Supplementary Material (ESI) for Chemical Communications This journal is (C) The Royal Society of Chemistry 2001 data_global _journal_coden_Cambridge 182 _journal_volume ? _journal_year ? _journal_page_first ? loop_ _publ_author_name 'Lam, Kin-Chung' 'Pan, Long' 'Rheingold, Arnold L.' 'Wang, Xiaotai' 'Woodlock, E. Brice' _publ_section_title ;Novel silver(I)-organic coordination polymers: conversion of extended structures in the solid state as driven by argentophilic interaction ; _publ_requested_journal 'Chem. Commun.' _publ_contact_author_name 'Wang, Xiaotai' _publ_contact_author_address ; Department of Chemistry, University of Colorado at Denver, Campus Box 194 P.O.Box 173364 Denver CO 80204 U.S.A. ; _publ_contact_author_email 'xwang@carbon.cudenver.edu' _publ_contact_author_fax '+303 556 4776' _publ_contact_author_phone '+303 556 6711' data_wang01 _database_code_CSD 154893 _audit_creation_method SHELXL-97 _chemical_name_systematic ; poly[silver(I)-m-1,3-bis(4-pyridyl)propane] perchlorate ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C13 H14 Ag Cl N2 O4' _chemical_formula_sum 'C13 H14 Ag Cl N2 O4' _chemical_formula_weight 405.58 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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 16.8826(2) _cell_length_b 8.6694(2) _cell_length_c 19.9505(2) _cell_angle_alpha 90.00 _cell_angle_beta 93.545(2) _cell_angle_gamma 90.00 _cell_volume 2914.38(7) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 5877 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 25.0 _exptl_crystal_description Plate _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.849 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1616 _exptl_absorpt_coefficient_mu 1.583 _exptl_absorpt_correction_type Empirical _exptl_absorpt_correction_T_min 0.7425 _exptl_absorpt_correction_T_max 0.7972 _exptl_absorpt_process_details 'SADABS, Sheldrick, 98' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% <1% _diffrn_reflns_number 10329 _diffrn_reflns_av_R_equivalents 0.0407 _diffrn_reflns_av_sigmaI/netI 0.0432 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.63 _diffrn_reflns_theta_max 24.49 _reflns_number_total 4396 _reflns_number_gt 3568 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0126P)^2^+16.6362P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4396 _refine_ls_number_parameters 379 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0583 _refine_ls_R_factor_gt 0.0400 _refine_ls_wR_factor_ref 0.0890 _refine_ls_wR_factor_gt 