#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/38/7103892.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_7103892
loop_
_publ_author_name
'Dibrov, Sergey M.'
'Ibers, James A.'
_publ_section_title
;
 [TeSe₃]²⁻ and [TeSe₂]² as synthons
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   17
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2158
_journal_page_last               2159
_journal_paper_doi               10.1039/b306415h
_journal_year                    2003
_chemical_formula_sum            'C48 H40 Au2 P2 Se0.61 Te4.39'
_chemical_formula_weight         1681.00
_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                104.928(4)
_cell_angle_beta                 95.396(4)
_cell_angle_gamma                98.466(4)
_cell_formula_units_Z            2
_cell_length_a                   10.591(3)
_cell_length_b                   11.161(3)
_cell_length_c                   21.245(5)
_cell_measurement_temperature    153(2)
_cell_volume                     2377.1(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0482
_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       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19937
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    9.377
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1530.2
_refine_diff_density_max         7.069
_refine_diff_density_min         -5.714
_refine_diff_density_rms         0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.929
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         6844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.929
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.157
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.1848
_reflns_number_gt                5836
_reflns_number_total             6844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306415h.txt
_cod_data_source_block           Te2Au2Te2Se
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7103892
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 0.82790(5) 0.30404(5) 0.24101(3) 0.0333(2) Uani 1 1 d . . .
Au2 Au 0.75611(5) 0.57358(5) 0.26016(3) 0.0360(2) Uani 1 1 d . . .
Te1 Te 0.92154(9) 0.38489(8) 0.36234(5) 0.0342(3) Uani 1 1 d . . .
Te2 Te 0.84921(9) 0.61834(9) 0.38133(5) 0.0379(3) Uani 1 1 d . . .
Te3 Te 0.73988(12) 0.20529(15) 0.11983(6) 0.0703(4) Uani 1 1 d . . .
Te4 Te 0.64661(13) 0.53567(14) 0.14348(7) 0.0776(5) Uani 1 1 d . . .
Te5 Te 0.79257(13) 0.40352(13) 0.07791(7) 0.0534(6) Uani 0.395(12) 1 d P . .
Se5 Se 0.79257(13) 0.40352(13) 0.07791(7) 0.0534(6) Uani 0.605(12) 1 d P . .
P1 P 0.2627(3) 0.1003(3) 0.15382(15) 0.0246(7) Uani 1 1 d . . .
P2 P 0.3436(3) 0.8167(3) 0.36852(16) 0.0229(7) Uani 1 1 d . . .
C9 C -0.0981(14) -0.0273(14) 0.1862(7) 0.046(4) Uani 1 1 d . . .
H9 H -0.1733 0.0068 0.1959 0.055 Uiso 1 1 calc R . .
C25 C 0.3616(11) 0.7355(11) 0.4307(6) 0.022(3) Uani 1 1 d . . .
C7 C 0.1210(12) -0.0004(11) 0.1627(6) 0.027(3) Uani 1 1 d . . .
C32 C 0.6012(11) 0.8422(12) 0.3479(6) 0.025(3) Uani 1 1 d . . .
H32 H 0.5929 0.7545 0.3438 0.030 Uiso 1 1 calc R . .
C37 C 0.2382(11) 0.9258(11) 0.3928(6) 0.023(3) Uani 1 1 d . . .
C33 C 0.7150(11) 0.9098(12) 0.3407(6) 0.030(3) Uani 1 1 d . . .
H33 H 0.7860 0.8682 0.3315 0.036 Uiso 1 1 calc R . .
C29 C 0.4885(14) 0.6769(13) 0.5147(7) 0.035(3) Uani 1 1 d . . .
H29 H 0.5685 0.6827 0.5406 0.042 Uiso 1 1 calc R . .
C2 C 0.3936(13) -0.0503(13) 0.0662(7) 0.034(3) Uani 1 1 d . . .
