#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:55:11 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179870 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/66/7016617.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_7016617
loop_
_publ_author_name
'Flores, Jaime A.'
'Kobayashi, Yoshihiro'
'Dias, H. V. Rasika'
_publ_section_title
;
 Synthesis and characterization of silver(i) adducts supported solely
 by 1,3,5-triazapentadienyl ligands or by triazapentadienyl and other
 N-donors.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10351
_journal_page_last               10359
_journal_paper_doi               10.1039/c1dt10199d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C24 H7 Ag F24 N4'
_chemical_formula_weight         915.21
_chemical_name_common            {[N{(C3F7)C(C6F5)N}2]AgNC(CH2)2CH3}n
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5771(6)
_cell_length_b                   14.5688(9)
_cell_length_c                   18.7937(11)
_cell_measurement_reflns_used    7732
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      2.21
_cell_volume                     2896.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22557
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.8170
_exptl_absorpt_correction_T_min  0.7315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.013(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         5674
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0257P)²+1.4754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0554
_reflns_number_gt                5580
_reflns_number_total             5674
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10199d.txt
_cod_data_source_block           dias284s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7016617
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag 0.611572(18) 1.146737(12) 0.145045(10) 0.02135(5) Uani 1 1 d . . .
N1 N 0.5541(2) 1.01479(14) 0.21784(12) 0.0204(4) Uani 1 1 d . . .
N2 N 0.5599(2) 0.92174(14) 0.32365(12) 0.0208(4) Uani 1 1 d . . .
N3 N 0.50660(19) 0.76854(14) 0.34378(11) 0.0190(4) Uani 1 1 d . . .
N4 N 0.7615(2) 1.06365(17) 0.09968(13) 0.0305(5) Uani 1 1 d . . .
C1 C 0.5687(2) 0.99807(16) 0.28524(14) 0.0188(5) Uani 1 1 d . . .
C2 C 0.4783(2) 0.85373(19) 0.32750(12) 0.0177(5) Uani 1 1 d . . .
C3 C 0.6221(3) 1.07763(16) 0.32979(13) 0.0203(5) Uani 1 1 d . A .
C4 C 0.7614(3) 1.0631(2) 0.3515(2) 0.0424(8) Uani 1 1 d . . .
C5 C 0.8319(3) 1.1427(2) 0.38488(16) 0.0352(7) Uani 1 1 d D A .
C6 C 0.3358(2) 0.87550(16) 0.32424(13) 0.0184(5) Uani 1 1 d . . .
C7 C 0.2777(3) 0.89071(19) 0.39952(14) 0.0224(5) Uani 1 1 d . . .
C8 C 0.1557(3) 0.94797(19) 0.40211(16) 0.0287(6) Uani 1 1 d . . .
C9 C 0.5235(3) 0.94101(18) 0.17184(14) 0.0225(5) Uani 1 1 d . . .
C10 C 0.6067(3) 0.86947(17) 0.15927(13) 0.0254(5) Uani 1 1 d . . .
C11 C 0.5860(3) 0.80481(18) 0.10585(15) 0.0319(7) Uani 1 1 d . . .
C12 C 0.4780(3) 0.8108(2) 0.06482(15) 0.0334(7) Uani 1 1 d . . .
C13 C 0.3929(3) 0.88087(19) 0.07615(14) 0.0309(6) Uani 1 1 d . . .
C14 C 0.4160(3) 0.94558(18) 0.12900(13) 0.0251(6) Uani 1 1 d . . .
C15 C 0.6395(2) 0.75236(15) 0.35119(15) 0.0206(5) Uani 1 1 d . . .
C16 C 0.7061(3) 0.78326(19) 0.41007(15) 0.0253(6) Uani 1 1 d . . .
C17 C 0.8351(3) 0.7689(2) 0.41756(16) 0.0307(6) Uani 1 1 d . . .
C18 C 0.8996(3) 0.72153(19) 0.36538(18) 0.0339(7) Uani 1 1 d . . .
C19 C 0.8353(3) 0.68902(19) 0.30598(18) 0.0342(7) Uani 1 1 d . . .
C20 C 0.7074(3) 0.70445(18) 0.29999(15) 0.0259(6) Uani 1 1 d . . .