0.0775 _refine_ls_goodness_of_fit_ref 1.108 _refine_ls_restrained_S_all 1.108 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 0.07272(3) 0.37965(6) 0.00698(2) 0.02523(14) Uani 1 1 d . . . Ag2 Ag 0.53162(3) 0.25707(6) -0.01473(2) 0.02752(14) Uani 1 1 d . . . Cl1A Cl 0.10968(9) 0.6120(2) -0.13617(7) 0.0327(4) Uani 1 1 d . . . Cl2B Cl 0.66552(9) 0.82325(19) -0.09841(7) 0.0298(4) Uani 1 1 d . . . O1A O 0.0789(5) 0.5785(16) -0.1996(3) 0.186(6) Uani 1 1 d . . . O1B O 0.6046(2) 0.7826(6) -0.0546(2) 0.0378(12) Uani 1 1 d . . . O2A O 0.0449(2) 0.6411(6) -0.0960(2) 0.0351(11) Uani 1 1 d . . . O2B O 0.6541(4) 0.9807(6) -0.1184(3) 0.0692(18) Uani 1 1 d . . . O3A O 0.1609(4) 0.7342(8) -0.1360(6) 0.154(5) Uani 1 1 d . . . O3B O 0.7405(3) 0.8054(7) -0.0636(3) 0.0592(16) Uani 1 1 d . . . O4A O 0.1536(3) 0.4819(6) -0.1118(3) 0.0600(16) Uani 1 1 d . . . O4B O 0.6602(3) 0.7252(6) -0.1562(2) 0.0514(14) Uani 1 1 d . . . N1A N 0.1435(3) 0.5211(6) 0.0754(2) 0.0223(11) Uani 1 1 d . . . N1B N 0.4717(3) 0.4207(6) -0.0787(2) 0.0223(11) Uani 1 1 d . . . N2A N 0.0115(3) 0.2088(6) -0.0540(2) 0.0208(11) Uani 1 1 d . . . N2B N 0.5971(3) 0.0999(6) 0.0478(2) 0.0238(12) Uani 1 1 d . . . C1A C 0.1220(3) 0.5475(7) 0.1380(3) 0.0244(14) Uani 1 1 d . . . H1AB H 0.0703 0.5177 0.1493 0.029 Uiso 1 1 calc R . . C1B C 0.5620(3) 0.0251(7) 0.0975(3) 0.0208(13) Uani 1 1 d . . . H1BB H 0.5068 0.0392 0.1020 0.025 Uiso 1 1 calc R . . C2A C 0.1718(3) 0.6161(7) 0.1863(3) 0.0227(13) Uani 1 1 d . . . H2AB H 0.1541 0.6324 0.2301 0.027 Uiso 1 1 calc R . . C2B C 0.6035(3) -0.0701(7) 0.1415(3) 0.0255(15) Uani 1 1 d . . . H2BB H 0.5769 -0.1190 0.1763 0.031 Uiso 1 1 calc R . . C3A C 0.2475(3) 0.6618(7) 0.1720(3) 0.0243(14) Uani 1 1 d . . . C3B C 0.6832(3) -0.0964(7) 0.1362(3) 0.0190(13) Uani 1 1 d . . . C4A C 0.2680(3) 0.6400(7) 0.1067(3) 0.0247(14) Uani 1 1 d . . . H4AB H 0.3183 0.6737 0.0936 0.030 Uiso 1 1 calc R . . C4B C 0.7188(3) -0.0201(8) 0.0847(3) 0.0256(14) Uani 1 1 d . . . H4BB H 0.7739 -0.0336 0.0791 0.031 Uiso 1 1 calc R . . C5A C 0.2157(3) 0.5693(7) 0.0604(3) 0.0246(14) Uani 1 1 d . . . H5AA H 0.2315 0.5543 0.0160 0.030 Uiso 1 1 calc R . . C5B C 0.6745(4) 0.0748(8) 0.0420(3) 0.0304(16) Uani 1 1 d . . . H5BA H 0.6999 0.1248 0.0068 0.036 Uiso 1 1 calc R . . C6A C 0.0441(3) 0.1530(7) -0.1091(3) 0.0242(14) Uani 1 1 d . . . H6AA H 0.0930 0.1953 -0.1216 0.029 Uiso 1 1 calc R . . C6B C 0.5077(3) 0.5018(7) -0.1253(3) 0.0253(14) Uani 1 1 d . . . H6BA H 0.5636 0.4924 -0.1276 0.030 Uiso 1 1 calc R . . C7A C 0.0095(3) 