#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:59:31 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179946 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/41/7024155.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_7024155
loop_
_publ_author_name
'Szłyk, Edward'
'Szczesny, Robert'
'Wojtczak, Andrzej'
_publ_section_title
;
 X-Ray structural and gas phase studies of silver(i) perfluorinated
 carboxylate complexes with 2,2'-bipyridyl as potential precursors for
 chemical vapour deposition (CVD).
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1823
_journal_page_last               1830
_journal_paper_doi               10.1039/b911741e
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C8 H4 Ag F5 N O2'
_chemical_formula_weight         348.99
_chemical_name_common
(hemi(2,2'-bipyridine)silver(i)(pentafluorpropionate))
_chemical_name_systematic
;
[hemi(2,2'-bipyridine)silver(I)(pentafluorpropionate)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 113.530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.5630(10)
_cell_length_b                   16.1960(10)
_cell_length_c                   10.4560(10)
_cell_measurement_reflns_used    7842
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.29
_cell_measurement_theta_min      2.45
_cell_volume                     2105.9(3)
_computing_cell_refinement       'Oxford Diffraction CrysAlis'
_computing_data_collection       'Oxford Diffraction CrysAlis'
_computing_data_reduction        'Oxford Diffraction CrysAlis'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2564
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Oxford Sapphire CCD'
_diffrn_measurement_method       θ/2θ
_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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_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            10138
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.29
_diffrn_reflns_theta_min         3.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.974
_exptl_absorpt_correction_T_max  0.6935
_exptl_absorpt_correction_T_min  0.3838
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Oxford Diffraction CrysAlis'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.799
_refine_diff_density_min         -1.581
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       0.0038(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         3179
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1290P)²+6.3394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1927
_refine_ls_wR_factor_ref         0.1988
_reflns_number_gt                2809
_reflns_number_total             3179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911741e.txt
_cod_data_source_block           szcz2g
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7024155
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Ag1 Ag 0.43812(3) 0.56946(2) -0.16860(3) 0.0424(2) Uani 1 1 d . . .
N1 N 0.5335(4) 0.6861(2) -0.0980(4) 0.0442(8) Uani 1 1 d . . .
C2 C 0.5335(4) 0.7537(3) -0.1740(4) 0.0399(8) Uani 1 1 d . . .
C3 C 0.5911(5) 0.8237(3) -0.1125(6) 0.0549(12) Uani 1 1 d . . .
H3A H 0.5889 0.8699 -0.1663 0.066 Uiso 1 1 calc R . .
C4 C 0.6522(6) 0.8246(4) 0.0302(7) 0.0669(16) Uani 1 1 d . . .
H4A H 0.6920 0.8711 0.0730 0.080 Uiso 1 1 calc R . .
C5 C 0.6531(6) 0.7558(4) 0.1073(6) 0.0711(19) Uani 1 1 d . . .
H5A H 0.6932 0.7549 0.2031 0.085 Uiso 1 1 calc R . .
C6 C 0.5933(6) 0.6880(4) 0.0396(6) 0.0603(14) Uani 1 1 d . . .
H6A H 0.5945 0.6413 0.0921 0.072 Uiso 1 1 calc R . .
O1 O 0.4067(3) 0.5282(3) 0.0416(4) 0.0571(10) Uani 1 1 d . . .
O2 O 0.3144(4) 0.5081(3) 0.1731(5) 0.0686(13) Uani 1 1 d . . .
C11 C 0.3316(4) 0.5378(3) 0.0757(5) 0.0445(9) Uani 1 1 d . . .
C12 C 0.2429 0.5970 -0.0160 0.102(4) Uani 1 1 d DU A .
F1 F 0.2687(6) 0.6473(6) -0.0866(12) 0.174(5) Uani 1 1 d U . .
F2 F 0.1877(12) 0.5454(12) -0.1593(9) 0.255(10) Uani 1 1 d U . .
C13 C 0.1424(4) 0.6113(4) 0.0021(6) 0.096(3) Uani 1 1 d D . .