C21 C 0.8506(3) 1.0236(2) 0.08394(15) 0.0306(6) Uani 1 1 d . . .
C22 C 0.9672(3) 0.9742(2) 0.06428(18) 0.0433(8) Uani 1 1 d . . .
H22A H 1.0402 1.0163 0.0688 0.052 Uiso 1 1 calc R . .
H22B H 0.9615 0.9549 0.0139 0.052 Uiso 1 1 calc R . .
C23 C 0.9899(3) 0.8899(2) 0.11055(18) 0.0412(8) Uani 1 1 d . . .
H23A H 0.9143 0.8500 0.1085 0.049 Uiso 1 1 calc R . .
H23B H 1.0620 0.8549 0.0908 0.049 Uiso 1 1 calc R . .
C24 C 1.0173(3) 0.9129(3) 0.18668(19) 0.0466(9) Uani 1 1 d . . .
H24A H 1.0943 0.9501 0.1894 0.070 Uiso 1 1 calc R . .
H24B H 1.0293 0.8561 0.2138 0.070 Uiso 1 1 calc R . .
H24C H 0.9462 0.9474 0.2067 0.070 Uiso 1 1 calc R . .
F1 F 0.61579(19) 1.15837(10) 0.29563(8) 0.0357(4) Uani 1 1 d . . .
F2 F 0.55394(18) 1.08762(12) 0.39011(9) 0.0377(4) Uani 1 1 d . . .
F3 F 0.7556(3) 1.00003(19) 0.41193(17) 0.0493(10) Uani 0.710(5) 1 d P A 1
F4 F 0.8239(2) 1.0186(3) 0.30545(18) 0.0609(14) Uani 0.710(5) 1 d P A 1
F4A F 0.8208(6) 1.0889(4) 0.2742(3) 0.0301(16) Uiso 0.290(5) 1 d P A 2
F3A F 0.8020(6) 0.9900(4) 0.3622(4) 0.0382(18) Uiso 0.290(5) 1 d P A 2
F5 F 0.8611(3) 1.1976(3) 0.32833(18) 0.0724(14) Uani 0.713(5) 1 d PD A 1
F6 F 0.7713(3) 1.1891(2) 0.42990(19) 0.0607(14) Uani 0.713(5) 1 d PD A 1
F7 F 0.9420(3) 1.1162(3) 0.4106(2) 0.0445(9) Uani 0.713(5) 1 d PD A 1
F7A F 0.7920(7) 1.1219(6) 0.4549(4) 0.051(2) Uiso 0.287(5) 1 d PD A 2
F6A F 0.7906(6) 1.2274(4) 0.3725(4) 0.036(2) Uiso 0.287(5) 1 d PD A 2
F5A F 0.9532(7) 1.1403(7) 0.3851(4) 0.039(2) Uiso 0.287(5) 1 d PD A 2
F8 F 0.31635(14) 0.95348(10) 0.28629(8) 0.0237(3) Uani 1 1 d . . .
F9 F 0.27031(14) 0.80791(10) 0.29159(8) 0.0244(3) Uani 1 1 d . . .
F10 F 0.36330(15) 0.93302(13) 0.44119(9) 0.0360(4) Uani 1 1 d . . .
F11 F 0.25182(17) 0.80822(12) 0.42861(9) 0.0313(4) Uani 1 1 d . . .
F12 F 0.18011(19) 1.03541(12) 0.38745(11) 0.0431(5) Uani 1 1 d . . .
F13 F 0.10643(17) 0.94444(12) 0.46706(8) 0.0362(4) Uani 1 1 d . . .
F14 F 0.07118(15) 0.91613(13) 0.35656(10) 0.0398(4) Uani 1 1 d . . .
F15 F 0.71435(15) 0.86431(11) 0.19696(9) 0.0315(4) Uani 1 1 d . . .
F16 F 0.6706(2) 0.73848(12) 0.09409(10) 0.0439(5) Uani 1 1 d . . .
F17 F 0.4578(2) 0.74916(13) 0.01297(9) 0.0466(5) Uani 1 1 d . . .
F18 F 0.28895(19) 0.88673(13) 0.03605(9) 0.0422(5) Uani 1 1 d . . .
F19 F 0.33369(16) 1.01427(11) 0.13701(9) 0.0322(4) Uani 1 1 d . . .