0.0372(8) -0.1478(3) 0.0287(15) Uani 1 1 d . . . H7AA H 0.0349 0.0007 -0.1859 0.034 Uiso 1 1 calc R . . C7B C 0.4665(3) 0.5987(7) -0.1703(3) 0.0251(14) Uani 1 1 d . . . H7BA H 0.4939 0.6544 -0.2027 0.030 Uiso 1 1 calc R . . C8A C -0.0621(3) -0.0268(7) -0.1319(3) 0.0223(13) Uani 1 1 d . . . C8B C 0.3853(3) 0.6141(7) -0.1678(3) 0.0216(13) Uani 1 1 d . . . C9A C -0.0962(3) 0.0327(7) -0.0762(3) 0.0243(14) Uani 1 1 d . . . H9AA H -0.1462 -0.0049 -0.0639 0.029 Uiso 1 1 calc R . . C9B C 0.3491(3) 0.5331(7) -0.1176(3) 0.0239(14) Uani 1 1 d . . . H9BA H 0.2936 0.5429 -0.1130 0.029 Uiso 1 1 calc R . . C10A C -0.0576(3) 0.1466(7) -0.0385(3) 0.0232(14) Uani 1 1 d . . . H10B H -0.0813 0.1828 0.0006 0.028 Uiso 1 1 calc R . . C10B C 0.3936(3) 0.4394(7) -0.0749(3) 0.0239(14) Uani 1 1 d . . . H10A H 0.3678 0.3851 -0.0411 0.029 Uiso 1 1 calc R . . C11A C -0.1014(3) -0.1526(7) -0.1740(3) 0.0225(14) Uani 1 1 d . . . H11C H -0.1302 -0.2221 -0.1445 0.027 Uiso 1 1 calc R . . H11D H -0.0600 -0.2141 -0.1947 0.027 Uiso 1 1 calc R . . C11B C 0.3357(3) 0.7075(7) -0.2184(3) 0.0233(14) Uani 1 1 d . . . H11A H 0.3711 0.7707 -0.2451 0.028 Uiso 1 1 calc R . . H11B H 0.3012 0.7784 -0.1945 0.028 Uiso 1 1 calc R . . C12A C -0.1598(3) -0.0910(7) -0.2295(3) 0.0234(14) Uani 1 1 d . . . H12C H -0.2034 -0.0353 -0.2089 0.028 Uiso 1 1 calc R . . H12D H -0.1321 -0.0170 -0.2577 0.028 Uiso 1 1 calc R . . C12B C 0.2841(3) 0.6040(7) -0.2658(3) 0.0217(13) Uani 1 1 d . . . H12A H 0.3188 0.5365 -0.2913 0.026 Uiso 1 1 calc R . . H12B H 0.2507 0.5370 -0.2389 0.026 Uiso 1 1 calc R . . C13A C -0.1946(3) -0.2215(7) -0.2735(3) 0.0259(14) Uani 1 1 d . . . H13A H -0.1510 -0.2768 -0.2943 0.031 Uiso 1 1 calc R . . H13B H -0.2219 -0.2959 -0.2452 0.031 Uiso 1 1 calc R . . C13B C 0.2307(3) 0.6981(7) -0.3151(3) 0.0215(13) Uani 1 1 d . . . H13E H 0.1941 0.7615 -0.2898 0.026 Uiso 1 1 calc R . . H13F H 0.2639 0.7689 -0.3404 0.026 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0280(2) 0.0246(3) 0.0225(2) -0.0043(2) -0.00410(17) -0.0052(2) Ag2 0.0307(2) 0.0255(3) 0.0252(2) 0.0045(2) -0.00848(18) 0.0032(2) Cl1A 0.0255(8) 0.0440(12) 0.0296(8) 0.0046(7) 0.0082(6) 0.0046(8) Cl2B 0.0343(8) 0.0254(10) 0.0304(8) 0.0011(7) 0.0080(6) -0.0080(7) O1A 0.101(6) 0.435(19) 0.023(3) -0.027(6) 0.004(3) 0.100(9) O1B 0.029(2) 0.053(3) 0.033(2) 0.011(2) 0.0061(18) -0.005(2) O2A 0.024(2) 0.046(3) 0.037(2) -0.008(2) 0.0123(18) 0.004(2) O2B 0.131(5) 0.027(4) 0.052(3) 0.017(3) 0.025(3) -0.004(4) O3A 0.064(4) 0.039(5) 0.369(14) 0.045(6) 0.103(7) 