Electronic Supplementary Material for CrystEngComm This journal is (c) The Royal Society of Chemistry 2006 data_global #==================================================================== _journal_coden_Cambridge 1350 # 1. SUBMISSION DETAILS # Name and address of author for correspondence _publ_contact_author 'Xiao-Ming Chen' _publ_contact_author_address ; Chen, Xiao-Ming School of Chemistry and Chemical Engineering Sun Yat-Sen University Guangzhou, 510275 P. R. China ; _publ_contact_author_email cxm@mail.sysu.edu.cn _publ_requested_journal CrystEngCommun _publ_requested_coeditor_name ? _publ_contact_letter ; Dear Sir or Madam: Please consider this CIF as a supplmentary data for a paper submitted to CrystEngCommun. Thanks. Xiao-Ming Chen ; #================================================================= # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ; Solvent-induced supramolecular isomerism in silver(I) 2-methylimidazolate ; loop_ _publ_author_name _publ_author_address 'Huang, Xiao-Chun' ; Department of Chemistry Shantou University Shantou, Guangdong 515063 P. R. China ; 'Li, Dan' ; Department of Chemistry Shantou University Shantou, Guangdong 515063 P. R. China ; 'Chen, Xiao-Ming' ; School of Chemistry and Chemical Engineering Sun Yat-Sen University Guangzhou 510275 P. R. China ; #====================================== data_compound_1a _database_code_depnum_ccdc_archive 'CCDC 298841' _audit_creation_method shelxl-97 _chemical_name_systematic ; ? ; _chemical_name_common 'silver(I) 2-methylimidazolate' _chemical_melting_point ? _chemical_formula_moiety Ag4(C4N2H5)4(C6H6) _chemical_formula_sum 'C22 H26 Ag4 N8' _chemical_formula_weight 833.99 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' ag ag -0.8971 1.1015 'international tables vol c tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_h-m Pnna loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z' '-x+1/2, y+1/2, -z+1/2' 'x, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z' 'x-1/2, -y-1/2, z-1/2' '-x, y-1/2, z-1/2' _cell_length_a 19.6228(8) _cell_length_b 10.4307(4) _cell_length_c 12.7867(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2617.18(18) _cell_formula_units_z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.31 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.117 _exptl_crystal_density_method 'not measured' _exptl_crystal_f_000 1608 _exptl_absorpt_coefficient_mu 2.975 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_t_min 0.4590 _exptl_absorpt_correction_t_max 0.5234 _exptl_absorpt_process_details 'SADABS (Bruker, 