#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/18/7011880.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_7011880
loop_
_publ_author_name
'Baumeister, Jan M.'
'Alberto, Roger'
'Ortner, Kirstin'
'Spingler, Bernhard'
'August Schubiger, P.'
'Kaden, Thomas A.'
_publ_section_title
;
 Central vs. peripheral Ag(i) coordination in NS3-open chain and cage
 ligands
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4143
_journal_paper_doi               10.1039/b205287c
_journal_year                    2002
_chemical_formula_moiety         '[Ag(NS3Ph)]PF6'
_chemical_formula_sum            'C27 H33 Ag F6 N P S3'
_chemical_formula_weight         720.56
_chemical_name_common            '[Ag(NS3Ph)]PF6'
_chemical_name_systematic
'[Silver(I)(tris(2-benzylsulfanyl-ethyl)-amin)]PF6'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.803(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0859(12)
_cell_length_b                   11.6960(6)
_cell_length_c                   18.1530(13)
_cell_measurement_reflns_used    570
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.65
_cell_volume                     2994.2(4)
_computing_cell_refinement       'IPDS (Stoe, 1999)'
_computing_data_collection       'IPDS (Stoe, 1999)'
_computing_data_reduction        'X-RED (Stoe, 1999)'
_computing_molecular_graphics    'Zortep (Zsolnai, 1994), Platon (Spek, 1993)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       '/f rotation scan'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5830
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'every image'
_diffrn_standards_interval_time  3.8
_diffrn_standards_number         50-200
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colourless
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0517P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                3975
_reflns_number_total             5830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205287c.txt
_cod_data_source_block           jb030400_[Ag(4)PF6]
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7011880
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Ag Ag 0.248510(19) 0.25901(2) 0.310219(17) 0.04123(9) Uani 1 1 d . . .
S1 S 0.14794(7) 0.18444(9) 0.17242(7) 0.0512(2) Uani 1 1 d . . .
S2 S 0.42580(7) 0.30318(8) 0.33993(6) 0.0439(2) Uani 1 1 d . . .
S3 S 0.16556(6) 0.41681(8) 0.36127(6) 0.0427(2) Uani 1 1 d . . .
N N 0.2463(2) 0.4356(2) 0.21806(18) 0.0382(6) Uani 1 1 d . . .
C1 C 0.1823(3) 0.4042(3) 0.1380(2) 0.0477(9) Uani 1 1 d . . .
H1A H 0.2191 0.3644 0.1102 0.057 Uiso 1 1 calc R . .
H1B H 0.1555 0.4747 0.1082 0.057 Uiso 1 1 calc R . .
C2 C 0.1017(3) 0.3274(4) 0.1395(2) 0.0492(9) Uani 1 1 d . . .
H2A H 0.0526 0.3231 0.0862 0.059 Uiso 1 1 calc R . .
H2B H 0.0723 0.3595 0.1758 0.059 Uiso 1 1 calc R . .
C3 C 0.0436(3) 0.1154(4) 0.1823(3) 0.0641(12) Uani 1 1 d . . .
H3A H -0.0131 0.1375 0.1367 0.077 Uiso 1 1 calc R . .
H3B H 0.0510 0.0315 0.1802 0.077 Uiso 1 1 calc R . .
C4 C 0.3445(3) 0.4544(3) 0.2212(3) 0.0457(9) Uani 1 1 d . . .
H4A H 0.3758 0.5111 0.2628 0.055 Uiso 1 1 calc R . .
H4B H 0.3429 0.4863 0.1702 0.055 Uiso 1 1 calc R . .
C5 C 0.4022(3) 0.3442(3) 0.2381(2) 0.0428(8) Uani 1 1 d . . .
H5A H 0.4627 0.3561 0.2293 0.051 Uiso 1 1 calc R . .
H5B H 0.3665 0.2828 0.2022 0.051 Uiso 1 1 calc R . .
C6 C 0.4853(3) 0.1654(3) 0.3459(3) 0.0513(10) Uani 1 1 d . . .
H6A H 0.5353 0.1733 0.3227 0.062 Uiso 1 1 calc R . .
H6B H 0.5166 0.1443 0.4020 0.062 Uiso 1 1 calc R . .
C7 C 0.2095(3) 0.5338(3) 0.2490(2) 0.0435(8) Uani 1 1 d . . .
H7A H 0.1396 0.5361 0.2235 0.052 Uiso 1 1 calc R . .
H7B H 0.2352 0.6052 0.2352 0.052 Uiso 1 1 calc R . .
C8 C 0.2355(3) 0.5287(3) 0.3384(2) 0.0456(9) Uani 1 1 d . . .
H8A H 0.2221 0.6032 0.3581 0.055 Uiso 1 1 calc R . .
H8B H 0.3039 0.5120 0.3642 0.055 Uiso 1 1 calc R . .