0.000(4) O3B 0.027(3) 0.076(5) 0.074(4) -0.023(3) -0.003(2) -0.002(3) O4A 0.038(3) 0.034(4) 0.111(5) 0.013(3) 0.020(3) 0.013(3) O4B 0.076(4) 0.043(4) 0.037(3) -0.011(2) 0.013(2) -0.017(3) N1A 0.021(2) 0.022(3) 0.023(2) -0.004(2) -0.0029(19) 0.002(2) N1B 0.017(2) 0.023(3) 0.026(3) -0.002(2) -0.0045(19) 0.001(2) N2A 0.019(2) 0.024(3) 0.019(2) 0.001(2) -0.0031(18) 0.000(2) N2B 0.028(3) 0.022(3) 0.021(2) -0.002(2) -0.006(2) 0.002(2) C1A 0.022(3) 0.023(4) 0.027(3) 0.002(3) -0.005(2) -0.002(3) C1B 0.022(3) 0.019(4) 0.021(3) -0.003(2) -0.006(2) 0.000(3) C2A 0.024(3) 0.019(4) 0.025(3) -0.002(3) 0.000(2) 0.001(3) C2B 0.030(3) 0.028(4) 0.018(3) -0.002(3) -0.001(2) -0.003(3) C3A 0.025(3) 0.013(4) 0.033(3) 0.004(3) -0.009(2) -0.003(3) C3B 0.025(3) 0.012(4) 0.019(3) -0.006(2) -0.005(2) 0.000(3) C4A 0.024(3) 0.017(4) 0.032(3) 0.004(3) -0.005(2) -0.002(3) C4B 0.022(3) 0.035(4) 0.019(3) -0.001(3) -0.002(2) 0.007(3) C5A 0.023(3) 0.030(4) 0.021(3) 0.002(3) -0.004(2) 0.004(3) C5B 0.031(3) 0.036(5) 0.024(3) 0.003(3) -0.002(3) 0.003(3) C6A 0.019(3) 0.028(4) 0.026(3) 0.001(3) 0.003(2) -0.005(3) C6B 0.018(3) 0.028(4) 0.029(3) 0.003(3) -0.001(2) -0.002(3) C7A 0.024(3) 0.033(4) 0.028(3) -0.004(3) 0.000(2) 0.001(3) C7B 0.024(3) 0.032(4) 0.019(3) 0.004(3) -0.005(2) -0.007(3) C8A 0.024(3) 0.014(4) 0.028(3) 0.002(2) -0.011(2) 0.005(3) C8B 0.027(3) 0.015(4) 0.022(3) -0.005(2) -0.005(2) 0.000(3) C9A 0.026(3) 0.019(4) 0.028(3) 0.001(3) 0.001(2) -0.002(3) C9B 0.017(3) 0.025(4) 0.029(3) -0.004(3) -0.001(2) 0.000(3) C10A 0.023(3) 0.027(4) 0.020(3) 0.000(3) 0.001(2) 0.003(3) C10B 0.024(3) 0.022(4) 0.025(3) 0.002(3) 0.000(2) -0.005(3) C11A 0.022(3) 0.021(4) 0.024(3) -0.005(3) -0.004(2) 0.001(3) C11B 0.025(3) 0.024(4) 0.020(3) -0.001(3) -0.006(2) -0.001(3) C12A 0.026(3) 0.021(4) 0.022(3) -0.002(3) -0.007(2) 0.004(3) C12B 0.022(3) 0.022(4) 0.021(3) 0.001(3) -0.003(2) -0.001(3) C13A 0.025(3) 0.019(4) 0.031(3) -0.004(3) -0.013(2) 0.001(3) C13B 0.028(3) 0.014(4) 0.021(3) -0.004(2) -0.005(2) -0.004(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N2A 2.142(5) . yes Ag1 N1A 2.144(5) . yes Ag1 Ag1 3.2214(10) 3_565 yes Ag2 N2B 2.114(5) . yes Ag2 N1B 2.122(5) . yes Cl1A O3A 1.367(7) . ? Cl1A O1A 1.370(7) . ? Cl1A O2A 1.418(4) . ? Cl1A O4A 1.419(5) . ? Cl2B O3B 1.415(5) . ? Cl2B O4B 1.431(5) . ? Cl2B O2B 1.432(5) . ? Cl2B O1B 1.434(4) . ? N1A C5A 1.340(7) . ? N1A C1A 1.340(7) . ? N1B C10B 1.335(7) . ? N1B C6B 1.342(7) . ? N2A C10A 1.340(7) . ? N2A C6A 1.348(7) . ? N2B C5B 1.336(7) . ? N2B C1B 1.351(7) . ? C1A