2002)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 'Bruker Apex CCD' _diffrn_measurement_method '\w scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16419 _diffrn_reflns_av_r_equivalents 0.0213 _diffrn_reflns_av_sigmai/neti 0.0175 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.52 _diffrn_reflns_theta_max 28.29 _reflns_number_total 3213 _reflns_number_gt 3008 _reflns_threshold_expression >2sigma(i) _computing_data_collection 'SMART, 1998.' _computing_cell_refinement 'SAINT-PLUS, Ver. 6.0, 1997' _computing_data_reduction 'SAINT-PLUS, Ver. 6.0, 1997' _computing_structure_solution 'shelxs-97 (sheldrick, 1990)' _computing_structure_refinement 'shelxl-97 (sheldrick, 1997)' _computing_molecular_graphics 'XP, Ver. 6.10, Bruker AXS Inc., 2000.' _computing_publication_material 'SHELXTL-Bruker AXS Inc., 1998.' _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^)+(0.0377p)^2^+1.9157p] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3213 _refine_ls_number_parameters 155 _refine_ls_number_restraints 12 _refine_ls_r_factor_all 0.0274 _refine_ls_r_factor_gt 0.0249 _refine_ls_wr_factor_ref 0.0656 _refine_ls_wr_factor_gt 0.0642 _refine_ls_goodness_of_fit_ref 1.048 _refine_ls_restrained_s_all 1.048 _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 0.666340(14) -0.2500 -0.2500 0.02451(8) uani 1 2 d s . . ag2 ag 0.535213(10) -0.14245(2) -0.673022(15) 0.02681(7) uani 1 1 d . . . ag3 ag 0.2500 0.0000 -0.82958(2) 0.02510(8) uani 1 2 d s . . n1 n 0.65927(11) -0.2219(2) -0.41080(17) 0.0250(5) uani 1 1 d . . . n2 n 0.60954(11) -0.1920(2) -0.56543(18) 0.0301(5) uani 1 1 d . . . n3 n 0.45772(11) -0.0856(2) -0.77320(17) 0.0253(4) uani 1 1 d . . . n4 n 0.35339(11) -0.0399(2) -0.82979(16) 0.0239(4) uani 1 1 d . . . c1 c 0.60075(13) -0.1977(3) -0.4618(2) 0.0259(5) uani 1 1 d . . . c2 c 0.67773(15) -0.2146(3) -0.5817(2) 0.0365(7) uani 1 1 d . . . h2 h 0.6998 -0.2172 -0.6478 0.044 uiso 1 1 calc r . . c3 c 0.70814(14) -0.2326(3) -0.4874(2) 0.0309(6) uani 1 1 d . . . h3 h 0.7551 -0.2496 -0.4763 0.037 uiso 1 1 calc r . . c4 c 0.53315(14) -0.1845(3) -0.4101(2) 0.0349(6) uani 1 1 d . . . h4a h 0.5387 -0.1913 -0.3342 0.052 uiso 1 1 calc r . . h4b h 0.5028 -0.2527 -0.4347 0.052 uiso 1 1 calc r . . h4c h 0.5134 -0.1009 -0.4275 0.052 uiso 1 1 calc r . . c5 c 0.39134(12) -0.0797(2) -0.74923(19) 0.0242(5) uani 1 1 d . . . c6 c 0.39879(13) -0.0183(3) -0.9106(2) 0.0278(5) uani 1 1 d . . . h6 h 0.3874 0.0115 -0.9786 0.033 uiso 1 1 calc r . . c7 c 0.46232(13) -0.0468(3) -0.8759(2) 0.0277(6) uani 1 1 d . . . h7 h 0.5031 -0.0411 -0.9158 0.033 uiso 1 1 calc