F3 F 0.0962(6) 0.5441(6) 0.0241(14) 0.108(6) Uani 0.53 1 d PDU A 1
F4 F 0.1546(9) 0.6613(8) 0.1088(10) 0.33(2) Uani 0.53 1 d PDU A 1
F5 F 0.0683(5) 0.6482(8) -0.1084(9) 0.101(5) Uani 0.53 1 d PDU A 1
F3B F 0.0884(16) 0.5419(7) -0.038(2) 0.177(13) Uani 0.47 1 d PDU A 2
F4B F 0.1561(9) 0.6239(11) 0.1322(8) 0.203(14) Uani 0.47 1 d PDU A 2
F5B F 0.0821(8) 0.6711(8) -0.0739(14) 0.159(12) Uani 0.47 1 d PDU A 2
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'
O O 0.0106 0.0060 '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
O2 Ag1 N1 152.71(19) 6_565 .
O2 Ag1 O1 99.29(17) 6_565 .
N1 Ag1 O1 102.41(16) . .
O2 Ag1 O1 105.1(2) 6_565 5_665
N1 Ag1 O1 95.94(15) . 5_665
O1 Ag1 O1 76.67(14) . 5_665
O2 Ag1 Ag1 90.29(11) 6_565 2_654
N1 Ag1 Ag1 78.17(11) . 2_654
O1 Ag1 Ag1 151.97(9) . 2_654
O1 Ag1 Ag1 75.40(8) 5_665 2_654
C6 N1 C2 118.1(4) . .
C6 N1 Ag1 113.3(4) . .
C2 N1 Ag1 128.6(3) . .
N1 C2 C3 121.5(4) . .
N1 C2 C2 119.1(3) . 2_654
C3 C2 C2 119.3(3) . 2_654
C2 C3 C4 119.6(5) . .
C2 C3 H3A 120.2 . .
C4 C3 H3A 120.2 . .
C5 C4 C3 118.9(5) . .
C5 C4 H4A 120.5 . .
C3 C4 H4A 120.5 . .
C4 C5 C6 118.6(5) . .
C4 C5 H5A 120.7 . .
C6 C5 H5A 120.7 . .
N1 C6 C5 123.2(5) . .
N1 C6 H6A 118.4 . .
C5 C6 H6A 118.4 . .
C11 O1 Ag1 133.0(3) . .
C11 O1 Ag1 122.8(3) . 5_665
Ag1 O1 Ag1 103.33(14) . 5_665
C11 O2 Ag1 120.2(3) . 6_566
O1 C11 O2 130.6(4) . .
O1 C11 C12 115.8(4) . .
O2 C11 C12 113.6(4) . .
F1 C12 C13 118.1(3) . .
F1 C12 C11 116.4(3) . .
C13 C12 C11 123.6(3) . .
F1 C12 F2 85.7(8) . .
C13 C12 F2 95.2(6) . .
C11 C12 F2 102.3(5) . .
F5B C13 F4B 108.0(5) . .
F5B C13 F3B 107.8(5) . .
F4B C13 F3B 107.0(5) . .
F5B C13 F3 119.4(9) . .
F4B C13 F3 80.1(10) . .
F3B C13 F3 27.0(10) . .
F5B C13 F5 21.7(10) . .
F4B C13 F5 125.1(7) . .
F3B C13 F5 88.7(11) . .
F3 C13 F5 106.0(5) . .
F5B C13 F4 84.2(9) . .
F4B C13 F4 28.4(9) . .
F3B C13 F4 130.7(11) . .
F3 C13 F4 105.3(5) . .
F5 C13 F4 104.6(4) . .
F5B C13 C12 115.1(5) . .
F4B C13 C12 113.8(5) . .
F3B C13 C12 104.6(11) . .
F3 C13 C12 114.9(4) . .
F5 C13 C12 112.1(4) . .
F4 C13 C12 113.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O2 2.217(4) 6_565
Ag1 N1 2.242(4) .
Ag1 O1 2.491(4) .
Ag1 O1 2.542(4) 5_665
Ag1 Ag1 2.8277(7) 2_654
N1 C6 1.340(6) .
N1 C2 1.352(6) .
C2 C3 1.381(6) .
C2 C2 1.483(8) 2_654
C3 C4 1.388(8) .