C9 C 0.2152(3) 0.4122(4) 0.4690(2) 0.0538(10) Uani 1 1 d . . .
H9A H 0.2213 0.4914 0.4895 0.065 Uiso 1 1 calc R . .
H9B H 0.1704 0.3712 0.4884 0.065 Uiso 1 1 calc R . .
C11 C 0.0273(3) 0.1449(3) 0.2561(2) 0.0462(9) Uani 1 1 d . . .
C12 C -0.0326(3) 0.2356(3) 0.2586(3) 0.0507(10) Uani 1 1 d . . .
H12 H -0.0646 0.2780 0.2121 0.061 Uiso 1 1 calc R . .
C13 C -0.0454(3) 0.2637(4) 0.3283(3) 0.0608(11) Uani 1 1 d . . .
H13 H -0.0854 0.3259 0.3292 0.073 Uiso 1 1 calc R . .
C14 C -0.0010(4) 0.2030(5) 0.3956(3) 0.0690(13) Uani 1 1 d . . .
H14 H -0.0107 0.2227 0.4430 0.083 Uiso 1 1 calc R . .
C15 C 0.0570(3) 0.1145(5) 0.3949(3) 0.0698(14) Uani 1 1 d . . .
H15 H 0.0875 0.0722 0.4418 0.084 Uiso 1 1 calc R . .
C16 C 0.0723(3) 0.0852(4) 0.3259(3) 0.0608(12) Uani 1 1 d . . .
H16 H 0.1138 0.0239 0.3264 0.073 Uiso 1 1 calc R . .
C21 C 0.4188(3) 0.0705(3) 0.3040(2) 0.0433(8) Uani 1 1 d . . .
C22 C 0.4079(3) 0.0400(3) 0.2271(2) 0.0482(9) Uani 1 1 d . . .
H22 H 0.4427 0.0795 0.2005 0.058 Uiso 1 1 calc R . .
C23 C 0.3466(3) -0.0477(3) 0.1890(3) 0.0518(10) Uani 1 1 d . . .
H23 H 0.3398 -0.0678 0.1365 0.062 Uiso 1 1 calc R . .
C24 C 0.2958(3) -0.1054(4) 0.2268(3) 0.0579(11) Uani 1 1 d . . .
H24 H 0.2545 -0.1658 0.2007 0.070 Uiso 1 1 calc R . .
C25 C 0.3047(3) -0.0755(4) 0.3031(3) 0.0601(11) Uani 1 1 d . . .
H25 H 0.2692 -0.1147 0.3292 0.072 Uiso 1 1 calc R . .
C26 C 0.3659(3) 0.0122(3) 0.3408(3) 0.0530(10) Uani 1 1 d . . .
H26 H 0.3717 0.0329 0.3930 0.064 Uiso 1 1 calc R . .
C31 C 0.3108(3) 0.3546(3) 0.5016(2) 0.0443(9) Uani 1 1 d . . .
C32 C 0.3172(3) 0.2361(3) 0.5064(2) 0.0486(9) Uani 1 1 d . . .
H32 H 0.2608 0.1917 0.4891 0.058 Uiso 1 1 calc R . .
C33 C 0.4041(4) 0.1819(4) 0.5360(3) 0.0615(11) Uani 1 1 d . . .
H33 H 0.4071 0.1009 0.5401 0.074 Uiso 1 1 calc R . .
C34 C 0.4864(3) 0.2455(5) 0.5594(3) 0.0687(13) Uani 1 1 d . . .
H34 H 0.5463 0.2084 0.5786 0.082 Uiso 1 1 calc R . .
C35 C 0.4813(3) 0.3641(5) 0.5548(3) 0.0642(12) Uani 1 1 d . . .
H35 H 0.5378 0.4083 0.5709 0.077 Uiso 1 1 calc R . .
C36 C 0.3933(3) 0.4184(4) 0.5265(2) 0.0541(10) Uani 1 1 d . . .
H36 H 0.3901 0.4995 0.5244 0.065 Uiso 1 1 calc R . .
P P 0.22698(7) -0.30438(8) 0.00549(6) 0.0429(2) Uani 1 1 d . . .
F1 F 0.2635(2) -0.3155(3) 0.09821(16) 0.0862(9) Uani 1 1 d . . .
F2 F 0.1897(2) -0.2939(3) -0.08717(16) 0.0925(10) Uani 1 1 d . . .
F3 F 0.2835(2) -0.4169(2) 0.00187(19) 0.0869(9) Uani 1 1 d . . .
F4 F 0.1697(2) -0.1918(2) 0.0091(2) 0.0858(9) Uani 1 1 d . . .
F5 F 0.1364(2) -0.3782(2) -0.00035(19) 0.0802(8) Uani 1 1 d . . .
