#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:32:20 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179534 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/03/4500372.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_4500372
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            'C17 H13 Ag B F4 N3 O3'
_chemical_formula_weight         501.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 93.432(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.366(3)
_cell_length_b                   10.790(2)
_cell_length_c                   12.769(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1838.2(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12555
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.768173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4538
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0537
_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)+(0.0911P)²+2.0358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1776
_reflns_number_gt                3174
_reflns_number_total             4538
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101490a_si_001.cif
_cod_data_source_block           compound1
_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 2.4.1 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)/c
_cod_database_code               4500372
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ag1 Ag 0.96528(3) 0.63952(5) 0.93286(4) 0.0818(2) Uani 1 1 d .
N1 N 0.8162(3) 0.5770(4) 0.8846(3) 0.0600(9) Uani 1 1 d .
N2 N 0.5397(2) 0.3913(3) 0.6221(3) 0.0465(7) Uani 1 1 d .
N3 N 0.8842(3) 0.2053(4) 0.5308(3) 0.0570(8) Uani 1 1 d .
O1 O 0.4512(3) 0.5233(5) 0.8518(3) 0.0869(12) Uani 1 1 d .
O2 O 0.5474(3) 0.2798(4) 0.3653(3) 0.0747(9) Uani 1 1 d .
C1 C 0.7465(3) 0.5565(4) 0.9529(3) 0.0553(9) Uani 1 1 d .
H1A H 0.7645 0.5621 1.0242 0.066 Uiso 1 1 calc R
C2 C 0.6492(3) 0.5275(4) 0.9222(3) 0.0523(9) Uani 1 1 d .
H2A H 0.6024 0.5154 0.9723 0.063 Uiso 1 1 calc R
C3 C 0.6207(3) 0.5162(4) 0.8163(3) 0.0486(8) Uani 1 1 d .
C4 C 0.6933(3) 0.5350(5) 0.7453(3) 0.0603(10) Uani 1 1 d .
H4A H 0.6777 0.5267 0.6737 0.072 Uiso 1 1 calc R
C5 C 0.7897(4) 0.5664(5) 0.7822(4) 0.0681(12) Uani 1 1 d .
H5A H 0.8378 0.5805 0.7339 0.082 Uiso 1 1 calc R
C6 C 0.5113(3) 0.4920(4) 0.7884(3) 0.0567(10) Uani 1 1 d .
C7 C 0.4741(3) 0.4303(4) 0.6888(3) 0.0499(9) Uani 1 1 d .
C8 C 0.3706(3) 0.4152(5) 0.6707(4) 0.0648(11) Uani 1 1 d .
H8A H 0.3268 0.4415 0.7201 0.078 Uiso 1 1 calc R
C9 C 0.3347(3) 0.3607(4) 0.5785(5) 0.0721(14) Uani 1 1 d .
H9A H 0.2661 0.3516 0.5637 0.087 Uiso 1 1 calc R
C11 C 0.5035(3) 0.3369(3) 0.5339(3) 0.0489(8) Uani 1 1 d .
C12 C 0.5766(3) 0.2963(4) 0.4560(3) 0.0511(9) Uani 1 1 d .
C13 C 0.6847(3) 0.2734(3) 0.4888(3) 0.0464(8) Uani 1 1 d .
C14 C 0.7530(3) 0.2770(5) 0.4113(3) 0.0610(11) Uani 1 1 d .
H14A H 0.7327 0.3035 0.3441 0.073 Uiso 1 1 calc R
C15 C 0.8507(3) 0.2416(5) 0.4337(3) 0.0652(11) Uani 1 1 d .
H15A H 0.8951 0.2427 0.3804 0.078 Uiso 1 1 calc R
C16 C 0.8184(3) 0.2049(4) 0.6045(3) 0.0574(10) Uani 1 1 d .
H16A H 0.8408 0.1811 0.6719 0.069 Uiso 1 1 calc R
C17 C 0.7192(3) 0.2373(4) 0.5879(3) 0.0517(9) Uani 1 1 d .