H2 H 0.3413 -0.0317 0.0324 0.041 Uiso 1 1 calc R . .
C8 C 0.0078(12) 0.0478(13) 0.1755(7) 0.035(3) Uani 1 1 d . . .
H8 H 0.0046 0.1330 0.1768 0.041 Uiso 1 1 calc R . .
C36 C 0.5105(12) 1.0331(12) 0.3684(6) 0.030(3) Uani 1 1 d . . .
H36 H 0.4407 1.0759 0.3784 0.036 Uiso 1 1 calc R . .
C13 C 0.2286(12) 0.1756(11) 0.0898(6) 0.026(3) Uani 1 1 d . . .
C31 C 0.4973(12) 0.9044(12) 0.3614(6) 0.027(3) Uani 1 1 d . . .
C35 C 0.6278(12) 1.0981(12) 0.3604(6) 0.032(3) Uani 1 1 d . . .
H35 H 0.6378 1.1859 0.3647 0.039 Uiso 1 1 calc R . .
C39 C 0.1561(13) 1.0666(13) 0.4782(7) 0.038(4) Uani 1 1 d . . .
H39 H 0.1497 1.0992 0.5235 0.046 Uiso 1 1 calc R . .
C43 C 0.2782(11) 0.7042(11) 0.2908(6) 0.024(3) Uani 1 1 d . . .
C34 C 0.7287(12) 1.0370(12) 0.3466(6) 0.030(3) Uani 1 1 d . . .
H34 H 0.8083 1.0821 0.3410 0.036 Uiso 1 1 calc R . .
C1 C 0.3835(11) 0.0057(12) 0.1333(6) 0.025(3) Uani 1 1 d . . .
C30 C 0.4811(12) 0.7440(12) 0.4680(6) 0.032(3) Uani 1 1 d . . .
H30 H 0.5560 0.7951 0.4615 0.038 Uiso 1 1 calc R . .
C6 C 0.4589(13) -0.0276(13) 0.1804(7) 0.037(3) Uani 1 1 d . . .
H6 H 0.4533 0.0083 0.2255 0.045 Uiso 1 1 calc R . .
C26 C 0.2524(12) 0.6608(13) 0.4409(6) 0.032(3) Uani 1 1 d . . .
H26 H 0.1713 0.6568 0.4164 0.039 Uiso 1 1 calc R . .
C14 C 0.3236(12) 0.2675(12) 0.0819(6) 0.028(3) Uani 1 1 d . . .
H14 H 0.4043 0.2885 0.1094 0.034 Uiso 1 1 calc R . .
C42 C 0.1690(13) 0.9697(13) 0.3465(7) 0.036(3) Uani 1 1 d . . .
H42 H 0.1727 0.9348 0.3010 0.044 Uiso 1 1 calc R . .
C38 C 0.2284(12) 0.9769(12) 0.4593(6) 0.030(3) Uani 1 1 d . . .
H38 H 0.2733 0.9480 0.4917 0.036 Uiso 1 1 calc R . .
C28 C 0.3770(13) 0.6002(12) 0.5235(6) 0.033(3) Uani 1 1 d . . .
H28 H 0.3823 0.5540 0.5552 0.039 Uiso 1 1 calc R . .
C12 C 0.1221(13) -0.1268(13) 0.1588(7) 0.037(3) Uani 1 1 d . . .
H12 H 0.1966 -0.1626 0.1497 0.045 Uiso 1 1 calc R . .
C18 C 0.1078(13) 0.1460(14) 0.0519(7) 0.040(4) Uani 1 1 d . . .
H18 H 0.0434 0.0826 0.0579 0.048 Uiso 1 1 calc R . .
C15 C 0.3020(14) 0.3289(12) 0.0342(7) 0.038(4) Uani 1 1 d . . .
H15 H 0.3689 0.3891 0.0274 0.045 Uiso 1 1 calc R . .