r . . c8 c 0.36284(15) -0.1153(3) -0.6449(2) 0.0333(6) uani 1 1 d . . . h8a h 0.3133 -0.1030 -0.6453 0.050 uiso 1 1 calc r . . h8b h 0.3832 -0.0609 -0.5908 0.050 uiso 1 1 calc r . . h8c h 0.3732 -0.2054 -0.6301 0.050 uiso 1 1 calc r . . c9 c 0.85640(18) -0.37776(15) -0.7194(2) 0.0647(12) uani 1 1 d d . . h9 h 0.8567 -0.4651 -0.6985 0.078 uiso 1 1 calc r . . c10 c 0.85634(14) -0.2812(3) -0.64443(11) 0.0599(11) uani 1 1 d d . . h10 h 0.8565 -0.3028 -0.5722 0.072 uiso 1 1 calc r . . c11 c 0.85600(18) -0.1538(2) -0.67473(19) 0.0611(11) uani 1 1 d d . . h11 h 0.8555 -0.0879 -0.6234 0.073 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 0.02747(14) 0.02758(15) 0.01847(13) -0.00139(10) 0.000 0.000 ag2 0.02666(12) 0.03172(13) 0.02206(11) -0.00032(8) -0.00486(7) 0.00111(8) ag3 0.02086(14) 0.02504(15) 0.02939(15) 0.000 0.000 0.00021(10) n1 0.0260(10) 0.0291(12) 0.0201(10) -0.0027(9) -0.0030(8) -0.0006(9) n2 0.0285(11) 0.0395(14) 0.0225(11) -0.0008(10) -0.0034(8) -0.0006(10) n3 0.0251(10) 0.0264(11) 0.0243(11) 0.0010(9) -0.0008(8) 0.0019(9) n4 0.0221(10) 0.0242(11) 0.0253(11) 0.0004(9) 0.0014(8) 0.0007(9) c1 0.0278(13) 0.0255(13) 0.0242(12) -0.0023(11) -0.0050(9) 0.0003(11) c2 0.0295(13) 0.058(2) 0.0222(13) 0.0000(13) 0.0007(10) -0.0015(13) c3 0.0239(12) 0.0444(17) 0.0243(13) -0.0022(12) -0.0005(10) -0.0011(12) c4 0.0308(14) 0.0432(18) 0.0307(14) -0.0018(13) 0.0011(11) 0.0086(12) c5 0.0265(12) 0.0222(12) 0.0239(12) -0.0007(10) 0.0022(10) -0.0037(10) c6 0.0301(13) 0.0316(14) 0.0217(12) 0.0019(11) 0.0007(10) 0.0041(11) c7 0.0271(13) 0.0339(15) 0.0222(12) 0.0029(11) 0.0049(9) 0.0017(11) c8 0.0343(15) 0.0369(16) 0.0286(13) 0.0052(13) 0.0068(11) -0.0012(12) c9 0.059(2) 0.077(3) 0.058(2) 0.014(2) 0.012(2) 0.028(2) c10 0.051(2) 0.092(3) 0.0369(18) 0.011(2) 0.0071(16) 0.021(2) c11 0.051(2) 0.086(3) 0.047(2) -0.003(2) -0.0007(16) -0.010(2) _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 2.082(2) 4_544 ? ag1 n1 2.082(2) . ? ag1 ag3 3.24506(18) 5_654 ? ag1 ag3 3.24506(18) 7_656 ? ag2 n2 2.071(2) . ? ag2 n3 2.075(2) . ? ag2 ag2 2.9848(4) 4_543 ? ag3 n4 2.071(2) 2 ? ag3 n4 2.071(2) . ? ag3 ag1 3.24506(18) 5_654 ? ag3 ag1 3.24506(18) 6_554 ? n1 c1 1.344(3) . ? n1 c3 1.375(3) . ? n2 c1 1.338(3) . ? n2 c2 1.374(4) . ? n3 c5 1.340(3) . ? n3 c7 1.377(3) . ? n4 c5 1.337(3) . ? n4 c6 1.383(3) . ? c1 c4 1.488(4) . ? c2 c3 1.358(4) . ? c5 c8 1.493(4) . ? c6 c7 1.356(4) . ? c9 c10 1.391(2) . ? c9 c11 1.393(2) 4_543 ? c10 c11 1.385(2) . ? c11 c9 1.393(2) 4_543 ? 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 n1 172.35(12) 4_544 . ? n1 ag1 ag3 80.63(6) 4_544 5_654 ? n1 ag1 ag3 103.32(6) . 