C2A 1.375(8) . ? C1B C2B 1.367(8) . ? C2A C3A 1.384(8) . ? C2B C3B 1.374(8) . ? C3A C4A 1.380(8) . ? C3A C13A 1.508(7) 4_666 ? C3B C4B 1.389(8) . ? C3B C13B 1.506(7) 4_666 ? C4A C5A 1.382(8) . ? C4B C5B 1.373(8) . ? C6A C7A 1.376(8) . ? C6B C7B 1.385(8) . ? C7A C8A 1.384(8) . ? C7B C8B 1.382(8) . ? C8A C9A 1.383(8) . ? C8A C11A 1.506(8) . ? C8B C9B 1.396(8) . ? C8B C11B 1.506(8) . ? C9A C10A 1.381(8) . ? C9B C10B 1.368(8) . ? C11A C12A 1.532(7) . ? C11B C12B 1.536(7) . ? C12A C13A 1.527(8) . ? C12B C13B 1.528(7) . ? C13A C3A 1.508(7) 4_565 ? C13B C3B 1.506(7) 4_565 ? 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 _geom_angle_publ_flag N2A Ag1 N1A 171.12(18) . . yes N2A Ag1 Ag1 93.48(12) . 3_565 ? N1A Ag1 Ag1 94.37(13) . 3_565 ? N2B Ag2 N1B 176.91(18) . . yes O3A Cl1A O1A 111.7(7) . . ? O3A Cl1A O2A 111.8(4) . . ? O1A Cl1A O2A 107.3(4) . . ? O3A Cl1A O4A 107.3(4) . . ? O1A Cl1A O4A 108.0(6) . . ? O2A Cl1A O4A 110.7(3) . . ? O3B Cl2B O4B 109.9(3) . . ? O3B Cl2B O2B 110.0(4) . . ? O4B Cl2B O2B 109.9(3) . . ? O3B Cl2B O1B 109.1(3) . . ? O4B Cl2B O1B 109.5(3) . . ? O2B Cl2B O1B 108.4(3) . . ? C5A N1A C1A 117.2(5) . . ? C5A N1A Ag1 121.0(4) . . ? C1A N1A Ag1 121.2(4) . . ? C10B N1B C6B 117.8(5) . . ? C10B N1B Ag2 118.9(4) . . ? C6B N1B Ag2 123.2(4) . . ? C10A N2A C6A 116.7(5) . . ? C10A N2A Ag1 122.9(4) . . ? C6A N2A Ag1 120.3(4) . . ? C5B N2B C1B 117.5(5) . . ? C5B N2B Ag2 122.1(4) . . ? C1B N2B Ag2 120.3(4) . . ? N1A C1A C2A 122.5(5) . . ? N2B C1B C2B 122.0(5) . . ? C1A C2A C3A 120.7(5) . . ? C1B C2B C3B 121.1(6) . . ? C4A C3A C2A 116.4(5) . . ? C4A C3A C13A 122.4(5) . 4_666 ? C2A C3A C13A 121.0(5) . 4_666 ? C2B C3B C4B 116.6(5) . . ? C2B C3B C13B 122.2(5) . 4_666 ? C4B C3B C13B 121.1(5) . 4_666 ? C3A C4A C5A 120.2(5) . . ? C5B C4B C3B 120.0(5) . . ? N1A C5A C4A 122.8(5) . . ? N2B C5B C4B 122.8(6) . . ? N2A C6A C7A 122.6(5) . . ? N1B C6B C7B 122.4(5) . . ? C6A C7A C8A 120.7(5) . . ? C8B C7B C6B 119.8(5) . . ? C9A C8A C7A 116.6(5) . . ? C9A C8A C11A 121.8(5) . . ? C7A C8A C11A 121.6(5) . . ? C7B C8B C9B 117.1(5) . . ? C7B C8B C11B 122.7(5) . . ? C9B C8B C11B 120.1(5) . . ? C10A C9A C8A 119.9(5) . . ? C10B C9B C8B 119.8(5) . . ? N2A C10A C9A 123.4(5) . . ? N1B C10B C9B 122.9(5) . . ? C8A C11A C12A 113.1(5) . . ? C8B C11B C12B 111.7(5) . . ? C13A C12A C11A 111.4(5) . . ? C13B C12B C11B 112.0(5) . . ? C3A C13A C12A 111.7(5) 4_565 . ? C3B C13B C12B 111.8(5) 4_565 . ? _diffrn_measured_fraction_theta_max 0.908 _diffrn_reflns_theta_full 24.49 _diffrn_measured_fraction_theta_full 