C27 C 0.2613(13) 0.5918(12) 0.4868(6) 0.034(3) Uani 1 1 d . . .
H27 H 0.1869 0.5389 0.4925 0.041 Uiso 1 1 calc R . .
C19 C 0.3229(12) 0.2218(11) 0.2292(6) 0.023(3) Uani 1 1 d . . .
C44 C 0.1503(12) 0.6428(13) 0.2822(7) 0.034(3) Uani 1 1 d . . .
H44 H 0.0976 0.6650 0.3156 0.040 Uiso 1 1 calc R . .
C21 C 0.5000(13) 0.3710(12) 0.2983(7) 0.034(3) Uani 1 1 d . . .
H21 H 0.5895 0.4049 0.3080 0.041 Uiso 1 1 calc R . .
C46 C 0.1739(12) 0.5183(13) 0.1767(7) 0.041(4) Uani 1 1 d . . .
H46 H 0.1384 0.4541 0.1375 0.049 Uiso 1 1 calc R . .
C24 C 0.2400(12) 0.2728(13) 0.2702(6) 0.034(3) Uani 1 1 d . . .
H24 H 0.1504 0.2388 0.2608 0.041 Uiso 1 1 calc R . .
C20 C 0.4540(12) 0.2711(13) 0.2444(6) 0.032(3) Uani 1 1 d . . .
H20 H 0.5123 0.2349 0.2171 0.038 Uiso 1 1 calc R . .
C5 C 0.5426(12) -0.1117(13) 0.1641(7) 0.033(3) Uani 1 1 d . . .
H5 H 0.5914 -0.1363 0.1970 0.040 Uiso 1 1 calc R . .
C4 C 0.5522(14) -0.1579(13) 0.0992(7) 0.043(4) Uani 1 1 d . . .
H4 H 0.6131 -0.2115 0.0873 0.052 Uiso 1 1 calc R . .
C45 C 0.1011(12) 0.5502(12) 0.2250(7) 0.031(3) Uani 1 1 d . . .
H45 H 0.0144 0.5079 0.2195 0.037 Uiso 1 1 calc R . .
C41 C 0.0953(14) 1.0626(14) 0.3649(7) 0.043(4) Uani 1 1 d . . .
H41 H 0.0495 1.0912 0.3326 0.051 Uiso 1 1 calc R . .
C3 C 0.4779(15) -0.1304(13) 0.0504(7) 0.043(4) Uani 1 1 d . . .
H3 H 0.4851 -0.1672 0.0056 0.051 Uiso 1 1 calc R . .
C22 C 0.4161(12) 0.4217(12) 0.3381(6) 0.031(3) Uani 1 1 d . . .
H22 H 0.4480 0.4914 0.3755 0.037 Uiso 1 1 calc R . .
C11 C 0.0104(15) -0.1991(14) 0.1686(7) 0.046(4) Uani 1 1 d . . .
H11 H 0.0083 -0.2860 0.1652 0.055 Uiso 1 1 calc R . .
C23 C 0.2865(13) 0.3735(14) 0.3250(7) 0.041(4) Uani 1 1 d . . .
H23 H 0.2292 0.4090 0.3533 0.049 Uiso 1 1 calc R . .
C40 C 0.0895(13) 1.1126(13) 0.4305(7) 0.041(4) Uani 1 1 d . . .
H40 H 0.0412 1.1777 0.4440 0.049 Uiso 1 1 calc R . .
C48 C 0.3496(13) 0.6763(14) 0.2415(8) 0.046(4) Uani 1 1 d . . .
H48 H 0.4341 0.7227 0.2456 0.056 Uiso 1 1 calc R . .
C17 C 0.0817(16) 0.2104(16) 0.0051(7) 0.055(5) Uani 1 1 d . . .
H17 H -0.0012 0.1931 -0.0200 0.066 Uiso 1 1 calc R . .