5_654 ? n1 ag1 ag3 103.32(6) 4_544 7_656 ? n1 ag1 ag3 80.63(6) . 7_656 ? ag3 ag1 ag3 119.219(9) 5_654 7_656 ? n2 ag2 n3 176.22(9) . . ? n2 ag2 ag2 104.51(7) . 4_543 ? n3 ag2 ag2 78.92(6) . 4_543 ? n4 ag3 n4 179.85(11) 2 . ? n4 ag3 ag1 109.53(6) 2 5_654 ? n4 ag3 ag1 70.52(6) . 5_654 ? n4 ag3 ag1 70.52(6) 2 6_554 ? n4 ag3 ag1 109.53(6) . 6_554 ? ag1 ag3 ag1 143.451(9) 5_654 6_554 ? c1 n1 c3 105.4(2) . . ? c1 n1 ag1 124.21(18) . . ? c3 n1 ag1 130.22(18) . . ? c1 n2 c2 105.6(2) . . ? c1 n2 ag2 125.34(18) . . ? c2 n2 ag2 128.89(19) . . ? c5 n3 c7 105.6(2) . . ? c5 n3 ag2 125.77(18) . . ? c7 n3 ag2 128.65(17) . . ? c5 n4 c6 105.5(2) . . ? c5 n4 ag3 127.37(17) . . ? c6 n4 ag3 126.82(17) . . ? n2 c1 n1 112.2(2) . . ? n2 c1 c4 123.4(2) . . ? n1 c1 c4 124.3(2) . . ? c3 c2 n2 108.5(2) . . ? c2 c3 n1 108.4(2) . . ? n4 c5 n3 112.3(2) . . ? n4 c5 c8 123.8(2) . . ? n3 c5 c8 123.9(2) . . ? c7 c6 n4 108.2(2) . . ? c6 c7 n3 108.4(2) . . ? c10 c9 c11 119.96(12) . 4_543 ? c11 c10 c9 120.15(12) . . ? c10 c11 c9 119.89(12) . 4_543 ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 28.29 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 0.606 _refine_diff_density_min -0.345 _refine_diff_density_rms 0.097 #===============================END data_compound_1b _database_code_depnum_ccdc_archive 'CCDC 298842' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'Ag4 (C4N2H5)4 (C8H10)' _chemical_formula_sum 'C24 H30 Ag4 N8' _chemical_formula_weight 862.04 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' 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 12.6836(16) _cell_length_b 19.726(2) _cell_length_c 11.1137(13) _cell_angle_alpha 90.00 _cell_angle_beta 101.835(3) _cell_angle_gamma 90.00 _cell_volume 2721.6(6) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.104 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1672 _exptl_absorpt_coefficient_mu 2.865 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.4803 _exptl_absorpt_correction_T_max 0.5981 _exptl_absorpt_process_details 'SADABS (Bruker, 2002)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 'Bruker Apex CCD' _diffrn_measurement_method '\w scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20366 _diffrn_reflns_av_R_equivalents 0.0307 _diffrn_reflns_av_sigmaI/netI 0.0358 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 1.64 _diffrn_reflns_theta_max 28.28 _reflns_number_total 6344 _reflns_number_gt 5588 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART, 1998.' _computing_cell_refinement 'SAINT-PLUS, Ver. 6.0, 