#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/49/2214970.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2214970
loop_
_publ_author_name
'Carson, Cody E.'
'Feazell, Rodney P.'
'Klausmeyer, Kevin K.'
_publ_section_title
catena-Poly[[(acetonitrile-κN)silver(I)]-di-μ-trifluoromethanesulfonato-κ⁴O:O'-[(acetonitrile-κN)silver(I)]-μ-tetraphenyldiphosphine-κ²P:P']
_journal_coeditor_code           BH2125
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2395
_journal_page_last               m2395
_journal_paper_doi               10.1107/S1600536807040597
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ag2 (C F3 S O3)2 (C28 H26 N2 P2)]'
_chemical_formula_moiety         'C15 H13 Ag F3 N O3 P S'
_chemical_formula_sum            'C15 H13 Ag F3 N O3 P S'
_chemical_formula_weight         483.16
_chemical_name_systematic
;
catena-Poly[[(acetonitrile-\kN)silver(I)]-di-μ-
trifluoromethanesulfonato-κ⁴O:O'-[(acetonitrile-\kN)silver(I)]-μ-
tetraphenyldiphosphine-κ²P:P']
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.5990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1128(2)
_cell_length_b                   17.4753(3)
_cell_length_c                   10.5053(2)
_cell_measurement_reflns_used    8448
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.33
_cell_volume                     1811.84(6)
_computing_cell_refinement       'APEX2 (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'φ and ω'
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28681
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.098
_refine_diff_density_max         1.469
_refine_diff_density_min         -0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0396
_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)+(0.0619P)²+1.0373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                3588
_reflns_number_total             4502
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bh2125.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214970
_cod_database_fobs_code          2214970
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Ag Ag1 0.61713(3) 1.022971(14) 0.25471(3) 0.05425(11) Uani d . 1
P P1 0.50042(7) 0.96768(4) 0.40910(7) 0.03942(17) Uani d . 1
S S3 0.57444(9) 0.87763(4) 0.03092(8) 0.05077(19) Uani d . 1
C C7 0.3200(3) 0.95576(16) 0.3394(3) 0.0439(6) Uani d . 1
C C8 0.2762(4) 0.9755(2) 0.2101(4) 0.0623(9) Uani d . 1
H H8 0.3393 0.9941 0.1624 0.075 Uiso calc R 1
C C1 0.5731(3) 0.87625(16) 0.4756(3) 0.0442(6) Uani d . 1
C C2 0.6818(4) 0.8485(2) 0.4273(4) 0.0607(8) Uani d . 1
H H2 0.7138 0.8765 0.3627 0.073 Uiso calc R 1
C C6 0.5306(4) 0.83521(19) 0.5713(4) 0.0590(8) Uani d . 1
H H6 0.4571 0.8535 0.6057 0.071 Uiso calc R 1
C C4 0.6990(4) 0.7402(2) 0.5701(5) 0.0736(11) Uani d . 1
H H4 0.7425 0.6938 0.6028 0.088 Uiso calc R 1
C C5 0.5950(4) 0.7669(2) 0.6178(4) 0.0667(10) Uani d . 1
H H5 0.5649 0.7390 0.6838 0.080 Uiso calc R 1
C C12 0.2260(4) 0.9294(3) 0.4062(4) 0.0729(11) Uani d . 1
H H12 0.2548 0.9145 0.4949 0.087 Uiso calc R 1
C C13 0.6961(5) 0.8024(3) 0.0321(4) 0.0731(11) Uani d . 1
C C9 0.1401(5) 0.9684(3) 0.1490(5) 0.0819(13) Uani d . 1
H H9 0.1112 0.9812 0.0593 0.098 Uiso calc R 1
C C11 0.0889(4) 0.9245(3) 0.3452(5) 0.0830(13) Uani d . 1
H H11 0.0245 0.9081 0.3932 0.100 Uiso calc R 1
C C3 0.7430(4) 0.7802(3) 0.4734(5) 0.0757(11) Uani d . 1
H H3 0.8154 0.7607 0.4387 0.091 Uiso calc R 1
