#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:56:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179944 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/39/7023914.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_7023914
loop_
_publ_author_name
'Poropudas, Merja J.'
'Vigo, Ludmila'
'Oilunkaniemi, Raija'
'Laitinen, Risto S.'
_publ_section_title
;
 Versatile solid-state coordination chemistry of telluroether complexes of
 silver(i) and copper(i).
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16868
_journal_page_last               16877
_journal_paper_doi               10.1039/c3dt51840j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C25 H20 Ag F3 O3 S Se2'
_chemical_formula_weight         723.26
_chemical_name_systematic
;
bis(diphenylselane)silver trifluoromethylsulfonate
;
_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                93.697(5)
_cell_angle_beta                 104.738(5)
_cell_angle_gamma                104.824(5)
_cell_formula_units_Z            2
_cell_length_a                   10.087(5)
_cell_length_b                   10.175(5)
_cell_length_c                   13.076(5)
_cell_measurement_reflns_used    4354
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.63
_cell_volume                     1242.6(10)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker, 2008)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Branderburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Nonius kappaccd'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_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  0.1304
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17446
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    3.873
_exptl_absorpt_correction_T_max  0.5942
_exptl_absorpt_correction_T_min  0.5113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS in SHELXTL (Sheldrick, 2008)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.136
_refine_diff_density_min         -1.408
_refine_diff_density_rms         0.333
_refine_ls_extinction_coef       0.034(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                4354
_reflns_number_total             4805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51840j.txt
_cod_data_source_block           cmpd1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7023914
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
Ag1 Ag 0.83030(3) 0.39492(3) 0.38082(2) 0.02000(17) Uani 1 1 d .
Se1 Se 0.87694(4) 0.16881(4) 0.31188(3) 0.01709(17) Uani 1 1 d .
Se2 Se 0.61594(4) 0.49305(4) 0.31306(3) 0.01932(18) Uani 1 1 d .
S1 S 0.87680(11) 0.29287(10) 0.62213(8) 0.0173(2) Uani 1 1 d .
O1 O 0.9601(3) 0.3984(3) 0.5730(3) 0.0230(7) Uani 1 1 d .
O2 O 0.7616(3) 0.1950(3) 0.5448(3) 0.0296(7) Uani 1 1 d .
O3 O 0.8472(4) 0.3447(3) 0.7155(3) 0.0297(8) Uani 1 1 d .
F1 F 1.0363(4) 0.1350(4) 0.5952(3) 0.0524(10) Uani 1 1 d .
F2 F 1.1201(3) 0.2746(3) 0.7430(3) 0.0470(9) Uani 1 1 d .
F3 F 0.9425(3) 0.0962(3) 0.7244(2) 0.0298(6) Uani 1 1 d .
C1 C 1.0012(5) 0.1945(5) 0.6731(4) 0.0248(9) Uani 1 1 d .
C111 C 0.9200(4) 0.2077(4) 0.1795(4) 0.0197(8) Uani 1 1 d .
C112 C 0.8868(5) 0.1045(5) 0.0949(4) 0.0229(9) Uani 1 1 d .
H112 H 0.8402 0.0125 0.1004 0.028 Uiso 1 1 calc R
C113 C 0.9226(5) 0.1371(5) 0.0017(4) 0.0268(10) Uani 1 1 d .
H113 H 0.8973 0.0678 -0.0577 0.032 Uiso 1 1 calc R
C114 C 0.9954(5) 0.2710(5) -0.0042(4) 0.0304(11) Uani 1 1 d .
H114 H 1.0192 0.2933 -0.0680 0.036 Uiso 1 1 calc R
C115 C 1.0335(5) 0.3722(5) 0.0826(4) 0.0289(10) Uani 1 1 d .
H115 H 1.0869 0.4627 0.0794 0.035 Uiso 1 1 calc R
C116 C 0.9938(5) 0.3417(4) 0.1740(4) 0.0231(9) Uani 1 1 d .
H116 H 1.0166 0.4117 0.2326 0.028 Uiso 1 1 calc R
C121 C 0.6826(4) 0.0543(4) 0.2619(3) 0.0172(8) Uani 1 1 d .
C122 C 0.6391(5) -0.0386(4) 0.3286(4) 0.0218(9) Uani 1 1 d .
H122 H 0.7063 -0.0483 0.3913 0.026 Uiso 1 1 calc R
C123 C 0.4972(5) -0.1174(4) 0.3035(4) 0.0214(9) Uani 1 1 d .
H123 H 0.4669 -0.1803 0.3492 0.026 Uiso 1 1 calc R
C124 C 0.3999(5) -0.1031(4) 0.2109(4) 0.0234(9) Uani 1 1 d .
