#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:32:20 +0100 (jue 24 de mar de 2016) $
#$Revision: 179534 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/03/4500375.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_4500375
loop_
_publ_author_name
'Wan, Chong-Qing'
'Mak, Thomas C. W.'
_publ_section_title
;
 Unusual Carbonyl···Carbonyl Interaction in
 Supramolecular Structures of Silver(I) Complexes with
 2,6-Pyridinediylbis(4-pyridinyl)methanone
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              832
_journal_paper_doi               10.1021/cg101490a
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C34 H22 Ag2 F12 N6 O4 P2'
_chemical_formula_weight         1084.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.019(5)
_cell_angle_beta                 104.732(6)
_cell_angle_gamma                94.695(6)
_cell_formula_units_Z            1
_cell_length_a                   6.8378(18)
_cell_length_b                   10.435(3)
_cell_length_c                   13.230(4)
_cell_measurement_temperature    293(2)
_cell_volume                     902.1(4)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4240
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.287
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.626119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.439
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.158
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         2592
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0691
_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)+(0.1207P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.1923
_reflns_number_gt                1886
_reflns_number_total             2592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101490a_si_001.cif
_cod_data_source_block           compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               4500375
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Ag1 Ag 0.50496(12) 0.75899(7) 0.48744(5) 0.0600(4) Uani 1 1 d .
O1 O 0.2347(11) 0.6640(6) -0.0684(5) 0.0639(19) Uani 1 1 d .
O2 O 0.2387(14) 0.0050(7) -0.0277(6) 0.090(3) Uani 1 1 d .
N1 N 0.4218(11) 0.7036(7) 0.3194(6) 0.0476(19) Uani 1 1 d .
N2 N 0.2398(9) 0.3437(7) -0.0086(5) 0.0386(16) Uani 1 1 d .
N3 N 0.4131(11) 0.2060(7) 0.3449(6) 0.0443(17) Uani 1 1 d .
C1 C 0.3893(13) 0.7865(9) 0.2479(7) 0.049(2) Uani 1 1 d .
H1A H 0.4064 0.8749 0.2715 0.058 Uiso 1 1 calc R
C2 C 0.3323(12) 0.7473(8) 0.1418(7) 0.042(2) Uani 1 1 d .
H2A H 0.3076 0.8077 0.0945 0.050 Uiso 1 1 calc R
C3 C 0.3117(12) 0.6145(8) 0.1053(6) 0.0374(19) Uani 1 1 d .
C4 C 0.3467(14) 0.5301(8) 0.1800(6) 0.045(2) Uani 1 1 d .
H4A H 0.3323 0.4412 0.1591 0.055 Uiso 1 1 calc R
C5 C 0.4029(14) 0.5780(9) 0.2856(7) 0.051(2) Uani 1 1 d .
H5A H 0.4284 0.5200 0.3349 0.061 Uiso 1 1 calc R
C6 C 0.2523(12) 0.5781(9) -0.0129(7) 0.041(2) Uani 1 1 d .
C7 C 0.2148(12) 0.4413(8) -0.0665(6) 0.037(2) Uani 1 1 d .
C8 C 0.1552(13) 0.4199(9) -0.1768(6) 0.049(2) Uani 1 1 d .
H8A H 0.1403 0.4892 -0.2159 0.058 Uiso 1 1 calc R
C9 C 0.1192(13) 0.2944(10) -0.2262(7) 0.054(2) Uani 1 1 d .
H9A H 0.0753 0.2779 -0.2993 0.065 Uiso 1 1 calc R
C10 C 0.1478(13) 0.1947(9) -0.1681(6) 0.048(2) Uani 1 1 d .
H10A H 0.1275 0.1095 -0.2008 0.058 Uiso 1 1 calc R
C11 C 0.2084(13) 0.2217(9) -0.0581(6) 0.042(2) Uani 1 1 d .
C12 C 0.2478(14) 0.1178(9) 0.0091(6) 0.050(2) Uani 1 1 d .
C15 C 0.2263(16) 0.2132(10) 0.2887(7) 0.058(3) Uani 1 1 d .
H15A H 0.1302 0.2352 0.3243 0.070 Uiso 1 1 calc R
C14 C 0.1653(15) 0.1901(9) 0.1810(7) 0.055(2) Uani 1 1 d .
H14A H 0.0328 0.1997 0.1448 0.066 Uiso 1 1 calc R
C13 C 0.3055(14) 0.1517(8) 0.1261(7) 0.044(2) Uani 1 1 d .
C17 C 0.5010(16) 0.1459(9) 0.1849(7) 0.059(3) Uani 1 1 d .
H17A H 0.6004 0.1229 0.1519 0.070 Uiso 1 1 calc R
C16 C 0.5481(16) 0.1741(10) 0.2921(8) 0.060(3) Uani 1 1 d .