C C10 0.0478(4) 0.9433(2) 0.2168(5) 0.0735(12) Uani d . 1
H H10 -0.0450 0.9388 0.1745 0.088 Uiso calc R 1
F F2 0.7758(4) 0.8166(3) -0.0462(4) 0.1362(14) Uani d . 1
F F3 0.6357(4) 0.73743(16) -0.0037(4) 0.1363(15) Uani d . 1
F F1 0.7723(3) 0.7912(2) 0.1497(3) 0.1225(12) Uani d . 1
O O2 0.4961(3) 0.85106(17) 0.1200(3) 0.0738(7) Uani d . 1
O O1 0.6587(3) 0.94232(16) 0.0761(3) 0.0799(8) Uani d . 1
N N1 0.8058(3) 1.0888(2) 0.2480(4) 0.0730(9) Uani d . 1
C C14 0.8980(4) 1.1225(2) 0.2413(4) 0.0650(9) Uani d . 1
O O3 0.5061(4) 0.88004(19) -0.1030(3) 0.0885(10) Uani d . 1
C C15 1.0188(5) 1.1660(3) 0.2352(6) 0.0971(16) Uani d . 1
H H15A 1.0059 1.2196 0.2572 0.146 Uiso calc R 1
H H15B 1.0353 1.1630 0.1468 0.146 Uiso calc R 1
H H15C 1.0966 1.1447 0.2974 0.146 Uiso calc R 1
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'
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'
P P 0.1023 0.0942 '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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 Ag1 P1 . . 140.60(10)
N1 Ag1 O1 . . 88.97(11)
P1 Ag1 O1 . . 118.38(7)
N1 Ag1 O3 . 3_675 86.61(13)
P1 Ag1 O3 . 3_675 117.23(9)
O1 Ag1 O3 . 3_675 92.72(11)
C7 P1 C1 . . 109.67(13)
C7 P1 P1 . 3_676 102.26(11)
C1 P1 P1 . 3_676 101.08(11)
C7 P1 Ag1 . . 111.71(11)
C1 P1 Ag1 . . 113.08(11)
P1 P1 Ag1 3_676 . 118.02(5)
O3 S3 O2 . . 115.9(2)
O3 S3 O1 . . 115.4(2)
O2 S3 O1 . . 114.45(17)
O3 S3 C13 . . 102.2(2)
O2 S3 C13 . . 103.52(19)
O1 S3 C13 . . 102.6(2)
C8 C7 C12 . . 118.5(3)
C8 C7 P1 . . 116.4(3)
C12 C7 P1 . . 125.0(3)
C7 C8 C9 . . 120.3(4)
C7 C8 H8 . . 119.8
C9 C8 H8 . . 119.8
C6 C1 C2 . . 118.7(3)
C6 C1 P1 . . 124.7(2)
C2 C1 P1 . . 116.6(3)
C3 C2 C1 . . 120.1(4)
C3 C2 H2 . . 120.0
C1 C2 H2 . . 120.0
C1 C6 C5 . . 120.3(3)
C1 C6 H6 . . 119.9
C5 C6 H6 . . 119.9
C5 C4 C3 . . 120.1(3)
C5 C4 H4 . . 119.9
C3 C4 H4 . . 119.9
C4 C5 C6 . . 120.6(4)
C4 C5 H5 . . 119.7
C6 C5 H5 . . 119.7
C7 C12 C11 . . 120.8(4)
C7 C12 H12 . . 119.6
C11 C12 H12 . . 119.6
F2 C13 F3 . . 107.5(4)
F2 C13 F1 . . 107.8(4)
F3 C13 F1 . . 106.4(4)
F2 C13 S3 . . 112.0(3)
F3 C13 S3 . . 110.9(3)
F1 C13 S3 . . 111.9(3)
C10 C9 C8 . . 120.6(4)
C10 C9 H9 . . 119.7
C8 C9 H9 . . 119.7
C10 C11 C12 . . 119.8(4)
C10 C11 H11 . . 120.1
C12 C11 H11 . . 120.1
C4 C3 C2 . . 120.1(4)
C4 C3 H3 . . 119.9
C2 C3 H3 . . 119.9
C11 C10 C9 . . 119.9(4)
C11 C10 H10 . . 120.0
C9 C10 H10 . . 120.0
S3 O1 Ag1 . . 121.18(17)
C14 N1 Ag1 . . 177.9(4)
N1 C14 C15 . . 178.9(5)
S3 O3 Ag1 . 3_675 136.42(19)
C14 C15 H15A . . 109.5
C14 C15 H15B . . 109.5
H15A C15 H15B . . 109.5
C14 C15 H15C . . 109.5
H15A C15 H15C . . 109.5
H15B C15 H15C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ag1 N1 . 2.242(3)
Ag1 P1 . 2.4068(8)
Ag1 O1 . 2.455(3)
Ag1 O3 3_675 2.470(3)
P1 C7 . 1.824(3)
P1 C1 . 1.832(3)
P1 P1 3_676 2.2206(15)
S3 O3 . 1.427(3)
S3 O2 . 1.429(3)
S3 O1 . 1.433(3)
S3 C13 . 1.799(4)
C7 C8 . 1.378(5)
C7 C12 . 1.378(5)
C8 C9 . 1.392(6)
C8 H8 . 0.9500
C1 C6 . 1.378(5)
C1 C2 . 1.394(5)
C2 C3 . 1.383(5)
C2 H2 . 0.9500
C6 C5 . 1.396(5)
C6 H6 . 0.9500
C4 C5 . 1.344(6)
C4 C3 . 1.383(6)
C4 H4 . 0.9500
C5 H5 . 0.9500
C12 C11 . 1.398(5)
C12 H12 . 0.9500
C13 F2 . 1.295(5)
C13 F3 . 1.305(5)
C13 F1 . 1.320(5)
C9 C10 . 1.365(7)
C9 H9 . 0.9500
C11 C10 . 1.362(7)
C11 H11 . 0.9500
C3 H3 . 0.9500
C10 H10 . 0.9500
N1 C14 . 1.118(5)
C14 C15 . 1.452(6)
O3 Ag1 3_675 2.470(3)
C15 H15A . 0.9800
C15 H15B . 0.9800
C15 H15C . 0.9800