0.908 _refine_diff_density_max 0.836 _refine_diff_density_min -0.868 _refine_diff_density_rms 0.112 #===End data_wang02 _database_code_CSD 154894 _audit_creation_method SHELXL-97 _chemical_name_systematic ; poly[silver(I)-m-1,3-bis(4-pyridyl)propane] hexafluorophosphate ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C13 H14 Ag N2 P F6' _chemical_formula_sum 'C13 H14 Ag F6 N2 P' _chemical_formula_weight 451.10 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' 'P' 'P' 0.1023 0.0942 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c 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' _cell_length_a 11.0925(2) _cell_length_b 8.4883(2) _cell_length_c 17.6297(4) _cell_angle_alpha 90.00 _cell_angle_beta 99.0826(6) _cell_angle_gamma 90.00 _cell_volume 1639.12(8) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 5194 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 25.0 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.828 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 888 _exptl_absorpt_coefficient_mu 1.385 _exptl_absorpt_correction_type Empirical _exptl_absorpt_correction_T_min 0.783 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details ; DIFABS, Walker, N. and Stuart, D. Acta Crystallogr.,Sect A 1983, 39, 158 ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% <1% _diffrn_reflns_number 7556 _diffrn_reflns_av_R_equivalents 0.0274 _diffrn_reflns_av_sigmaI/netI 0.0276 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.86 _diffrn_reflns_theta_max 24.99 _reflns_number_total 2631 _reflns_number_gt 2351 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+10.4171P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2631 _refine_ls_number_parameters 208 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0571 _refine_ls_R_factor_gt 0.0504 _refine_ls_wR_factor_ref 0.1359 _refine_ls_wR_factor_gt 0.1295 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_restrained_S_all 1.025 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 0.54526(4) 0.36264(5) 0.05441(3) 0.0457(2) Uani 1 1 d . . . N1 N 0.6783(5) 0.4923(6) 0.1287(3) 0.0378(12) Uani 1 1 d . . . N2 N 0.4098(4) 0.2096(6) -0.0043(3) 0.0366(11) Uani 1 1 d . . . C1 C 0.6620(6) 0.5120(8) 0.2021(4) 0.0477(16) Uani 1 1 d . . . H1A H 0.5874 0.4784 0.2168 0.057 Uiso 1 1 calc R . . C2 C 0.7495(6) 0.5793(8) 0.2569(4) 0.0450(15) Uani 1 1 d . . . H2A H 0.7340 0.5924 0.3080 0.054 Uiso 1 1 calc R . . C3 C 0.8605(6) 0.6280(6) 0.2373(3) 0.0343(13) Uani 1 1 d . . . C4 C 0.8770(5) 