H124 H 0.3028 -0.1559 0.1934 0.028 Uiso 1 1 calc R
C125 C 0.4453(4) -0.0117(4) 0.1442(4) 0.0210(9) Uani 1 1 d .
H125 H 0.3789 -0.0040 0.0804 0.025 Uiso 1 1 calc R
C126 C 0.5855(5) 0.0684(4) 0.1690(3) 0.0206(9) Uani 1 1 d .
H126 H 0.6151 0.1319 0.1235 0.025 Uiso 1 1 calc R
C211 C 0.5504(4) 0.4047(4) 0.1667(3) 0.0185(8) Uani 1 1 d .
C212 C 0.4068(5) 0.3376(4) 0.1184(4) 0.0225(9) Uani 1 1 d .
H212 H 0.3388 0.3311 0.1578 0.027 Uiso 1 1 calc R
C213 C 0.3637(5) 0.2801(5) 0.0112(4) 0.0263(10) Uani 1 1 d .
H213 H 0.2659 0.2333 -0.0219 0.032 Uiso 1 1 calc R
C214 C 0.4612(5) 0.2904(5) -0.0475(4) 0.0252(10) Uani 1 1 d .
H214 H 0.4308 0.2516 -0.1206 0.030 Uiso 1 1 calc R
C215 C 0.6049(5) 0.3582(5) 0.0019(4) 0.0283(10) Uani 1 1 d .
H215 H 0.6727 0.3649 -0.0378 0.034 Uiso 1 1 calc R
C216 C 0.6501(5) 0.4164(4) 0.1090(4) 0.0233(9) Uani 1 1 d .
H216 H 0.7478 0.4634 0.1420 0.028 Uiso 1 1 calc R
C221 C 0.4692(4) 0.3803(4) 0.3653(3) 0.0189(8) Uani 1 1 d .
C222 C 0.4686(5) 0.2471(4) 0.3821(4) 0.0206(9) Uani 1 1 d .
H222 H 0.5425 0.2112 0.3705 0.025 Uiso 1 1 calc R
C223 C 0.3592(5) 0.1672(4) 0.4158(4) 0.0226(9) Uani 1 1 d .
H223 H 0.3565 0.0751 0.4260 0.027 Uiso 1 1 calc R
C224 C 0.2538(4) 0.2209(5) 0.4349(3) 0.0236(9) Uani 1 1 d .
H224 H 0.1797 0.1661 0.4594 0.028 Uiso 1 1 calc R
C225 C 0.2555(5) 0.3543(5) 0.4184(3) 0.0230(9) Uani 1 1 d .
H225 H 0.1826 0.3908 0.4315 0.028 Uiso 1 1 calc R
C226 C 0.3638(4) 0.4352(4) 0.3828(3) 0.0204(9) Uani 1 1 d .
H226 H 0.3652 0.5266 0.3707 0.024 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'
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'
S S 0.1246 0.1234 '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'
Ag Ag -0.8971 1.1015 '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
O1 Ag1 O1 73.83(11) 2_766 .
O1 Ag1 Se2 103.43(8) 2_766 .
O1 Ag1 Se2 125.92(7) . .
O1 Ag1 Se1 115.28(8) 2_766 .
O1 Ag1 Se1 95.16(7) . .
Se2 Ag1 Se1 130.26(2) . .
C121 Se1 C111 101.73(18) . .
C121 Se1 Ag1 99.14(12) . .
C111 Se1 Ag1 103.02(13) . .
C221 Se2 C211 98.33(17) . .
C221 Se2 Ag1 103.03(13) . .
C211 Se2 Ag1 98.83(12) . .
O3 S1 O2 117.3(2) . .
O3 S1 O1 114.46(18) . .
O2 S1 O1 112.5(2) . .
O3 S1 C1 103.7(2) . .
O2 S1 C1 103.7(2) . .
O1 S1 C1 103.0(2) . .
S1 O1 Ag1 141.77(19) . 2_766
S1 O1 Ag1 111.18(16) . .
Ag1 O1 Ag1 106.17(11) 2_766 .
F1 C1 F3 107.9(4) . .
F1 C1 F2 108.9(4) . .
F3 C1 F2 107.2(4) . .
F1 C1 S1 111.5(3) . .
F3 C1 S1 110.3(3) . .
F2 C1 S1 111.0(3) . .
C112 C111 C116 120.8(4) . .
C112 C111 Se1 121.3(3) . .
C116 C111 Se1 117.7(3) . .
C111 C112 C113 119.3(4) . .
C111 C112 H112 120.4 . .
C113 C112 H112 120.4 . .
C114 C113 C112 119.9(4) . .
C114 C113 H113 120.0 . .
C112 C113 H113 120.0 . .
C115 C114 C113 120.3(4) . .