H17A H 0.6763 0.2348 0.6426 0.062 Uiso 1 1 calc R
B1 B 1.0844(6) 0.3758(8) 0.7814(6) 0.101(3) Uani 1 1 d D
F1 F 1.0225(6) 0.3013(8) 0.7406(6) 0.210(3) Uani 1 1 d D
F2 F 1.0521(7) 0.4307(8) 0.8544(6) 0.214(4) Uani 1 1 d D
F3 F 1.1508(13) 0.3060(16) 0.8459(12) 0.227(7) Uiso 0.50 1 d PD
F3' F 1.0591(17) 0.4936(17) 0.7370(17) 0.244(8) Uiso 0.50 1 d PD
F4 F 1.1437(7) 0.4057(14) 0.7185(11) 0.384(9) Uani 1 1 d D
C10 C 0.4016(3) 0.3201(4) 0.5089(4) 0.0620(11) Uani 1 1 d .
H10A H 0.3794 0.2822 0.4464 0.074 Uiso 1 1 calc R
O1W O 1.0395(9) 0.4744(11) 0.4805(9) 0.119(3) Uiso 0.50 1 d P
O1W' O 1.0995(15) 0.4114(18) 0.4641(15) 0.186(6) Uiso 0.50 1 d P
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'
B B 0.0013 0.0007 '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'
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
N3 Ag1 N1 175.81(14) 2_756 .
C1 N1 C5 118.1(4) . .
C1 N1 Ag1 122.4(3) . .
C5 N1 Ag1 119.4(3) . .
C7 N2 C11 117.4(3) . .
C16 N3 C15 117.1(4) . .
C16 N3 Ag1 119.7(3) . 2_746
C15 N3 Ag1 123.1(3) . 2_746
N1 C1 C2 122.7(4) . .
N1 C1 H1A 118.7 . .
C2 C1 H1A 118.7 . .
C1 C2 C3 119.9(4) . .
C1 C2 H2A 120.0 . .
C3 C2 H2A 120.0 . .
C4 C3 C2 117.6(4) . .
C4 C3 C6 125.4(4) . .
C2 C3 C6 116.9(3) . .
C3 C4 C5 119.1(4) . .
C3 C4 H4A 120.4 . .
C5 C4 H4A 120.4 . .
N1 C5 C4 122.6(4) . .
N1 C5 H5A 118.7 . .
C4 C5 H5A 118.7 . .
O1 C6 C7 119.3(4) . .
O1 C6 C3 117.5(4) . .
C7 C6 C3 123.2(3) . .
N2 C7 C8 122.9(4) . .
N2 C7 C6 119.2(3) . .
C8 C7 C6 117.9(4) . .
C9 C8 C7 118.8(4) . .
C9 C8 H8A 120.6 . .
C7 C8 H8A 120.6 . .
C10 C9 C8 118.9(4) . .
C10 C9 H9A 120.6 . .
C8 C9 H9A 120.6 . .
N2 C11 C10 123.4(4) . .
N2 C11 C12 118.1(3) . .
C10 C11 C12 118.5(4) . .
O2 C12 C13 119.5(4) . .
O2 C12 C11 119.4(4) . .
C13 C12 C11 121.1(3) . .
C17 C13 C14 117.7(4) . .
C17 C13 C12 124.6(4) . .
C14 C13 C12 117.4(3) . .
C15 C14 C13 120.2(4) . .
C15 C14 H14A 119.9 . .
C13 C14 H14A 119.9 . .
N3 C15 C14 122.0(4) . .
N3 C15 H15A 119.0 . .
C14 C15 H15A 119.0 . .
N3 C16 C17 124.3(4) . .
N3 C16 H16A 117.8 . .
C17 C16 H16A 117.8 . .
C16 C17 C13 118.7(4) . .
C16 C17 H17A 120.6 . .
C13 C17 H17A 120.6 . .
F4 B1 F2 131.5(11) . .
F4 B1 F1 110.0(9) . .
F2 B1 F1 112.4(7) . .
F4 B1 F3 96.7(9) . .
F2 B1 F3 93.0(8) . .
F1 B1 F3 106.3(11) . .
F4 B1 F3' 69.3(11) . .
F2 B1 F3' 77.4(10) . .
F1 B1 F3' 106.0(12) . .
F3 B1 F3' 147.5(13) . .
B1 F2 F3' 57.2(8) . .
B1 F3' F4 48.5(7) . .
B1 F3' F2 45.4(6) . .
F4 F3' F2 88.1(10) . .
B1 F4 F3' 62.2(8) . .
C9 C10 C11 118.6(4) . .
C9 C10 H10A 120.7 . .
C11 C10 H10A 120.7 . .
O1W' O1W O1W 164(2) . 3_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.158(3) 2_756
Ag1 N1 2.158(4) .
N1 C1 1.331(6) .
N1 C5 1.339(6) .
N2 C7 1.327(5) .
N2 C11 1.335(6) .
