#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/42/7024218.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_7024218
loop_
_publ_author_name
'Di Nicola, Corrado'
Effendy,
'Marchetti, Fabio'
'Nervi, Carlo'
'Pettinari, Claudio'
'Robinson, Ward T.'
'Sobolev, Alexandre N.'
'White, Allan H.'
_publ_section_title
;
 Syntheses, structures and spectroscopy of uni- and bi-dentate nitrogen
 base complexes of silver(I) trifluoromethanesulfonate.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              908
_journal_page_last               922
_journal_paper_doi               10.1039/b913173f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C19 H14 Ag F3 N2 O3 S'
_chemical_formula_weight         515.26
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.4310(10)
_cell_angle_beta                 92.1970(10)
_cell_angle_gamma                111.8390(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4180(6)
_cell_length_b                   10.9435(8)
_cell_length_c                   11.9215(8)
_cell_measurement_reflns_used    6730
_cell_measurement_temperature    150
_cell_volume                     937.26(12)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .027
_diffrn_reflns_av_sigmaI/netI    .062
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17951
_diffrn_reflns_theta_max         36.91
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.24
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  .784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .1
_refine_diff_density_max         3.797
_refine_diff_density_min         -.875
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     318
_refine_ls_number_reflns         6870
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .061
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          .012
_refine_ls_shift/su_mean         .00006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .053
_refine_ls_wR_factor_ref         .049
_reflns_d_resolution_high        .592
_reflns_d_resolution_low         10.937
_reflns_Friedel_coverage         0
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              -18
_reflns_limit_l_max              19
_reflns_limit_l_min              -19
_reflns_number_gt                6870
_reflns_number_total             8918
_reflns_threshold_expression     'F > 4.00 sig(F )'
_cod_data_source_file            b913173f.txt
_cod_data_source_block           cmpnd04
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C19 H14 Ag1 F3 N2 O3 S1'
_cod_database_code               7024218
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_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_occupancy
Ag .12548(3) .43516(2) .051863(18) .03050(8) Uani 1.00000
S -.20250(8) .05977(6) -.19230(5) .02406(18) Uani 1.00000
O1 -.1127(3) .2104(2) -.16631(18) .0324(6) Uani 1.00000
O2 -.3739(3) .0174(2) -.1649(2) .0462(9) Uani 1.00000
O3 -.0972(4) -.0008(3) -.1543(2) .0555(11) Uani 1.00000
C0 -.2409(5) -.0243(3) -.3575(3) .0394(11) Uani 1.00000
F1 -.3345(4) .0228(3) -.4096(2) .0790(13) Uani 1.00000
F2 -.0938(4) -.0021(3) -.3993(2) .0689(11) Uani 1.00000
F3 -.3311(3) -.1662(2) -.3964(2) .0568(9) Uani 1.00000
N11 .3042(2) .5348(2) -.04523(16) .0215(6) Uani 1.00000
C12 .3645(3) .6755(3) -.0106(2) .0263(8) Uani 1.00000
C13 .4910(3) .7535(3) -.0614(2) .0291(8) Uani 1.00000
C14 .5608(3) .6842(3) -.1497(2) .0276(8) Uani 1.00000
C14a .5019(3) .5329(2) -.18843(19) .0210(6) Uani 1.00000
C15 .5713(3) .4530(3) -.2781(2) .0287(8) Uani 1.00000
C16 .5122(4) .3085(3) -.3125(2) .0328(9) Uani 1.00000
C17 .3793(4) .2371(3) -.2610(2) .0311(9) Uani 1.00000
C18 .3094(3) .3104(3) -.1739(2) .0252(7) Uani 1.00000
C18a .3716(3) .4612(2) -.13503(19) .0197(6) Uani 1.00000
N21 -.0230(3) .3427(2) .16652(18) .0250(6) Uani 1.00000
C22 -.0732(3) .2035(3) .1376(2) .0298(8) Uani 1.00000
C23 -.1807(4) .1291(3) .1999(3) .0333(9) Uani 1.00000
C24 -.2381(3) .2007(3) .2958(2) .0304(8) Uani 1.00000
C24a -.1849(3) .3500(3) .3318(2) .0234(7) Uani 1.00000
C25 -.2372(4) .4319(3) .4316(2) .0308(9) Uani 1.00000
C26 -.1809(4) .5762(3) .4646(2) .0352(10) Uani 1.00000