0.6079(6) 0.1616(3) 0.0327(12) Uani 1 1 d . . . H4A H 0.9509 0.6407 0.1457 0.039 Uiso 1 1 calc R . . C5 C 0.7856(6) 0.5401(6) 0.1093(3) 0.0362(13) Uani 1 1 d . . . H5A H 0.7988 0.5267 0.0578 0.043 Uiso 1 1 calc R . . C6 C 0.9605(6) 0.6944(7) 0.2966(3) 0.0390(14) Uani 1 1 d . . . H6A H 0.9236 0.7562 0.3347 0.047 Uiso 1 1 calc R . . H6B H 1.0119 0.7664 0.2712 0.047 Uiso 1 1 calc R . . C7 C 1.0409(5) 0.5633(6) 0.3383(3) 0.0305(12) Uani 1 1 d . . . H7A H 0.9911 0.4961 0.3673 0.037 Uiso 1 1 calc R . . H7B H 1.0731 0.4964 0.3001 0.037 Uiso 1 1 calc R . . C8 C 1.1475(6) 0.6346(7) 0.3937(4) 0.0401(15) Uani 1 1 d . . . H8A H 1.1900 0.7126 0.3656 0.048 Uiso 1 1 calc R . . H8B H 1.1146 0.6912 0.4351 0.048 Uiso 1 1 calc R . . C9 C 1.2391(5) 0.5129(7) 0.4296(3) 0.0368(14) Uani 1 1 d . . . C10 C 0.4201(6) 0.1402(7) -0.0709(4) 0.0395(14) Uani 1 1 d . . . H10A H 0.4872 0.1675 -0.0957 0.047 Uiso 1 1 calc R . . C11 C 1.3372(6) 0.4698(7) 0.3948(4) 0.0406(14) Uani 1 1 d . . . H11A H 1.3477 0.5158 0.3471 0.049 Uiso 1 1 calc R . . C12 C 1.2287(6) 0.4387(8) 0.4978(4) 0.0452(16) Uani 1 1 d . . . H12A H 1.1627 0.4650 0.5238 0.054 Uiso 1 1 calc R . . C13 C 0.3128(7) 0.1732(8) 0.0290(4) 0.0481(17) Uani 1 1 d . . . H13A H 0.3015 0.2254 0.0751 0.058 Uiso 1 1 calc R . . P1 P 0.73497(16) 0.3818(2) -0.13891(10) 0.0418(4) Uani 1 1 d . . . F1 F 0.6505(7) 0.5286(9) -0.1571(6) 0.175(4) Uani 1 1 d . . . F2 F 0.6301(5) 0.2816(10) -0.1831(4) 0.133(3) Uani 1 1 d . . . F3 F 0.8388(5) 0.4903(7) -0.0929(3) 0.0911(17) Uani 1 1 d . . . F4 F 0.8209(9) 0.2399(8) -0.1150(5) 0.155(3) Uani 1 1 d . . . F5 F 0.7917(6) 0.3908(14) -0.2102(4) 0.182(5) Uani 1 1 d . . . F6 F 0.6804(7) 0.3720(12) -0.0634(4) 0.160(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0389(4) 0.0384(3) 0.0519(3) 0.0068(2) -0.0169(2) -0.00931(19) N1 0.034(3) 0.030(2) 0.044(3) 0.006(2) -0.009(2) -0.002(2) N2 0.029(3) 0.039(3) 0.037(3) 0.009(2) -0.008(2) -0.006(2) C1 0.039(4) 0.059(4) 0.043(4) 0.004(3) 0.001(3) -0.007(3) C2 0.041(4) 0.058(4) 0.035(3) -0.001(3) 0.003(3) 0.002(3) C3 0.034(3) 0.025(3) 0.040(3) 0.001(2) -0.007(3) 0.004(2) C4 0.027(3) 0.028(3) 0.042(3) 0.000(2) 0.001(2) 0.000(2) C5 0.040(4) 0.028(3) 0.037(3) 0.003(2) -0.004(3) 0.001(2) C6 0.040(4) 0.031(3) 0.041(3) -0.004(2) -0.010(3) 0.004(2) C7 0.029(3) 0.026(3) 0.035(3) 0.000(2) -0.001(2) -0.001(2) C8 0.040(4) 0.030(3) 0.044(3) -0.009(2) -0.012(3) 0.006(2) C9 0.036(4) 0.033(3) 0.036(3) -0.009(2) -0.011(3) 0.002(2) C10 0.027(3) 0.042(3) 0.049(4) 0.008(3) 0.006(3) 0.000(2) C11 