso 1 1 calc R
C30 C 0.6352(6) 0.8486(5) -0.0040(4) 0.0213(12) Uani 1 1 d .
H30 H 0.5767 0.8137 0.0212 0.026 Uiso 1 1 calc R
C31 C 0.7666(5) 0.6175(5) 0.0606(5) 0.0218(12) Uani 1 1 d .
C32 C 0.8381(6) 0.5483(5) 0.1043(6) 0.0317(15) Uani 1 1 d .
H32 H 0.9146 0.5752 0.1625 0.038 Uiso 1 1 calc R
C33 C 0.7970(7) 0.4383(6) 0.0621(6) 0.0382(17) Uani 1 1 d .
H33 H 0.8467 0.3910 0.0911 0.046 Uiso 1 1 calc R
C34 C 0.6859(7) 0.3993(5) -0.0203(6) 0.0379(17) Uani 1 1 d .
H34 H 0.6573 0.3247 -0.0472 0.045 Uiso 1 1 calc R
C35 C 0.6139(7) 0.4682(6) -0.0653(6) 0.0380(17) Uani 1 1 d .
H35 H 0.5378 0.4410 -0.1238 0.046 Uiso 1 1 calc R
C36 C 0.6545(7) 0.5762(5) -0.0240(5) 0.0329(15) Uani 1 1 d .
H36 H 0.6049 0.6232 -0.0539 0.040 Uiso 1 1 calc R
C37 C 0.7941(7) 1.0917(6) 0.1912(6) 0.0384(17) Uani 1 1 d .
H37A H 0.7726 1.1042 0.2529 0.046 Uiso 1 1 calc R
H37B H 0.7467 1.0194 0.1506 0.046 Uiso 1 1 calc R
C38 C 0.1940(11) 0.5049(9) 0.2214(9) 0.075(3) Uani 1 1 d .
H38A H 0.2858 0.5136 0.2342 0.090 Uiso 1 1 calc R
H38B H 0.1552 0.5344 0.1610 0.090 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'
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'
Te Te -0.5308 1.6751 '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'
O O 0.0106 0.0060 '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
P2 Au1 P1 136.71(5) . .
P2 Au1 Cl1 113.90(6) . .
P1 Au1 Cl1 108.59(6) . .
P2 Au1 Te1 85.29(4) . .
P1 Au1 Te1 82.74(4) . .
Cl1 Au1 Te1 117.05(6) . .
O1 Te1 C1 97.9(2) . .
O1 Te1 C19 93.2(2) . .
C1 Te1 C19 92.5(2) . .
O1 Te1 O1 77.05(17) . 2_776
C1 Te1 O1 84.47(18) . 2_776
C19 Te1 O1 169.22(18) . 2_776
O1 Te1 Au1 175.86(14) . .
C1 Te1 Au1 85.56(15) . .
C19 Te1 Au1 88.96(15) . .
O1 Te1 Au1 101.10(9) 2_776 .
C7 P1 C6 106.0(3) . .
C7 P1 C13 106.3(3) . .
C6 P1 C13 104.8(3) . .
C7 P1 Au1 119.8(2) . .
C6 P1 Au1 109.4(2) . .
C13 P1 Au1 109.5(2) . .
C24 P2 C31 104.8(3) . .
C24 P2 C25 106.2(3) . .
C31 P2 C25 107.3(3) . .
C24 P2 Au1 113.87(19) . .
C31 P2 Au1 107.81(19) . .
C25 P2 Au1 116.11(19) . .
Te1 O1 Te1 102.95(17) . 2_776
C6 C1 C2 119.2(6) . .
C6 C1 Te1 124.7(4) . .
C2 C1 Te1 116.1(5) . .
C3 C2 C1 120.9(7) . .
C2 C3 C4 120.1(7) . .
C5 C4 C3 120.0(7) . .
C4 C5 C6 120.8(7) . .
C1 C6 C5 119.0(6) . .
C1 C6 P1 120.9(5) . .
C5 C6 P1 120.1(5) . .