C115 C114 H114 119.9 . .
C113 C114 H114 119.9 . .
C116 C115 C114 120.1(4) . .
C116 C115 H115 120.0 . .
C114 C115 H115 120.0 . .
C115 C116 C111 119.5(4) . .
C115 C116 H116 120.2 . .
C111 C116 H116 120.2 . .
C122 C121 C126 120.6(4) . .
C122 C121 Se1 116.0(3) . .
C126 C121 Se1 123.3(3) . .
C121 C122 C123 120.0(4) . .
C121 C122 H122 120.0 . .
C123 C122 H122 120.0 . .
C122 C123 C124 119.5(4) . .
C122 C123 H123 120.3 . .
C124 C123 H123 120.3 . .
C125 C124 C123 119.9(4) . .
C125 C124 H124 120.1 . .
C123 C124 H124 120.1 . .
C126 C125 C124 121.2(4) . .
C126 C125 H125 119.4 . .
C124 C125 H125 119.4 . .
C125 C126 C121 118.9(4) . .
C125 C126 H126 120.5 . .
C121 C126 H126 120.5 . .
C216 C211 C212 120.6(4) . .
C216 C211 Se2 117.9(3) . .
C212 C211 Se2 121.3(3) . .
C211 C212 C213 119.3(4) . .
C211 C212 H212 120.4 . .
C213 C212 H212 120.4 . .
C214 C213 C212 121.0(4) . .
C214 C213 H213 119.5 . .
C212 C213 H213 119.5 . .
C213 C214 C215 119.2(4) . .
C213 C214 H214 120.4 . .
C215 C214 H214 120.4 . .
C216 C215 C214 120.7(4) . .
C216 C215 H215 119.7 . .
C214 C215 H215 119.7 . .
C211 C216 C215 119.2(4) . .
C211 C216 H216 120.4 . .
C215 C216 H216 120.4 . .
C226 C221 C222 121.4(4) . .
C226 C221 Se2 118.0(3) . .
C222 C221 Se2 120.6(3) . .
C223 C222 C221 119.2(4) . .
C223 C222 H222 120.4 . .
C221 C222 H222 120.4 . .
C224 C223 C222 120.2(4) . .
C224 C223 H223 119.9 . .
C222 C223 H223 119.9 . .
C223 C224 C225 120.2(4) . .
C223 C224 H224 119.9 . .
C225 C224 H224 119.9 . .
C224 C225 C226 120.2(4) . .
C224 C225 H225 119.9 . .
C226 C225 H225 119.9 . .
C221 C226 C225 118.8(4) . .
C221 C226 H226 120.6 . .
C225 C226 H226 120.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O1 2.484(3) 2_766
Ag1 O1 2.515(3) .
Ag1 Se2 2.5887(11) .
Ag1 Se1 2.6133(11) .
Se1 C121 1.926(4) .
Se1 C111 1.930(5) .
Se2 C221 1.929(4) .
Se2 C211 1.933(4) .
S1 O3 1.428(3) .
S1 O2 1.430(3) .
S1 O1 1.474(3) .
S1 C1 1.824(5) .
O1 Ag1 2.484(3) 2_766
F1 C1 1.321(6) .
F2 C1 1.336(6) .
F3 C1 1.336(5) .
C111 C112 1.385(6) .
C111 C116 1.393(6) .
C112 C113 1.393(7) .
C112 H112 0.9500 .
C113 C114 1.390(7) .
C113 H113 0.9500 .
C114 C115 1.386(8) .
C114 H114 0.9500 .
C115 C116 1.382(7) .
C115 H115 0.9500 .
C116 H116 0.9500 .
C121 C122 1.391(6) .
C121 C126 1.394(6) .
C122 C123 1.393(6) .
C122 H122 0.9500 .
C123 C124 1.393(7) .
C123 H123 0.9500 .
C124 C125 1.388(6) .
C124 H124 0.9500 .
C125 C126 1.382(6) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C211 C216 1.390(6) .
C211 C212 1.392(6) .
C212 C213 1.396(7) .
C212 H212 0.9500 .
C213 C214 1.381(7) .
C213 H213 0.9500 .
C214 C215 1.396(7) .
C214 H214 0.9500 .
C215 C216 1.396(7) .
C215 H215 0.9500 .
C216 H216 0.9500 .
C221 C226 1.381(6) .
C221 C222 1.385(6) .
C222 C223 1.381(6) .
C222 H222 0.9500 .
C223 C224 1.380(6) .
C223 H223 0.9500 .
C224 C225 1.385(6) .
C224 H224 0.9500 .
C225 C226 1.391(6) .
C225 H225 0.9500 .
C226 H226 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Ag1 Se1 C121 -169.13(16) 2_766 .