H16A H 0.6816 0.1709 0.3304 0.072 Uiso 1 1 calc R
P2 P 1.0000 1.0000 0.5000 0.0521(9) Uani 1 2 d SD
F21 F 0.9744(17) 0.8664(9) 0.5296(12) 0.188(6) Uani 1 1 d D
F22 F 0.8353(18) 1.0487(10) 0.5493(12) 0.190(6) Uani 1 1 d D
F23 F 1.165(2) 1.0470(13) 0.5964(10) 0.261(10) Uani 1 1 d D
P1 P 1.0000 0.5000 0.5000 0.0452(8) Uani 1 2 d SD
F11 F 1.0861(15) 0.5887(7) 0.6086(5) 0.117(3) Uani 1 1 d D
F12 F 1.1034(15) 0.6021(9) 0.4467(7) 0.142(4) Uani 1 1 d D
F13 F 1.1936(13) 0.4297(9) 0.5223(8) 0.158(5) Uani 1 1 d 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'
Ag Ag -0.8971 1.1015 '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'
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'
P P 0.1023 0.0942 '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
N3 Ag1 N1 174.4(2) 2_666 .
C5 N1 C1 118.4(7) . .
C5 N1 Ag1 116.9(5) . .
C1 N1 Ag1 124.8(6) . .
C7 N2 C11 118.8(7) . .
C15 N3 C16 117.0(8) . .
C15 N3 Ag1 121.5(6) . 2_666
C16 N3 Ag1 121.5(6) . 2_666
N1 C1 C2 123.0(8) . .
N1 C1 H1A 118.5 . .
C2 C1 H1A 118.5 . .
C1 C2 C3 119.0(8) . .
C1 C2 H2A 120.5 . .
C3 C2 H2A 120.5 . .
C4 C3 C2 117.4(8) . .
C4 C3 C6 126.3(7) . .
C2 C3 C6 116.2(7) . .
C5 C4 C3 119.8(8) . .
C5 C4 H4A 120.1 . .
C3 C4 H4A 120.1 . .
N1 C5 C4 122.5(8) . .
N1 C5 H5A 118.8 . .
C4 C5 H5A 118.8 . .
O1 C6 C7 117.4(7) . .
O1 C6 C3 118.6(8) . .
C7 C6 C3 124.0(7) . .
N2 C7 C8 121.9(8) . .
N2 C7 C6 119.6(7) . .
C8 C7 C6 118.6(8) . .
C9 C8 C7 118.6(8) . .
C9 C8 H8A 120.7 . .
C7 C8 H8A 120.7 . .
C10 C9 C8 119.9(8) . .
C10 C9 H9A 120.1 . .
C8 C9 H9A 120.1 . .
C9 C10 C11 119.0(8) . .
C9 C10 H10A 120.5 . .
C11 C10 H10A 120.5 . .
N2 C11 C10 121.7(8) . .
N2 C11 C12 116.7(7) . .
C10 C11 C12 121.5(8) . .
O2 C12 C11 122.0(8) . .
O2 C12 C13 118.8(8) . .
C11 C12 C13 119.2(7) . .
N3 C15 C14 123.8(9) . .
N3 C15 H15A 118.1 . .
C14 C15 H15A 118.1 . .
C15 C14 C13 119.0(9) . .
C15 C14 H14A 120.5 . .
C13 C14 H14A 120.5 . .
C17 C13 C14 117.0(8) . .
C17 C13 C12 120.7(8) . .
C14 C13 C12 122.2(8) . .
C16 C17 C13 119.5(9) . .
C16 C17 H17A 120.3 . .
C13 C17 H17A 120.3 . .
N3 C16 C17 123.6(9) . .
N3 C16 H16A 118.2 . .
C17 C16 H16A 118.2 . .
F23 P2 F23 180.000(6) 2_776 .
F23 P2 F21 86.5(8) 2_776 .
F23 P2 F21 93.5(7) . .
F23 P2 F21 93.5(8) 2_776 2_776
F23 P2 F21 86.5(8) . 2_776
F21 P2 F21 180.0(11) . 2_776
F23 P2 F22 87.0(7) 2_776 .
F23 P2 F22 93.0(7) . .
F21 P2 F22 94.0(6) . .
F21 P2 F22 86.0(6) 2_776 .
F23 P2 F22 93.0(7) 2_776 2_776
F23 P2 F22 87.0(7) . 2_776
F21 P2 F22 86.0(6) . 2_776
F21 P2 F22 94.0(6) 2_776 2_776
F22 P2 F22 180.0(9) . 2_776
F13 P1 F13 180.000(4) . 2_766
F13 P1 F12 89.3(5) . 2_766
F13 P1 F12 90.7(5) 2_766 2_766
F13 P1 F12 90.7(5) . .
F13 P1 F12 89.3(5) 2_766 .