C12 C7 C8 118.8(6) . .
C12 C7 P1 118.2(5) . .
C8 C7 P1 123.0(5) . .
C7 C8 C9 121.3(7) . .
C10 C9 C8 119.9(7) . .
C9 C10 C11 119.9(7) . .
C10 C11 C12 120.2(8) . .
C7 C12 C11 119.9(8) . .
C14 C13 C18 118.5(6) . .
C14 C13 P1 123.7(5) . .
C18 C13 P1 117.7(5) . .
C13 C14 C15 120.0(7) . .
C16 C15 C14 121.4(7) . .
C15 C16 C17 119.5(7) . .
C16 C17 C18 120.3(7) . .
C17 C18 C13 120.3(6) . .
C20 C19 C24 119.4(5) . .
C20 C19 Te1 115.8(4) . .
C24 C19 Te1 124.8(4) . .
C21 C20 C19 120.4(6) . .
C20 C21 C22 120.6(6) . .
C23 C22 C21 119.6(6) . .
C22 C23 C24 120.9(6) . .
C19 C24 C23 119.1(5) . .
C19 C24 P2 122.2(4) . .
C23 C24 P2 118.6(4) . .
C26 C25 C30 119.4(5) . .
C26 C25 P2 123.4(4) . .
C30 C25 P2 117.1(4) . .
C25 C26 C27 119.6(6) . .
C28 C27 C26 120.5(6) . .
C27 C28 C29 119.8(6) . .
C28 C29 C30 120.2(6) . .
C29 C30 C25 120.4(6) . .
C36 C31 C32 119.1(6) . .
C36 C31 P2 120.2(5) . .
C32 C31 P2 119.9(5) . .
C31 C32 C33 119.8(7) . .
C34 C33 C32 120.2(7) . .
C33 C34 C35 120.5(6) . .
C36 C35 C34 119.3(7) . .
C35 C36 C31 121.1(7) . .
Cl3 C37 Cl2 111.4(4) . .
Cl4 C38 Cl5 113.0(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P2 2.3005(15) .
Au1 P1 2.3182(15) .
Au1 Cl1 2.5238(17) .
Au1 Te1 2.9865(6) .
Te1 O1 1.857(4) .
Te1 C1 2.154(6) .
Te1 C19 2.167(6) .
Te1 O1 2.507(4) 2_776
Cl2 C37 1.758(7) .
Cl3 C37 1.750(8) .
Cl4 C38 1.747(12) .
Cl5 C38 1.750(12) .
P1 C7 1.805(6) .
P1 C6 1.817(6) .
P1 C13 1.823(6) .
P2 C24 1.815(6) .
P2 C31 1.823(6) .
P2 C25 1.822(6) .
O1 Te1 2.507(4) 2_776
C1 C6 1.374(8) .
C1 C2 1.400(8) .
C2 C3 1.364(11) .
C3 C4 1.369(12) .
C4 C5 1.367(10) .
C5 C6 1.400(9) .
C7 C12 1.386(10) .
C7 C8 1.377(9) .
C8 C9 1.371(10) .
C9 C10 1.372(12) .
C10 C11 1.374(12) .
C11 C12 1.389(11) .
C13 C14 1.373(9) .
C13 C18 1.396(9) .
C14 C15 1.387(10) .
C15 C16 1.361(11) .
C16 C17 1.361(10) .
C17 C18 1.392(9) .
C19 C20 1.394(8) .
C19 C24 1.404(8) .
C20 C21 1.389(8) .
C21 C22 1.379(9) .
C22 C23 1.384(8) .
C23 C24 1.403(8) .
C25 C26 1.380(8) .
C25 C30 1.403(8) .
C26 C27 1.405(9) .
C27 C28 1.380(9) .
C28 C29 1.382(9) .
C29 C30 1.381(8) .
C31 C36 1.390(9) .
C31 C32 1.387(9) .
C32 C33 1.405(10) .
C33 C34 1.365(11) .
C34 C35 1.394(11) .
C35 C36 1.381(9) .