F6 F 0.3161(2) -0.2279(3) 0.0121(2) 0.0894(9) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 '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'
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
_geom_angle_publ_flag
S1 Ag S3 113.45(3) . . ?
S1 Ag S2 118.65(3) . . ?
S3 Ag S2 112.32(3) . . ?
C2 S1 C3 101.2(2) . . ?
C2 S1 Ag 91.86(13) . . ?
C3 S1 Ag 106.54(16) . . ?
C5 S2 C6 101.93(18) . . ?
C5 S2 Ag 91.51(12) . . ?
C6 S2 Ag 106.61(14) . . ?
C8 S3 C9 102.41(19) . . ?
C8 S3 Ag 92.18(12) . . ?
C9 S3 Ag 107.25(13) . . ?
C7 N C1 111.5(3) . . ?
C7 N C4 112.2(3) . . ?
C1 N C4 111.8(3) . . ?
N C1 C2 112.1(3) . . ?
C1 C2 S1 109.4(3) . . ?
C11 C3 S1 114.1(3) . . ?
N C4 C5 112.0(3) . . ?
C4 C5 S2 108.6(3) . . ?
C21 C6 S2 113.2(3) . . ?
N C7 C8 112.7(3) . . ?
C7 C8 S3 108.6(3) . . ?
C31 C9 S3 113.7(3) . . ?
C16 C11 C12 117.5(4) . . ?
C16 C11 C3 121.3(4) . . ?
C12 C11 C3 121.3(4) . . ?
C13 C12 C11 120.6(4) . . ?
C14 C13 C12 120.8(4) . . ?
C15 C14 C13 120.0(5) . . ?
C14 C15 C16 120.5(4) . . ?
C11 C16 C15 120.7(4) . . ?
C22 C21 C26 118.3(4) . . ?
C22 C21 C6 121.0(4) . . ?
C26 C21 C6 120.7(4) . . ?
C21 C22 C23 120.6(4) . . ?
C24 C23 C22 120.3(4) . . ?
C23 C24 C25 120.1(4) . . ?
C26 C25 C24 119.4(4) . . ?
C25 C26 C21 121.4(4) . . ?
C36 C31 C32 118.9(4) . . ?
C36 C31 C9 120.8(4) . . ?
C32 C31 C9 120.3(4) . . ?
C33 C32 C31 121.2(4) . . ?
C34 C33 C32 119.8(4) . . ?
C33 C34 C35 119.7(4) . . ?
C34 C35 C36 120.1(4) . . ?
C31 C36 C35 120.3(4) . . ?
F2 P F1 179.5(2) . . ?
F2 P F3 90.77(18) . . ?
F1 P F3 89.22(17) . . ?
F2 P F6 90.50(19) . . ?
F1 P F6 89.99(18) . . ?
F3 P F6 91.02(18) . . ?
F2 P F5 89.93(18) . . ?
F1 P F5 89.58(18) . . ?
F3 P F5 90.45(17) . . ?
F6 P F5 178.46(18) . . ?
F2 P F4 89.25(18) . . ?
F1 P F4 90.76(18) . . ?
F3 P F4 179.68(18) . . ?
F6 P F4 89.30(17) . . ?
F5 P F4 89.23(16) . . ?
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
Ag S1 2.5737(11) . ?
Ag S3 2.5797(10) . ?
Ag S2 2.5858(10) . ?
S1 C2 1.829(4) . ?
S1 C3 1.833(4) . ?
S2 C5 1.819(4) . ?
S2 C6 1.829(4) . ?
S3 C8 1.819(4) . ?
S3 C9 1.831(4) . ?
N C7 1.471(4) . ?
N C1 1.478(5) . ?
N C4 1.478(4) . ?
C1 C2 1.519(5) . ?
C3 C11 1.488(6) . ?
C4 C5 1.525(5) . ?
C6 C21 1.508(5) . ?
C7 C8 1.529(6) . ?
C9 C31 1.510(6) . ?
C11 C16 1.393(6) . ?
C11 C12 1.404(5) . ?
C12 C13 1.384(6) . ?
C13 C14 1.365(7) . ?
C14 C15 1.359(7) . ?
C15 C16 1.395(7) . ?
C21 C22 1.391(5) . ?
C21 C26 1.389(6) . ?
C22 C23 1.390(6) . ?
C23 C24 1.374(6) . ?
C24 C25 1.389(7) . ?
C25 C26 1.387(6) . ?
C31 C36 1.382(5) . ?
C31 C32 1.389(6) . ?
C32 C33 1.382(6) . ?
C33 C34 1.378(7) . ?
C34 C35 1.391(7) . ?
C35 C36 1.394(6) . ?
P F2 1.578(3) . ?
P F1 1.579(3) . ?
P F3 1.582(3) . ?
P F6 1.583(3) . ?
P F5 1.588(3) . ?
P F4 1.589(3) . ?