O1 Ag1 Se1 C121 116.33(15) . .
Se2 Ag1 Se1 C121 -31.70(14) . .
O1 Ag1 Se1 C111 -64.74(15) 2_766 .
O1 Ag1 Se1 C111 -139.28(14) . .
Se2 Ag1 Se1 C111 72.70(13) . .
O1 Ag1 Se2 C221 -143.52(14) 2_766 .
O1 Ag1 Se2 C221 -63.92(15) . .
Se1 Ag1 Se2 C221 75.45(13) . .
O1 Ag1 Se2 C211 115.74(14) 2_766 .
O1 Ag1 Se2 C211 -164.66(14) . .
Se1 Ag1 Se2 C211 -25.30(12) . .
O3 S1 O1 Ag1 43.6(4) . 2_766
O2 S1 O1 Ag1 -179.2(3) . 2_766
C1 S1 O1 Ag1 -68.2(3) . 2_766
O3 S1 O1 Ag1 -123.5(2) . .
O2 S1 O1 Ag1 13.7(3) . .
C1 S1 O1 Ag1 124.70(19) . .
O1 Ag1 O1 S1 171.7(3) 2_766 .
Se2 Ag1 O1 S1 76.63(18) . .
Se1 Ag1 O1 S1 -73.44(17) . .
O1 Ag1 O1 Ag1 0.0 2_766 2_766
Se2 Ag1 O1 Ag1 -95.09(11) . 2_766
Se1 Ag1 O1 Ag1 114.85(10) . 2_766
O3 S1 C1 F1 177.9(3) . .
O2 S1 C1 F1 54.9(4) . .
O1 S1 C1 F1 -62.5(4) . .
O3 S1 C1 F3 58.1(4) . .
O2 S1 C1 F3 -64.9(4) . .
O1 S1 C1 F3 177.7(3) . .
O3 S1 C1 F2 -60.5(4) . .
O2 S1 C1 F2 176.5(3) . .
O1 S1 C1 F2 59.0(4) . .
C121 Se1 C111 C112 -46.9(4) . .
Ag1 Se1 C111 C112 -149.3(3) . .
C121 Se1 C111 C116 137.1(3) . .
Ag1 Se1 C111 C116 34.7(3) . .
C116 C111 C112 C113 -2.8(6) . .
Se1 C111 C112 C113 -178.7(3) . .
C111 C112 C113 C114 2.3(7) . .
C112 C113 C114 C115 0.4(7) . .
C113 C114 C115 C116 -2.8(7) . .
C114 C115 C116 C111 2.3(7) . .
C112 C111 C116 C115 0.5(7) . .
Se1 C111 C116 C115 176.5(3) . .
C111 Se1 C121 C122 152.9(3) . .
Ag1 Se1 C121 C122 -101.7(3) . .
C111 Se1 C121 C126 -32.0(4) . .
Ag1 Se1 C121 C126 73.4(3) . .
C126 C121 C122 C123 -0.7(6) . .
Se1 C121 C122 C123 174.5(3) . .
C121 C122 C123 C124 0.6(6) . .
C122 C123 C124 C125 0.5(6) . .
C123 C124 C125 C126 -1.4(6) . .
C124 C125 C126 C121 1.2(6) . .
C122 C121 C126 C125 -0.1(6) . .
Se1 C121 C126 C125 -175.0(3) . .
C221 Se2 C211 C216 -155.9(3) . .
Ag1 Se2 C211 C216 -51.2(3) . .
C221 Se2 C211 C212 27.6(4) . .
Ag1 Se2 C211 C212 132.3(3) . .
C216 C211 C212 C213 1.0(6) . .
Se2 C211 C212 C213 177.4(3) . .
C211 C212 C213 C214 -0.8(7) . .
C212 C213 C214 C215 0.6(7) . .
C213 C214 C215 C216 -0.6(7) . .
C212 C211 C216 C215 -1.0(6) . .
Se2 C211 C216 C215 -177.5(3) . .
C214 C215 C216 C211 0.7(6) . .
C211 Se2 C221 C226 -105.0(3) . .
Ag1 Se2 C221 C226 153.9(3) . .
C211 Se2 C221 C222 73.5(4) . .
Ag1 Se2 C221 C222 -27.7(4) . .
C226 C221 C222 C223 0.8(6) . .
Se2 C221 C222 C223 -177.6(3) . .
C221 C222 C223 C224 -1.5(7) . .
C222 C223 C224 C225 1.2(7) . .
C223 C224 C225 C226 -0.1(6) . .
C222 C221 C226 C225 0.3(6) . .
Se2 C221 C226 C225 178.7(3) . .
C224 C225 C226 C221 -0.6(6) . .