F20 F 0.64744(16) 0.67400(11) 0.24135(9) 0.0335(4) Uani 1 1 d . . .
F21 F 0.89758(17) 0.64284(13) 0.25551(11) 0.0498(5) Uani 1 1 d . . .
F22 F 1.02408(17) 0.70682(14) 0.37126(13) 0.0509(6) Uani 1 1 d . . .
F23 F 0.89701(18) 0.80184(13) 0.47422(9) 0.0423(4) Uani 1 1 d . . .
F24 F 0.64451(15) 0.82936(11) 0.46157(8) 0.0293(4) 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'
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
N4 Ag N3 155.62(8) . 3_655
N4 Ag N1 87.87(8) . .
N3 Ag N1 116.41(8) 3_655 .
C1 N1 C9 118.7(2) . .
C1 N1 Ag 131.72(17) . .
C9 N1 Ag 108.24(16) . .
C2 N2 C1 134.9(2) . .
C2 N3 C15 113.7(2) . .
C2 N3 Ag 131.40(17) . 3_645
C15 N3 Ag 114.79(15) . 3_645
C21 N4 Ag 170.2(2) . .
N1 C1 N2 132.7(2) . .
N1 C1 C3 115.7(2) . .
N2 C1 C3 111.2(2) . .
N3 C2 N2 125.2(2) . .
N3 C2 C6 115.2(2) . .
N2 C2 C6 118.9(2) . .
F1 C3 F2 106.3(2) . .
F1 C3 C1 112.5(2) . .
F2 C3 C1 110.0(2) . .
F1 C3 C4 107.1(2) . .
F2 C3 C4 107.6(2) . .
C1 C3 C4 113.0(2) . .
F3A C4 F4 57.2(4) . .
F3A C4 F3 46.2(4) . .
F4 C4 F3 103.4(3) . .
F3A C4 C5 116.5(4) . .
F4 C4 C5 114.7(3) . .
F3 C4 C5 100.4(3) . .
F3A C4 C3 121.6(4) . .
F4 C4 C3 112.8(3) . .
F3 C4 C3 104.6(3) . .
C5 C4 C3 118.3(2) . .
F3A C4 F4A 102.9(5) . .
F4 C4 F4A 46.1(3) . .
F3 C4 F4A 148.8(3) . .
C5 C4 F4A 90.1(3) . .
C3 C4 F4A 95.8(3) . .
F6 C5 F5A 121.5(5) . .
F6 C5 F7 111.1(3) . .
F5A C5 F7 26.9(3) . .
F6 C5 F6A 56.7(3) . .
F5A C5 F6A 110.7(6) . .
F7 C5 F6A 128.8(4) . .
F6 C5 F5 108.9(3) . .
F5A C5 F5 78.0(4) . .
F7 C5 F5 104.9(3) . .
F6A C5 F5 52.8(3) . .
F6 C5 F7A 48.5(4) . .
F5A C5 F7A 106.8(5) . .
F7 C5 F7A 81.9(4) . .
F6A C5 F7A 105.3(5) . .
F5 C5 F7A 156.5(5) . .
F6 C5 C4 116.1(3) . .
F5A C5 C4 118.2(6) . .
F7 C5 C4 111.2(3) . .
F6A C5 C4 118.5(4) . .
F5 C5 C4 103.7(3) . .
F7A C5 C4 94.3(4) . .
F9 C6 F8 107.10(19) . .
F9 C6 C2 111.7(2) . .
F8 C6 C2 109.9(2) . .
F9 C6 C7 108.3(2) . .
F8 C6 C7 107.37(19) . .
C2 C6 C7 112.2(2) . .
F10 C7 F11 108.0(2) . .
F10 C7 C8 107.3(2) . .
F11 C7 C8 107.5(2) . .
F10 C7 C6 109.2(2) . .
F11 C7 C6 108.8(2) . .
C8 C7 C6 115.9(2) . .
F14 C8 F13 108.4(2) . .
F14 C8 F12 109.5(2) . .
F13 C8 F12 107.7(2) . .
F14 C8 C7 110.9(2) . .
F13 C8 C7 109.7(2) . .
F12 C8 C7 110.5(2) . .
C10 C9 C14 117.1(2) . .
C10 C9 N1 122.0(2) . .
