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#$Date: 2018-09-08 18:12:55 +0300 (Sat, 08 Sep 2018) $
#$Revision: 210566 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/38/7113846.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_7113846
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 Te4'
_chemical_formula_weight         1583.07
_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                81.459(2)
_cell_angle_beta                 77.221(2)
_cell_angle_gamma                72.994(2)
_cell_formula_units_Z            1
_cell_length_a                   10.4984(11)
_cell_length_b                   10.5260(11)
_cell_length_c                   11.1529(11)
_cell_measurement_temperature    153(2)
_cell_volume                     1144.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13840
_diffrn_reflns_theta_full        28.75
_diffrn_reflns_theta_max         28.75
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    9.001
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    2.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             724
_refine_diff_density_max         1.144
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0265
_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)+(0.0342P)²+0.2178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0703
_reflns_number_gt                4245
_reflns_number_total             5450
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7103890
_cod_data_source_file            b306415h.txt
_cod_data_source_block           au2te4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7113846
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 0.026384(18) 0.455207(16) 0.378390(13) 0.04032(7) Uani 1 1 d .
Te2 Te 0.27743(3) 0.44580(3) 0.35641(3) 0.04788(9) Uani 1 1 d .
Te1 Te -0.22488(3) 0.46437(3) 0.41006(3) 0.04550(9) Uani 1 1 d .
P1 P 0.22694(10) -0.04003(10) 0.15877(9) 0.0296(2) Uani 1 1 d .
C1 C 0.0691(4) -0.0433(4) 0.2604(3) 0.0313(8) Uani 1 1 d .
C7 C 0.3547(4) -0.0729(4) 0.2503(3) 0.0330(8) Uani 1 1 d .
C13 C 0.2117(4) 0.1175(4) 0.0698(3) 0.0329(8) Uani 1 1 d .
C18 C 0.1929(4) 0.2333(4) 0.1262(4) 0.0366(9) Uani 1 1 d .
H18 H 0.1932 0.2281 0.2101 0.044 Uiso 1 1 calc R
C2 C -0.0164(4) 0.0727(4) 0.3089(4) 0.0395(9) Uani 1 1 d .
H2 H 0.0030 0.1541 0.2817 0.047 Uiso 1 1 calc R
C20 C 0.1766(5) -0.1940(4) 0.0036(4) 0.0435(10) Uani 1 1 d .
H20 H 0.0856 -0.1493 0.0269 0.052 Uiso 1 1 calc R
C24 C 0.4083(4) -0.2374(4) 0.0214(4) 0.0407(10) Uani 1 1 d .
H24 H 0.4737 -0.2224 0.0577 0.049 Uiso 1 1 calc R
C19 C 0.2730(4) -0.1678(4) 0.0562(3) 0.0328(8) Uani 1 1 d .
C6 C 0.0387(4) -0.1652(4) 0.3028(4) 0.0380(9) Uani 1 1 d .
H6 H 0.0946 -0.2437 0.2711 0.046 Uiso 1 1 calc R
C5 C -0.0746(4) -0.1671(4) 0.3916(4) 0.0405(10) Uani 1 1 d .
H5 H -0.0949 -0.2479 0.4203 0.049 Uiso 1 1 calc R
C14 C 0.2140(4) 0.1266(4) -0.0565(4) 0.0397(10) Uani 1 1 d .
H14 H 0.2276 0.0499 -0.0950 0.048 Uiso 1 1 calc R
C12 C 0.3698(4) -0.1875(4) 0.3314(4) 0.0400(10) Uani 1 1 d .
H12 H 0.3140 -0.2430 0.3362 0.048 Uiso 1 1 calc R
C4 C -0.1586(4) -0.0519(4) 0.4389(4) 0.0409(10) Uani 1 1 d .
H4 H -0.2348 -0.0553 0.4991 0.049 Uiso 1 1 calc R
C15 C 0.1959(5) 0.2498(5) -0.1252(4) 0.0481(11) Uani 1 1 d .
H15 H 0.1984 0.2555 -0.2097 0.058 Uiso 1 1 calc R
C3 C -0.1310(4) 0.0671(5) 0.3982(4) 0.0467(11) Uani 1 1 d .
H3 H -0.1887 0.1450 0.4300 0.056 Uiso 1 1 calc R
C8 C 0.4376(4) 0.0101(4) 0.2442(4) 0.0413(10) Uani 1 1 d .
H8 H 0.4289 0.0869 0.1898 0.050 Uiso 1 1 calc R
C11 C 0.4663(4) -0.2199(5) 0.4046(4) 0.0439(10) Uani 1 1 d .