N3 C16 1.326(5) .
N3 C15 1.350(6) .
N3 Ag1 2.158(3) 2_746
O1 C6 1.221(5) .
O2 C12 1.213(5) .
C1 C2 1.371(6) .
C1 H1A 0.9300 .
C2 C3 1.388(6) .
C2 H2A 0.9300 .
C3 C4 1.382(5) .
C3 C6 1.507(6) .
C4 C5 1.388(6) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.494(6) .
C7 C8 1.398(5) .
C8 C9 1.377(8) .
C8 H8A 0.9300 .
C9 C10 1.369(8) .
C9 H9A 0.9300 .
C11 C10 1.392(5) .
C11 C12 1.501(6) .
C12 C13 1.501(5) .
C13 C17 1.378(5) .
C13 C14 1.386(6) .
C14 C15 1.374(6) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 C17 1.375(6) .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
B1 F4 1.205(9) .
B1 F2 1.206(7) .
B1 F1 1.245(8) .
B1 F3 1.395(11) .
B1 F3' 1.424(16) .
F2 F3' 1.65(2) .
F3' F4 1.51(2) .
C10 H10A 0.9300 .
O1W O1W' 1.08(2) .
O1W O1W 1.31(2) 3_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 C1 -165.5(19) 2_756
N3 Ag1 N1 C5 10(2) 2_756
C5 N1 C1 C2 -1.2(7) .
Ag1 N1 C1 C2 174.0(3) .
N1 C1 C2 C3 1.2(7) .
C1 C2 C3 C4 0.1(6) .
C1 C2 C3 C6 -176.4(4) .
C2 C3 C4 C5 -1.3(7) .
C6 C3 C4 C5 174.8(5) .
C1 N1 C5 C4 -0.1(8) .
Ag1 N1 C5 C4 -175.4(4) .
C3 C4 C5 N1 1.3(8) .
C4 C3 C6 O1 -152.6(5) .
C2 C3 C6 O1 23.5(6) .
C4 C3 C6 C7 28.4(7) .
C2 C3 C6 C7 -155.5(4) .
C11 N2 C7 C8 0.9(6) .
C11 N2 C7 C6 -179.9(4) .
O1 C6 C7 N2 -177.0(4) .
C3 C6 C7 N2 2.0(6) .
O1 C6 C7 C8 2.3(7) .
C3 C6 C7 C8 -178.7(4) .
N2 C7 C8 C9 -1.9(7) .
C6 C7 C8 C9 178.8(4) .
C7 C8 C9 C10 1.8(7) .
C7 N2 C11 C10 0.3(6) .
C7 N2 C11 C12 177.9(3) .
N2 C11 C12 O2 -159.2(4) .
C10 C11 C12 O2 18.4(6) .
N2 C11 C12 C13 21.9(5) .
C10 C11 C12 C13 -160.4(4) .
O2 C12 C13 C17 -151.1(4) .
C11 C12 C13 C17 27.7(6) .
O2 C12 C13 C14 22.1(6) .
C11 C12 C13 C14 -159.0(4) .
C17 C13 C14 C15 2.0(7) .
C12 C13 C14 C15 -171.8(4) .
C16 N3 C15 C14 0.1(7) .
Ag1 N3 C15 C14 176.5(4) 2_746
C13 C14 C15 N3 -1.6(8) .
C15 N3 C16 C17 0.8(7) .
Ag1 N3 C16 C17 -175.7(4) 2_746
N3 C16 C17 C13 -0.4(7) .
C14 C13 C17 C16 -1.1(6) .
C12 C13 C17 C16 172.2(4) .
F4 B1 F2 F3' 47.0(15) .
F1 B1 F2 F3' -102.3(13) .
F3 B1 F2 F3' 148.7(13) .
F2 B1 F3' F4 144.2(12) .
F1 B1 F3' F4 -105.8(10) .
F3 B1 F3' F4 69(2) .
F4 B1 F3' F2 -144.2(12) .
F1 B1 F3' F2 110.0(8) .
F3 B1 F3' F2 -75(2) .
B1 F2 F3' F4 -26.0(8) .
F2 B1 F4 F3' -49.7(15) .
F1 B1 F4 F3' 100.1(14) .
F3 B1 F4 F3' -149.8(13) .
F2 F3' F4 B1 24.6(8) .
C8 C9 C10 C11 -0.7(7) .
N2 C11 C10 C9 -0.4(7) .
C12 C11 C10 C9 -177.9(4) .