C14 C9 N1 120.1(2) . .
F15 C10 C9 119.4(2) . .
F15 C10 C11 118.4(3) . .
C9 C10 C11 122.1(3) . .
F16 C11 C12 120.5(3) . .
F16 C11 C10 120.2(3) . .
C12 C11 C10 119.3(3) . .
F17 C12 C13 120.3(3) . .
F17 C12 C11 119.6(3) . .
C13 C12 C11 120.1(3) . .
F18 C13 C12 119.9(2) . .
F18 C13 C14 120.3(3) . .
C12 C13 C14 119.8(3) . .
F19 C14 C13 118.3(2) . .
F19 C14 C9 120.2(2) . .
C13 C14 C9 121.5(3) . .
C16 C15 C20 117.0(2) . .
C16 C15 N3 121.5(2) . .
C20 C15 N3 121.5(2) . .
F24 C16 C15 119.4(2) . .
F24 C16 C17 118.6(3) . .
C15 C16 C17 122.1(3) . .
F23 C17 C18 120.2(3) . .
F23 C17 C16 120.5(3) . .
C18 C17 C16 119.3(3) . .
F22 C18 C17 120.5(3) . .
F22 C18 C19 119.5(3) . .
C17 C18 C19 120.0(3) . .
F21 C19 C20 120.6(3) . .
F21 C19 C18 120.0(3) . .
C20 C19 C18 119.4(3) . .
F20 C20 C19 118.4(3) . .
F20 C20 C15 119.3(2) . .
C19 C20 C15 122.3(3) . .
N4 C21 C22 178.5(3) . .
C21 C22 C23 112.5(3) . .
C21 C22 H22A 109.1 . .
C23 C22 H22A 109.1 . .
C21 C22 H22B 109.1 . .
C23 C22 H22B 109.1 . .
H22A C22 H22B 107.8 . .
C24 C23 C22 113.3(3) . .
C24 C23 H23A 108.9 . .
C22 C23 H23A 108.9 . .
C24 C23 H23B 108.9 . .
C22 C23 H23B 108.9 . .
H23A C23 H23B 107.7 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag N4 2.169(2) .
Ag N3 2.181(2) 3_655
Ag N1 2.437(2) .
N1 C1 1.299(3) .
N1 C9 1.417(3) .
N2 C2 1.315(3) .
N2 C1 1.329(3) .
N3 C2 1.313(3) .
N3 C15 1.432(3) .
N3 Ag 2.181(2) 3_645
N4 C21 1.147(4) .
C1 C3 1.537(3) .
C2 C6 1.542(3) .
C3 F1 1.342(3) .
C3 F2 1.351(3) .
C3 C4 1.544(4) .
C4 F3A 1.165(7) .
C4 F4 1.267(4) .
C4 F3 1.462(5) .
C4 C5 1.515(4) .
C4 F4A 1.626(7) .
C5 F6 1.258(4) .
C5 F5A 1.284(8) .
C5 F7 1.320(4) .
C5 F6A 1.330(6) .
C5 F5 1.365(4) .
C5 F7A 1.416(7) .
C6 F9 1.351(3) .
C6 F8 1.357(3) .
C6 C7 1.558(3) .
C7 F10 1.347(3) .
C7 F11 1.348(3) .
C7 C8 1.537(4) .
C8 F14 1.322(3) .
C8 F13 1.328(3) .
C8 F12 1.329(3) .
C9 C10 1.384(4) .
C9 C14 1.395(4) .
C10 F15 1.343(3) .
C10 C11 1.394(4) .
C11 F16 1.336(3) .
C11 C12 1.381(5) .
C12 F17 1.342(3) .
C12 C13 1.377(5) .
C13 F18 1.336(4) .
C13 C14 1.391(4) .
C14 F19 1.335(3) .
C15 C16 1.387(4) .
C15 C20 1.389(4) .
C16 F24 1.346(3) .
C16 C17 1.387(4) .
C17 F23 1.339(3) .
C17 C18 1.379(4) .
C18 F22 1.339(3) .
C18 C19 1.390(5) .
C19 F21 1.337(3) .
C19 C20 1.376(4) .
C20 F20 1.347(3) .
C21 C22 1.475(4) .
C22 C23 1.523(5) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.497(5) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