C16 C 0.1804(16) 0.3016(15) -0.0043(7) 0.048(4) Uani 1 1 d . . .
H16 H 0.1645 0.3446 -0.0367 0.058 Uiso 1 1 calc R . .
C10 C -0.0962(15) -0.1468(15) 0.1830(7) 0.049(4) Uani 1 1 d . . .
H10 H -0.1701 -0.1974 0.1909 0.058 Uiso 1 1 calc R . .
C47 C 0.2997(16) 0.5789(19) 0.1841(8) 0.070(6) Uani 1 1 d . . .
H47 H 0.3521 0.5551 0.1507 0.084 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'
Se Se -0.0929 2.2259 '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'
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
Te1 Au1 Te3 175.11(4) . . ?
Te1 Au1 Au2 84.81(3) . . ?
Te3 Au1 Au2 100.08(4) . . ?
Te4 Au2 Te2 175.09(4) . . ?
Te4 Au2 Au1 96.46(4) . . ?
Te2 Au2 Au1 86.58(3) . . ?
Au1 Te1 Te2 95.51(4) . . ?
Au2 Te2 Te1 92.99(4) . . ?
Au1 Te3 Te5 98.69(6) . . ?
Au2 Te4 Te5 101.06(6) . . ?
Te4 Te5 Te3 97.66(6) . . ?
C1 P1 C7 108.1(6) . . ?
C1 P1 C19 109.0(6) . . ?
C7 P1 C19 111.1(6) . . ?
C1 P1 C13 109.8(6) . . ?
C7 P1 C13 110.8(6) . . ?
C19 P1 C13 108.1(6) . . ?
C37 P2 C43 110.9(6) . . ?
C37 P2 C25 107.9(6) . . ?
C43 P2 C25 109.4(6) . . ?
C37 P2 C31 108.3(6) . . ?
C43 P2 C31 109.6(6) . . ?
C25 P2 C31 110.8(6) . . ?
C10 C9 C8 120.5(15) . . ?
C26 C25 C30 119.8(11) . . ?
C26 C25 P2 117.8(9) . . ?
C30 C25 P2 122.4(9) . . ?
C8 C7 C12 118.8(12) . . ?
C8 C7 P1 120.5(10) . . ?
C12 C7 P1 120.7(10) . . ?
C33 C32 C31 118.9(12) . . ?
C38 C37 C42 117.7(12) . . ?
C38 C37 P2 121.0(10) . . ?
C42 C37 P2 121.2(10) . . ?
C32 C33 C34 121.3(12) . . ?
C30 C29 C28 119.8(12) . . ?
C3 C2 C1 120.2(12) . . ?
C9 C8 C7 120.5(14) . . ?
C31 C36 C35 118.8(12) . . ?
C14 C13 C18 121.2(12) . . ?
C14 C13 P1 118.0(9) . . ?
C18 C13 P1 120.7(10) . . ?
C32 C31 C36 120.4(11) . . ?
C32 C31 P2 120.0(10) . . ?
C36 C31 P2 119.6(10) . . ?
C34 C35 C36 120.7(13) . . ?
C38 C39 C40 120.2(13) . . ?
C48 C43 C44 119.4(12) . . ?
C48 C43 P2 121.9(10) . . ?
C44 C43 P2 118.7(10) . . ?
C35 C34 C33 119.9(12) . . ?
C6 C1 C2 117.5(12) . . ?
C6 C1 P1 122.1(10) . . ?
C2 C1 P1 120.0(9) . . ?
C29 C30 C25 119.4(12) . . ?
C5 C6 C1 122.3(13) . . ?
C27 C26 C25 120.4(12) . . ?
C15 C14 C13 120.3(12) . . ?
C41 C42 C37 122.0(13) . . ?
C39 C38 C37 121.2(12) . . ?
C27 C28 C29 120.5(12) . . ?
C7 C12 C11 118.0(13) . . ?