C27 -.0707(4) .6441(3) .3994(2) .0328(9) Uani 1.00000
C28 -.0183(3) .5683(3) .3012(2) .0274(8) Uani 1.00000
C28a -.0746(3) .4189(2) .2655(2) .0211(6) Uani 1.00000
H12 .315(4) .727(4) .055(3) .033(8) Uiso 1.00000
H13 .528(5) .844(4) -.038(4) .049(11) Uiso 1.00000
H14 .639(4) .727(3) -.178(3) .026(8) Uiso 1.00000
H15 .667(4) .505(4) -.316(3) .033(8) Uiso 1.00000
H16 .551(5) .259(4) -.375(3) .042(10) Uiso 1.00000
H17 .336(4) .145(4) -.282(3) .030(8) Uiso 1.00000
H18 .223(4) .265(3) -.146(3) .024(7) Uiso 1.00000
H22 -.034(4) .153(3) .067(3) .028(8) Uiso 1.00000
H23 -.211(5) .035(4) .176(3) .045(10) Uiso 1.00000
H24 -.310(5) .155(4) .340(3) .042(10) Uiso 1.00000
H25 -.313(5) .388(4) .468(4) .053(11) Uiso 1.00000
H26 -.218(5) .632(4) .527(3) .037(9) Uiso 1.00000
H27 -.037(5) .734(4) .420(4) .053(12) Uiso 1.00000
H28 .055(5) .616(4) .261(3) .038(9) Uiso 1.00000
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 38 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H 0 28 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Ag 0 2 -1.085 1.101 'Int Tables Vol IV Tables 2.2B and 2.3.1'
F 0 6 .014 .01 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N 0 4 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O 0 6 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
S 0 2 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
O1 Ag N11 . 94.10(6)
O1 Ag N21 . 92.07(6)
O1 Ag Ag '2 565' 71.88(5)
N11 Ag N21 . 172.22(8)
N11 Ag Ag '2 565' 82.93(7)
N21 Ag Ag '2 565' 103.53(7)
O1 S O2 . 114.88(14)
O1 S O3 . 114.36(14)
O1 S C0 . 103.72(14)
O2 S O3 . 114.96(18)
O2 S C0 . 103.76(15)
O3 S C0 . 102.99(17)
Ag O1 S . 128.59(13)
S C0 F1 . 111.5(3)
S C0 F2 . 112.1(2)
S C0 F3 . 110.8(2)
F1 C0 F2 . 108.2(3)
F1 C0 F3 . 106.6(3)
F2 C0 F3 . 107.2(3)
Ag N11 C12 . 118.64(17)
Ag N11 C18a . 122.88(17)
C12 N11 C18a . 118.2(2)
N11 C12 C13 . 123.7(2)
N11 C12 H12 . 117(2)
C13 C12 H12 . 120(2)
C12 C13 C14 . 119.6(3)
C12 C13 H13 . 123(3)
C14 C13 H13 . 118(3)
C13 C14 C14a . 118.7(2)
C13 C14 H14 . 122(2)
C14a C14 H14 . 119(2)
C14 C14a C15 . 122.2(2)
C14 C14a C18a . 118.6(2)
C15 C14a C18a . 119.2(2)
C14a C15 C16 . 120.5(3)
C14a C15 H15 . 119(2)
C16 C15 H15 . 120(2)
C15 C16 C17 . 120.0(3)
C15 C16 H16 . 119(3)
C17 C16 H16 . 121(2)
C16 C17 C18 . 121.3(3)
C16 C17 H17 . 123(2)
C18 C17 H17 . 116(2)
C17 C18 C18a . 119.6(2)
C17 C18 H18 . 121(2)
C18a C18 H18 . 120(2)
N11 C18a C14a . 121.2(2)
N11 C18a C18 . 119.4(2)
C14a C18a C18 . 119.4(2)
Ag N21 C22 . 118.12(18)
Ag N21 C28a . 123.50(19)
C22 N21 C28a . 118.3(2)
N21 C22 C23 . 123.4(3)
N21 C22 H22 . 116(2)
C23 C22 H22 . 120(2)
C22 C23 C24 . 119.6(3)
C22 C23 H23 . 120(3)
C24 C23 H23 . 121(3)
C23 C24 C24a . 119.1(3)
C23 C24 H24 . 122(2)
C24a C24 H24 . 119(2)
C24 C24a C25 . 122.3(3)
C24 C24a C28a . 118.4(2)
C25 C24a C28a . 119.3(2)
C24a C25 C26 . 120.5(3)
C24a C25 H25 . 119(3)
C26 C25 H25 . 120(3)
C25 C26 C27 . 120.0(3)
C25 C26 H26 . 122(2)
C27 C26 H26 . 117(2)
C26 C27 C28 . 121.3(3)
C26 C27 H27 . 120(3)
C28 C27 H27 . 119(3)
C27 C28 C28a . 119.7(3)
C27 C28 H28 . 119(2)
C28a C28 H28 . 121(2)
N21 C28a C24a . 121.1(2)
N21 C28a C28 . 119.8(2)
C24a C28a C28 . 119.1(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ag O1 . 2.8807(16)
Ag N11 . 2.142(2)
Ag N21 . 2.147(2)
Ag Ag '2 565' 3.3559(4)
S O1 . 1.443(2)
S O2 . 1.431(3)
S O3 . 1.430(4)
S C0 . 1.815(3)
C0 F1 . 1.327(6)
C0 F2 . 1.323(5)
C0 F3 . 1.340(3)
N11 C12 . 1.326(3)
N11 C18a . 1.379(3)
C12 C13 . 1.401(4)
C12 H12 . 1.00(4)
C13 C14 . 1.360(4)
C13 H13 . .85(4)
C14 C14a . 1.428(4)
C14 H14 . .82(3)
C14a C15 . 1.423(4)
C14a C18a . 1.410(3)
C15 C16 . 1.365(4)
C15 H15 . 1.02(4)
C16 C17 . 1.405(4)
C16 H16 . .91(4)
C17 C18 . 1.372(4)
C17 H17 . .87(4)
C18 C18a . 1.419(4)
C18 H18 . .87(3)
N21 C22 . 1.327(4)
N21 C28a . 1.378(3)
C22 C23 . 1.398(4)
C22 H22 . .98(3)
C23 C24 . 1.361(4)
C23 H23 . .90(4)
C24 C24a . 1.416(4)
C24 H24 . .94(4)
C24a C25 . 1.415(4)
C24a C28a . 1.418(4)
C25 C26 . 1.367(5)
C25 H25 . .87(5)
C26 C27 . 1.401(5)
C26 H26 . .93(4)
C27 C28 . 1.373(4)
C27 H27 . .85(5)
C28 C28a . 1.415(4)
C28 H28 . .92(4)