1997' _computing_data_reduction 'SAINT-PLUS, Ver. 6.0, 1997' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP, Ver. 6.10, Bruker AXS Inc., 2000.' _computing_publication_material 'SHELXTL-Bruker AXS Inc., 1998.' _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^)+(0.0552P)^2^+7.1509P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6344 _refine_ls_number_parameters 391 _refine_ls_number_restraints 38 _refine_ls_R_factor_all 0.0507 _refine_ls_R_factor_gt 0.0423 _refine_ls_wR_factor_ref 0.1094 _refine_ls_wR_factor_gt 0.1048 _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_restrained_S_all 1.047 _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 -0.65442(3) -0.047602(19) 1.35770(3) 0.02746(11) Uani 1 1 d . . . Ag2 Ag -0.24512(3) -0.167053(19) 1.23485(3) 0.02873(11) Uani 1 1 d . . . Ag3 Ag 0.15996(3) -0.029882(19) 1.14110(3) 0.02676(11) Uani 1 1 d . . . Ag4 Ag 0.23582(4) 0.26511(2) 1.01413(4) 0.03772(13) Uani 1 1 d . . . N1 N -0.5529(3) -0.1189(2) 1.3053(4) 0.0275(9) Uani 1 1 d . . . N2 N -0.4043(3) -0.1637(2) 1.2597(4) 0.0263(9) Uani 1 1 d . . . N3 N -0.0854(3) -0.1587(2) 1.2150(4) 0.0292(9) Uani 1 1 d . . . N4 N 0.0625(3) -0.1082(2) 1.1768(4) 0.0287(9) Uani 1 1 d . . . N5 N 0.2409(3) 0.0554(2) 1.0956(4) 0.0280(9) Uani 1 1 d . . . N6 N 0.2689(4) 0.1640(2) 1.0609(4) 0.0357(10) Uani 1 1 d . . . N7 N 0.2109(4) 0.3670(2) 0.9642(4) 0.0319(10) Uani 1 1 d . . . N8 N 0.2555(3) 0.4708(2) 0.9153(4) 0.0286(9) Uani 1 1 d . . . C1 C -0.4562(4) -0.1065(2) 1.2794(4) 0.0265(10) Uani 1 1 d . . . C2 C -0.5635(4) -0.1887(3) 1.3020(5) 0.0328(11) Uani 1 1 d . . . H2 H -0.6241 -0.2135 1.3163 0.039 Uiso 1 1 calc R . . C3 C -0.4730(4) -0.2159(3) 1.2751(5) 0.0323(11) Uani 1 1 d . . . H3 H -0.4591 -0.2629 1.2680 0.039 Uiso 1 1 calc R . . C4 C -0.4088(5) -0.0374(3) 1.2736(5) 0.0345(12) Uani 1 1 d . . . H4A H -0.4598 -0.0032 1.2905 0.052 Uiso 1 1 calc R . . H4B H -0.3941 -0.0299 1.1914 0.052 Uiso 1 1 calc R . . H4C H -0.3415 -0.0340 1.3350 0.052 Uiso 1 1 calc R . . C5 C -0.0367(4) -0.0998(3) 1.2015(5) 0.0312(11) Uani 1 1 d . . . C6 C -0.0132(4) -0.2082(3) 1.1963(5) 0.0363(12) Uani 1 1 d . . . H6 H -0.0245 -0.2557 1.1995 0.044 Uiso 1 1 calc R . . C7 C 0.0763(4) -0.1778(3) 1.1725(5) 0.0339(12) Uani 1 1 d . . . H7 H 0.1379 -0.2004 1.1557 0.041 Uiso 1 1 calc R . . C8 C -0.0860(4) -0.0319(3) 1.2112(5) 0.0340(12) Uani 1 1 d . . . H8A H -0.1577 -0.0376 1.2299 0.051 Uiso 1 1 calc R . . H8B H -0.0923 -0.0076 1.1332 0.051 Uiso 1 1 calc R . . H8C H -0.0405 -0.0058 1.2771 0.051 Uiso 1 1 calc R . . C9 C 0.2027(4) 0.1181(3) 1.0948(4) 0.0289(11) Uani 1 1 d . . . C10 C 0.3378(5) 0.0606(3) 1.0594(5) 0.0390(13) Uani 1 1 d . . . H10 H 0.3845 0.0241 1.0507 0.047 Uiso 1 1 calc R . . C11 C 0.3553(5) 0.1273(3) 1.0381(5) 0.0368(13) Uani 1 1 d . . . H11 H 0.4164 0.1454 1.0121 0.044 Uiso 1 1 calc R . . C12 C 0.0978(4) 0.1356(3) 1.1287(5) 0.0357(12) Uani 1 1 d . . . H12A H 0.0635 0.0942 1.1508 0.053 Uiso 1 1 calc R . . H12B H 0.0504 0.1574 1.0587 0.053 Uiso 1 1 calc R . . H12C H 0.1107 0.1668 1.1990 0.053 Uiso 1 1 calc R . . C13 C 0.2826(4) 0.4046(2) 0.9219(4) 0.0263(10) Uani 1 1 d . . . C14 C 0.1602(4) 0.4746(3) 0.9556(5) 0.0354(12) Uani 1 1 d . . . H14 H 0.1199 0.5146 0.9615 0.042 Uiso 1 1 calc R . . C15 C 0.1337(4) 0.4105(3) 0.9855(5) 0.0362(12) Uani 1 1 d . . . H15 H 0.0716 0.3984 1.0162 0.043 Uiso 1 1 calc R . . C16 C 0.3828(4) 0.3778(3) 0.8882(5) 0.0367(12) Uani 1 1 d . . . H16A H 0.3861 0.3285 0.8998 0.055 Uiso 1 1 calc R . . H16B H 0.4458 0.3988 0.9407 0.055 Uiso 1 1 calc R . . H16C H 0.3822 0.3885 0.8020 0.055 Uiso 1 1 calc R . . C17 C -0.7864(7) -0.3450(4) 1.1084(7) 0.037(2) Uani 0.50 1 d PD A 1 C18 C -0.8541(8) -0.3495(5) 1.1935(10) 0.111(12) Uani 0.50 1 d PD A 1 H18 H -0.9299 -0.3452 1.1664 0.134 Uiso 0.50 1 calc PR A 1 C19 C -0.8107(6) -0.3600(5) 1.3167(8) 0.032(2) Uani 0.50 1 d PD A 1 H19 H -0.8569 -0.3626 1.3739 0.038 Uiso 0.50 1 calc PR A 1 C20 C -0.6994(7) -0.3670(5) 1.3579(7) 0.039(3) Uani 0.50 1 d PD A 1 C21 C -0.6329(7) -0.3622(7) 1.2749(9) 0.051(4) Uani 0.50 1 d PD A 1 H21 H -0.5571 -0.3659 1.3023 0.061 Uiso 0.50 1 calc PR A 1 C22 C -0.6766(8) -0.3518(9) 1.1509(10) 0.053(5) Uani 0.50 1 d PD A 1 H22 H -0.6299 -0.3493 1.0941 0.063 Uiso 0.50 1 calc PR A 1 C23 C -0.8348(11) -0.3321(7) 0.9744(10) 0.053(4) Uani 0.50 1 d PD A 1 H23A H -0.7773 -0.3302 0.9276 0.080 Uiso 0.50 1 calc PR A 1 H23B H -0.8738 -0.2890 0.9661 0.080 Uiso 0.50 1 calc PR A 1 H23C H -0.8847 -0.3689 0.9426 0.080 Uiso 0.50 1 calc PR A 1 C24 C -0.6419(14) -0.3769(7) 1.4889(11) 0.052(4) Uani 0.50 1 d PD A 1 H24A H -0.5641 -0.3793 1.4928 0.078 Uiso 0.50 1 calc PR A 1 H24B H -0.6663 -0.4191 1.5207 0.078 Uiso 0.50 1 calc PR A 1 H24C H -0.6577 -0.3387 1.5388 0.078 Uiso 0.50 1 calc PR A 1 C17' C -0.7493(9) -0.3658(5) 1.2460(8) 0.059(4) Uani 0.50 1 d PD B 2 C18' C -0.8514(7) -0.3563(5) 1.1739(10) 0.033(3) Uani 0.50 1 d PD B 2 H18' H -0.9136 -0.3641 1.2072 0.040 Uiso 0.50 1 calc PR B 2 C19' C -0.8617(8) -0.3353(6) 1.0517(11) 0.078(6) Uani 0.50 1 d PD B 2 H19' H -0.9312 -0.3289 1.0016 0.093 Uiso 0.50 1 calc PR B 2 C20' C -0.7709(9) -0.3237(6) 1.0036(9) 0.052(3) Uani 0.50 1 d PD B 2 H20' H -0.7781 -0.3094 0.9207 0.063 Uiso 0.50 