C13 C18 C17 119.5(14) . . ?
C14 C15 C16 119.6(13) . . ?
C28 C27 C26 120.0(13) . . ?
C24 C19 C20 119.0(12) . . ?
C24 C19 P1 120.9(9) . . ?
C20 C19 P1 120.0(9) . . ?
C45 C44 C43 119.7(13) . . ?
C20 C21 C22 119.5(12) . . ?
C45 C46 C47 120.1(13) . . ?
C19 C24 C23 120.3(12) . . ?
C21 C20 C19 120.8(12) . . ?
C4 C5 C6 117.4(13) . . ?
C5 C4 C3 122.7(14) . . ?
C46 C45 C44 121.0(12) . . ?
C42 C41 C40 119.0(13) . . ?
C2 C3 C4 119.8(14) . . ?
C21 C22 C23 121.1(12) . . ?
C10 C11 C12 121.0(14) . . ?
C22 C23 C24 119.4(12) . . ?
C41 C40 C39 119.9(13) . . ?
C43 C48 C47 120.3(13) . . ?
C18 C17 C16 119.2(13) . . ?
C15 C16 C17 120.1(13) . . ?
C9 C10 C11 121.2(14) . . ?
C46 C47 C48 119.3(14) . . ?
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 Te1 2.5495(12) . ?
Au1 Te3 2.5486(14) . ?
Au1 Au2 3.1456(10) . ?
Au2 Te4 2.5385(15) . ?
Au2 Te2 2.5619(12) . ?
Te1 Te2 2.7645(14) . ?
Te3 Te5 2.597(2) . ?
Te4 Te5 2.554(2) . ?
P1 C1 1.791(12) . ?
P1 C7 1.793(13) . ?
P1 C19 1.801(13) . ?
P1 C13 1.810(13) . ?
P2 C37 1.783(12) . ?
P2 C43 1.801(13) . ?
P2 C25 1.795(12) . ?
P2 C31 1.813(13) . ?
C9 C10 1.32(2) . ?
C9 C8 1.371(19) . ?
C25 C26 1.391(17) . ?
C25 C30 1.406(17) . ?
C7 C8 1.406(17) . ?
C7 C12 1.393(18) . ?
C32 C33 1.368(17) . ?
C32 C31 1.398(17) . ?
C37 C38 1.401(17) . ?
C37 C42 1.402(18) . ?
C33 C34 1.377(17) . ?
C29 C30 1.392(18) . ?
C29 C28 1.411(19) . ?
C2 C3 1.358(18) . ?
C2 C1 1.421(18) . ?
C36 C31 1.390(18) . ?
C36 C35 1.391(18) . ?
C13 C14 1.381(18) . ?
C13 C18 1.392(18) . ?
C35 C34 1.365(17) . ?
C39 C38 1.351(18) . ?
C39 C40 1.42(2) . ?
C43 C48 1.348(18) . ?
C43 C44 1.397(17) . ?
C1 C6 1.381(18) . ?
C6 C5 1.386(19) . ?
C26 C27 1.395(18) . ?
C14 C15 1.382(19) . ?
C42 C41 1.388(19) . ?
C28 C27 1.366(19) . ?
C12 C11 1.39(2) . ?
C18 C17 1.40(2) . ?
C15 C16 1.41(2) . ?
C19 C24 1.374(17) . ?
C19 C20 1.391(17) . ?
C44 C45 1.375(18) . ?
C21 C20 1.367(18) . ?
C21 C22 1.367(18) . ?
C46 C45 1.347(19) . ?
C46 C47 1.38(2) . ?
C24 C23 1.386(18) . ?
C5 C4 1.363(19) . ?
C4 C3 1.37(2) . ?
C41 C40 1.37(2) . ?
C22 C23 1.373(18) . ?
C11 C10 1.37(2) . ?
C48 C47 1.41(2) . ?
C17 C16 1.41(2) . ?