C3 H3A 0.9300 .
C4 C5 1.372(10) .
C4 H4A 0.9300 .
C5 C6 1.382(8) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
O1 C11 1.217(6) .
O1 Ag1 2.542(4) 5_665
O2 C11 1.230(6) .
O2 Ag1 2.217(4) 6_566
C11 C12 1.537(4) .
C12 F1 1.240(5) .
C12 C13 1.468(5) .
C12 F2 1.615(14) .
C13 F5B 1.310(5) .
C13 F4B 1.313(5) .
C13 F3B 1.315(5) .
C13 F3 1.320(5) .
C13 F5 1.333(4) .
C13 F4 1.333(5) .
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
O2 Ag1 N1 C6 171.2(4) 6_565 .
O1 Ag1 N1 C6 29.2(5) . .
O1 Ag1 N1 C6 -48.4(5) 5_665 .
Ag1 Ag1 N1 C6 -122.1(5) 2_654 .
O2 Ag1 N1 C2 -5.2(7) 6_565 .
O1 Ag1 N1 C2 -147.1(4) . .
O1 Ag1 N1 C2 135.3(4) 5_665 .
Ag1 Ag1 N1 C2 61.6(4) 2_654 .
C6 N1 C2 C3 -1.4(8) . .
Ag1 N1 C2 C3 174.9(4) . .
C6 N1 C2 C2 -179.0(6) . 2_654
Ag1 N1 C2 C2 -2.7(7) . 2_654
N1 C2 C3 C4 1.2(9) . .
C2 C2 C3 C4 178.8(6) 2_654 .
C2 C3 C4 C5 -0.6(11) . .
C3 C4 C5 C6 0.2(12) . .
C2 N1 C6 C5 1.0(10) . .
Ag1 N1 C6 C5 -175.8(6) . .
C4 C5 C6 N1 -0.4(12) . .
O2 Ag1 O1 C11 -66.1(6) 6_565 .
N1 Ag1 O1 C11 97.2(6) . .
O1 Ag1 O1 C11 -169.5(7) 5_665 .
Ag1 Ag1 O1 C11 -174.7(4) 2_654 .
O2 Ag1 O1 Ag1 103.4(2) 6_565 5_665
N1 Ag1 O1 Ag1 -93.25(18) . 5_665
O1 Ag1 O1 Ag1 0.0 5_665 5_665
Ag1 Ag1 O1 Ag1 -5.1(4) 2_654 5_665
Ag1 O1 C11 O2 170.3(5) . .
Ag1 O1 C11 O2 2.5(10) 5_665 .
Ag1 O1 C11 C12 -10.1(8) . .
Ag1 O1 C11 C12 -178.0(3) 5_665 .
Ag1 O2 C11 O1 5.5(10) 6_566 .
Ag1 O2 C11 C12 -174.1(3) 6_566 .
O1 C11 C12 F1 -21.1(9) . .
O2 C11 C12 F1 158.5(9) . .
O1 C11 C12 C13 175.0(5) . .
O2 C11 C12 C13 -5.3(7) . .
O1 C11 C12 F2 70.1(9) . .
O2 C11 C12 F2 -110.2(9) . .
F1 C12 C13 F5B 8.4(12) . .
C11 C12 C13 F5B 172.0(8) . .
F2 C12 C13 F5B -79.5(10) . .
F1 C12 C13 F4B -117.1(12) . .
C11 C12 C13 F4B 46.5(9) . .
F2 C12 C13 F4B 155.1(10) . .
F1 C12 C13 F3B 126.4(12) . .
C11 C12 C13 F3B -69.9(8) . .
F2 C12 C13 F3B 38.6(10) . .
F1 C12 C13 F3 153.0(10) . .
C11 C12 C13 F3 -43.4(7) . .
F2 C12 C13 F3 65.2(9) . .
F1 C12 C13 F5 31.9(10) . .
C11 C12 C13 F5 -164.5(7) . .
F2 C12 C13 F5 -56.0(9) . .
F1 C12 C13 F4 -86.1(10) . .
C11 C12 C13 F4 77.6(7) . .
F2 C12 C13 F4 -173.9(9) . .