H11 H 0.4767 -0.2978 0.4576 0.053 Uiso 1 1 calc R
C17 C 0.1737(5) 0.3557(4) 0.0571(4) 0.0421(10) Uani 1 1 d .
H17 H 0.1604 0.4328 0.0949 0.051 Uiso 1 1 calc R
C21 C 0.2139(5) -0.2857(5) -0.0830(5) 0.0536(12) Uani 1 1 d .
H21 H 0.1484 -0.3031 -0.1173 0.064 Uiso 1 1 calc R
C16 C 0.1744(5) 0.3637(4) -0.0677(4) 0.0467(11) Uani 1 1 d .
H16 H 0.1603 0.4464 -0.1133 0.056 Uiso 1 1 calc R
C9 C 0.5334(5) -0.0221(5) 0.3194(4) 0.0494(12) Uani 1 1 d .
H9 H 0.5886 0.0336 0.3163 0.059 Uiso 1 1 calc R
C10 C 0.5470(4) -0.1370(5) 0.3992(4) 0.0474(11) Uani 1 1 d .
H10 H 0.6113 -0.1581 0.4496 0.057 Uiso 1 1 calc R
C23 C 0.4469(5) -0.3277(5) -0.0653(4) 0.0509(12) Uani 1 1 d .
H23 H 0.5378 -0.3726 -0.0886 0.061 Uiso 1 1 calc R
C22 C 0.3488(6) -0.3514(5) -0.1182(4) 0.0559(13) Uani 1 1 d .
H22 H 0.3744 -0.4120 -0.1776 0.067 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'
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_3
Te1 Au1 Te2 177.609(10) .
Te1 Au1 Au1 88.219(10) 2_566
Te2 Au1 Au1 89.524(10) 2_566
Au1 Te2 Te1 90.274(11) 2_566
Au1 Te1 Te2 91.973(12) 2_566
C19 P1 C13 108.75(18) .
C19 P1 C7 108.39(19) .
C13 P1 C7 111.40(19) .
C19 P1 C1 109.78(18) .
C13 P1 C1 110.28(18) .
C7 P1 C1 108.20(18) .
C2 C1 C6 119.3(4) .
C2 C1 P1 120.2(3) .
C6 C1 P1 120.1(3) .
C12 C7 C8 119.3(4) .
C12 C7 P1 117.3(3) .
C8 C7 P1 123.3(3) .
C14 C13 C18 119.3(4) .
C14 C13 P1 120.0(3) .
C18 C13 P1 120.7(3) .
C17 C18 C13 120.0(4) .
C1 C2 C3 120.0(4) .
C21 C20 C19 120.8(4) .
C23 C24 C19 121.2(4) .
C20 C19 C24 118.6(4) .
C20 C19 P1 120.9(3) .
C24 C19 P1 120.4(3) .
C5 C6 C1 119.2(4) .
C6 C5 C4 121.1(4) .
C15 C14 C13 120.3(4) .
C11 C12 C7 120.8(4) .
C3 C4 C5 120.4(4) .
C16 C15 C14 119.8(4) .
C4 C3 C2 120.0(4) .
C9 C8 C7 119.6(4) .
C10 C11 C12 119.6(4) .
C16 C17 C18 120.2(4) .
C22 C21 C20 119.6(4) .
C17 C16 C15 120.5(4) .
C10 C9 C8 120.1(4) .
C11 C10 C9 120.5(4) .
C24 C23 C22 119.3(4) .
C21 C22 C23 120.4(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 Te1 2.5576(5) .
Au1 Te2 2.5660(5) .
Au1 Au1 2.8886(4) 2_566
Te2 Te1 2.7880(5) 2_566
Te1 Te2 2.7880(5) 2_566
P1 C19 1.784(4) .
P1 C13 1.785(4) .
P1 C7 1.787(4) .
P1 C1 1.795(4) .
C1 C2 1.389(5) .
C1 C6 1.401(5) .
C7 C12 1.387(6) .
C7 C8 1.388(5) .
C13 C14 1.393(5) .
C13 C18 1.397(5) .
C18 C17 1.385(6) .
C2 C3 1.392(6) .
C20 C21 1.381(6) .
C20 C19 1.385(6) .
C24 C23 1.370(6) .
C24 C19 1.392(6) .
C6 C5 1.373(6) .
C5 C4 1.374(6) .
C14 C15 1.389(6) .
C12 C11 1.375(6) .
C4 C3 1.358(6) .
C15 C16 1.381(6) .
C8 C9 1.386(6) .
C11 C10 1.371(6) .
C17 C16 1.381(6) .
C21 C22 1.378(7) .
C9 C10 1.381(7) .
C23 C22 1.390(7) .