0.036(4) 0.038(3) 0.046(3) 0.002(3) 0.001(3) 0.000(3) C12 0.039(4) 0.053(4) 0.043(3) -0.007(3) 0.004(3) 0.018(3) C13 0.056(5) 0.050(4) 0.036(3) 0.004(3) -0.002(3) -0.017(3) P1 0.0363(10) 0.0487(10) 0.0429(9) -0.0036(7) 0.0138(7) -0.0047(7) F1 0.126(6) 0.098(5) 0.266(11) -0.053(6) -0.080(7) 0.046(5) F2 0.071(4) 0.178(7) 0.159(6) -0.123(6) 0.045(4) -0.059(4) F3 0.057(3) 0.109(4) 0.104(4) -0.022(3) 0.007(3) -0.028(3) F4 0.194(8) 0.074(4) 0.184(8) 0.001(5) -0.012(6) 0.041(5) F5 0.090(5) 0.405(16) 0.060(4) -0.011(6) 0.041(4) -0.079(7) F6 0.118(6) 0.275(11) 0.106(5) -0.071(6) 0.078(5) -0.109(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N1 2.120(5) . yes Ag1 N2 2.127(5) . yes Ag1 Ag1 3.0852(9) 3_665 yes N1 C1 1.346(8) . ? N1 C5 1.351(8) . ? N2 C10 1.335(8) . ? N2 C13 1.341(8) . ? C1 C2 1.379(9) . ? C2 C3 1.393(9) . ? C3 C4 1.386(8) . ? C3 C6 1.508(8) . ? C4 C5 1.383(8) . ? C6 C7 1.538(7) . ? C7 C8 1.535(7) . ? C8 C9 1.515(8) . ? C9 C12 1.378(9) . ? C9 C11 1.380(9) . ? C10 C11 1.381(9) 4_465 ? C11 C10 1.381(9) 4_666 ? C12 C13 1.383(9) 4_666 ? C13 C12 1.383(9) 4_465 ? P1 F5 1.493(6) . ? P1 F2 1.548(5) . ? P1 F6 1.550(6) . ? P1 F4 1.552(7) . ? P1 F1 1.561(7) . ? P1 F3 1.592(5) . ? 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 _geom_angle_publ_flag N1 Ag1 N2 170.72(18) . . yes N1 Ag1 Ag1 96.79(13) . 3_665 ? N2 Ag1 Ag1 91.34(13) . 3_665 ? C1 N1 C5 117.6(5) . . ? C1 N1 Ag1 118.2(4) . . ? C5 N1 Ag1 123.7(4) . . ? C10 N2 C13 118.0(5) . . ? C10 N2 Ag1 123.1(4) . . ? C13 N2 Ag1 118.8(4) . . ? N1 C1 C2 122.5(6) . . ? C1 C2 C3 120.1(6) . . ? C4 C3 C2 117.2(5) . . ? C4 C3 C6 121.3(6) . . ? C2 C3 C6 121.5(6) . . ? C5 C4 C3 119.9(6) . . ? N1 C5 C4 122.6(6) . . ? C3 C6 C7 111.6(5) . . ? C8 C7 C6 110.5(4) . . ? C9 C8 C7 113.3(4) . . ? C12 C9 C11 116.5(5) . . ? C12 C9 C8 122.2(6) . . ? C11 C9 C8 121.3(6) . . ? N2 C10 C11 122.7(6) . 4_465 ? C9 C11 C10 120.1(6) . 4_666 ? C9 C12 C13 121.2(6) . 4_666 ? N2 C13 C12 121.4(6) . 4_465 ? F5 P1 F2 89.3(4) . . ? F5 P1 F6 178.1(5) . . ? F2 P1 F6 92.2(4) . . ? F5 P1 F4 86.9(6) . . ? F2 P1 F4 95.2(5) . . ? F6 P1 F4 91.8(5) . . ? F5 P1 F1 96.1(7) . . ? F2 P1 F1 87.5(4) . . ? F6 P1 F1 85.2(6) . . ? F4 P1 F1 176.0(5) . . ? F5 P1 F3 91.8(4) . . ? F2 P1 F3 177.6(4) . . ? F6 P1 F3 86.7(3) . . ? F4 P1 F3 87.0(4) . . ? F1 P1 F3 90.3(4) . . ? _diffrn_measured_fraction_theta_max 0.915 _diffrn_reflns_theta_full 24.99 _diffrn_measured_fraction_theta_full 0.915 _refine_diff_density_max 1.404 _refine_diff_density_min -1.202 _refine_diff_density_rms 0.118