F12 P1 F12 180.0(5) 2_766 .
F13 P1 F11 89.7(5) . .
F13 P1 F11 90.3(5) 2_766 .
F12 P1 F11 90.9(5) 2_766 .
F12 P1 F11 89.1(5) . .
F13 P1 F11 90.3(5) . 2_766
F13 P1 F11 89.7(5) 2_766 2_766
F12 P1 F11 89.1(5) 2_766 2_766
F12 P1 F11 90.9(5) . 2_766
F11 P1 F11 180.000(2) . 2_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.129(7) 2_666
Ag1 N1 2.152(7) .
O1 C6 1.212(10) .
O2 C12 1.216(10) .
N1 C5 1.324(11) .
N1 C1 1.338(11) .
N2 C7 1.333(10) .
N2 C11 1.344(10) .
N3 C15 1.317(11) .
N3 C16 1.334(12) .
N3 Ag1 2.129(7) 2_666
C1 C2 1.365(12) .
C1 H1A 0.9300 .
C2 C3 1.402(11) .
C2 H2A 0.9300 .
C3 C4 1.381(12) .
C3 C6 1.511(11) .
C4 C5 1.378(12) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.497(12) .
C7 C8 1.400(11) .
C8 C9 1.374(12) .
C8 H8A 0.9300 .
C9 C10 1.355(12) .
C9 H9A 0.9300 .
C10 C11 1.399(11) .
C10 H10A 0.9300 .
C11 C12 1.472(12) .
C12 C13 1.492(12) .
C15 C14 1.368(13) .
C15 H15A 0.9300 .
C14 C13 1.401(12) .
C14 H14A 0.9300 .
C13 C17 1.375(13) .
C17 C16 1.367(13) .
C17 H17A 0.9300 .
C16 H16A 0.9300 .
P2 F23 1.479(9) 2_776
P2 F23 1.479(9) .
P2 F21 1.495(7) .
P2 F21 1.495(7) 2_776
P2 F22 1.533(8) .
P2 F22 1.533(8) 2_776
P1 F13 1.544(7) .
P1 F13 1.544(7) 2_766
P1 F12 1.555(6) 2_766
P1 F12 1.555(6) .
P1 F11 1.571(6) .
P1 F11 1.571(6) 2_766
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
N3 Ag1 N1 C5 -1(3) 2_666
N3 Ag1 N1 C1 179(2) 2_666
C5 N1 C1 C2 1.8(13) .
Ag1 N1 C1 C2 -178.5(6) .
N1 C1 C2 C3 -1.7(13) .
C1 C2 C3 C4 1.3(12) .
C1 C2 C3 C6 -178.8(7) .
C2 C3 C4 C5 -1.1(12) .
C6 C3 C4 C5 179.1(8) .
C1 N1 C5 C4 -1.5(13) .
Ag1 N1 C5 C4 178.8(7) .
C3 C4 C5 N1 1.2(14) .
C4 C3 C6 O1 -177.1(9) .
C2 C3 C6 O1 3.0(11) .
C4 C3 C6 C7 2.4(13) .
C2 C3 C6 C7 -177.4(7) .
C11 N2 C7 C8 0.6(11) .
C11 N2 C7 C6 -179.0(7) .
O1 C6 C7 N2 177.5(7) .
C3 C6 C7 N2 -2.0(11) .
O1 C6 C7 C8 -2.1(11) .
C3 C6 C7 C8 178.3(7) .
N2 C7 C8 C9 0.8(12) .
C6 C7 C8 C9 -179.5(7) .
C7 C8 C9 C10 -2.1(13) .
C8 C9 C10 C11 1.8(13) .
C7 N2 C11 C10 -0.9(11) .
C7 N2 C11 C12 177.0(7) .
C9 C10 C11 N2 -0.3(13) .
C9 C10 C11 C12 -178.1(8) .
N2 C11 C12 O2 -174.5(9) .
C10 C11 C12 O2 3.5(14) .
N2 C11 C12 C13 4.0(12) .
C10 C11 C12 C13 -178.0(8) .
C16 N3 C15 C14 -0.1(14) .
Ag1 N3 C15 C14 -179.2(8) 2_666
N3 C15 C14 C13 2.5(16) .
C15 C14 C13 C17 -3.1(14) .
C15 C14 C13 C12 176.6(9) .
O2 C12 C13 C17 70.5(13) .
C11 C12 C13 C17 -108.1(10) .
O2 C12 C13 C14 -109.2(11) .
C11 C12 C13 C14 72.2(12) .
C14 C13 C17 C16 1.5(14) .
C12 C13 C17 C16 -178.2(9) .
C15 N3 C16 C17 -1.7(14) .
Ag1 N3 C16 C17 177.4(8) 2_666
C13 C17 C16 N3 0.9(16) .