1 calc PR B 2 C21' C -0.6689(7) -0.3331(7) 1.0773(11) 0.054(4) Uani 0.50 1 d PD B 2 H21' H -0.6064 -0.3247 1.0450 0.065 Uiso 0.50 1 calc PR B 2 C22' C -0.6589(8) -0.3548(10) 1.1983(13) 0.096(10) Uani 0.50 1 d PD B 2 H22' H -0.5894 -0.3619 1.2481 0.115 Uiso 0.50 1 calc PR B 2 C23' C -0.751(2) -0.3873(9) 1.3745(11) 0.123(9) Uiso 0.50 1 d PD B 2 H23F H -0.7142 -0.4300 1.3882 0.148 Uiso 0.25 1 d PR B 2 H23G H -0.8246 -0.3952 1.3787 0.148 Uiso 0.25 1 d PR B 2 H23D H -0.7466 -0.4358 1.3781 0.148 Uiso 0.25 1 d PR B 2 H23E H -0.8189 -0.3744 1.3925 0.148 Uiso 0.25 1 d PR B 2 C24' C -0.668(3) -0.3592(19) 1.480(3) 0.043(9) Uiso 0.25 1 d PD B 2 H24D H -0.6764 -0.3760 1.5582 0.064 Uiso 0.25 1 d PR B 2 H24E H -0.5994 -0.3728 1.4644 0.064 Uiso 0.25 1 d PR B 2 H24F H -0.6727 -0.3106 1.4790 0.064 Uiso 0.25 1 d PR B 2 C25' C -0.707(3) -0.3417(15) 1.481(2) 0.062(9) Uiso 0.25 1 d PD B 2 H25A H -0.7143 -0.3623 1.5575 0.093 Uiso 0.25 1 d PR B 2 H25B H -0.6322 -0.3344 1.4816 0.093 Uiso 0.25 1 d PR B 2 H25C H -0.7444 -0.2990 1.4719 0.093 Uiso 0.25 1 d PR B 2 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 0.0318(2) 0.02419(19) 0.0262(2) -0.00314(14) 0.00545(15) 0.00489(15) Ag2 0.0278(2) 0.0270(2) 0.0319(2) -0.00089(15) 0.00755(16) -0.00129(15) Ag3 0.0302(2) 0.02404(19) 0.0264(2) 0.00066(14) 0.00671(15) -0.00338(15) Ag4 0.0520(3) 0.0283(2) 0.0303(2) 0.00737(16) 0.00245(18) -0.01257(18) N1 0.032(2) 0.024(2) 0.026(2) -0.0017(16) 0.0052(17) 0.0037(17) N2 0.029(2) 0.0214(19) 0.028(2) 0.0019(16) 0.0044(17) 0.0009(16) N3 0.031(2) 0.024(2) 0.033(2) -0.0015(17) 0.0059(18) -0.0022(17) N4 0.031(2) 0.023(2) 0.032(2) -0.0019(17) 0.0055(18) -0.0002(17) N5 0.032(2) 0.029(2) 0.023(2) 0.0018(17) 0.0057(17) -0.0013(18) N6 0.048(3) 0.030(2) 0.028(2) 0.0069(18) 0.006(2) -0.012(2) N7 0.038(2) 0.024(2) 0.031(2) 0.0042(17) 0.0023(19) -0.0081(19) N8 0.034(2) 0.026(2) 0.027(2) 0.0041(17) 0.0067(18) -0.0028(18) C1 0.031(3) 0.023(2) 0.023(2) 0.0004(18) 0.001(2) 0.003(2) C2 0.036(3) 0.025(2) 0.039(3) -0.003(2) 0.011(2) -0.003(2) C3 0.034(3) 0.026(2) 0.039(3) 0.001(2) 0.010(2) 0.002(2) C4 0.043(3) 0.027(3) 0.035(3) -0.001(2) 0.010(2) -0.001(2) C5 0.034(3) 0.032(3) 0.026(3) 0.003(2) 0.003(2) -0.001(2) C6 0.040(3) 0.027(3) 0.043(3) -0.001(2) 0.010(2) 0.002(2) C7 0.035(3) 0.029(3) 0.040(3) -0.003(2) 0.012(2) 0.000(2) C8 0.033(3) 0.033(3) 0.037(3) 0.000(2) 0.009(2) 0.002(2) C9 0.038(3) 0.028(3) 0.020(2) -0.0003(19) 0.004(2) -0.007(2) C10 0.039(3) 0.049(3) 0.031(3) -0.002(2) 0.014(2) -0.006(3) C11 0.041(3) 0.043(3) 0.027(3) 0.004(2) 0.011(2) -0.013(3) C12 0.042(3) 0.028(3) 0.037(3) 0.003(2) 0.009(2) 0.003(2) C13 0.031(3) 0.030(3) 0.018(2) 0.0013(18) 0.0037(19) -0.005(2) C14 0.029(3) 0.038(3) 0.040(3) 0.003(2) 0.007(2) 0.003(2) C15 0.028(3) 0.046(3) 0.032(3) 0.011(2) 0.002(2) -0.005(2) C16 0.040(3) 0.031(3) 0.040(3) 0.001(2) 0.010(2) 0.005(2) C17 0.042(7) 0.027(5) 0.044(7) -0.005(5) 0.016(5) -0.003(5) C18 0.17(3) 0.060(16) 0.15(2) 0.001(16) 0.12(2) 0.028(16) C19 0.027(5) 0.033(5) 0.036(6) -0.002(5) 0.008(5) -0.002(4) C20 0.046(7) 0.033(6) 0.036(6) -0.006(5) 0.003(5) -0.005(5) C21 0.047(8) 0.021(6) 0.089(12) -0.012(8) 0.027(8) -0.011(6) C22 0.038(9) 0.046(11) 0.084(12) 0.000(9) 0.035(8) 0.006(8) C23 0.023(7) 0.071(10) 0.062(9) 0.001(8) -0.002(6) -0.011(7) C24 0.053(10) 0.037(8) 0.059(10) -0.001(7) -0.004(7) -0.004(8) C17' 0.105(14) 0.023(6) 0.048(8) -0.002(5) 0.014(9) -0.017(7) C18' 0.020(6) 0.030(7) 0.048(8) 0.003(6) 0.001(5) -0.007(5) C19' 0.061(11) 0.049(9) 0.133(18) 0.008(10) 0.043(12) -0.002(8) C20' 0.049(9) 0.055(9) 0.058(9) 0.000(7) 0.021(7) -0.007(7) C21' 0.033(7) 0.071(10) 0.057(9) -0.012(8) 0.007(6) -0.003(6) C22' 0.084(18) 0.034(13) 0.18(3) -0.014(18) 0.051(19) -0.027(12) _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 2.070(4) . ? Ag1 N8 2.075(4) 4_466 ? Ag1 Ag3 3.0224(6) 1_455 ? Ag2 N3 2.089(4) . ? Ag2 N2 2.094(4) . ? Ag2 Ag4 3.0744(6) 2_547 ? Ag3 N4 2.067(4) . ? Ag3 N5 2.086(4) . ? Ag3 Ag1 3.0224(6) 1_655 ? Ag4 N6 2.082(4) . ? Ag4 N7 2.091(4) . ? Ag4 Ag2 3.0744(6) 2_557 ? N1 C1 1.339(6) . ? N1 C2 1.383(6) . ? N2 C1 1.347(6) . ? N2 C3 1.381(6) . ? N3 C5 1.340(6) . ? N3 C6 1.382(7) . ? N4 C5 1.351(6) . ? N4 C7 1.387(6) . ? N5 C9 1.329(7) . ? N5 C10 1.373(7) . ? N6 C9 1.341(6) . ? N6 C11 1.380(7) . ? N7 C13 1.331(6) . ? N7 C15 1.360(7) . ? N8 C13 1.350(6) . ? N8 C14 1.375(7) . ? N8 Ag1 2.075(4) 4_665 ? C1 C4 1.495(7) . ? C2 C3 1.355(7) . ? C5 C8 1.492(7) . ? C6 C7 1.357(7) . ? C9 C12 1.496(7) . ? C10 C11 1.364(8) . ? C13 C16 1.493(7) . ? C14 C15 1.367(8) . ? C17 C22 1.382(8) . ? C17 C18 1.405(8) . ? C17 C23 1.512(9) . ? C18 C19 1.383(8) . ? C19 C20 1.399(8) . ? C20 C21 1.375(8) . ? C20 C24 1.502(9) . ? C21 C22 1.391(8) . ? C17' C22' 1.375(8) . ? C17' C18' 1.389(8) . ? C17' C23' 1.493(10) . ? C18' C19' 1.401(8) . ? C19' C20' 1.384(8) . ? C20' C21' 1.394(8) . ? C21' C22' 1.392(8) . ? C23' C25' 1.501(10) . ? C23' C24' 1.505(10) . ? C24' C25' 0.61(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 _geom_angle_publ_flag N1 Ag1 N8 175.02(17) . 4_466 ? N1 Ag1 Ag3 106.41(12) . 1_455 ? N8 Ag1 Ag3 76.89(12) 4_466 1_455 ? N3 Ag2 N2 173.52(16) . . ? N3 Ag2 Ag4 105.82(12) . 2_547 ? N2 Ag2 Ag4 75.69(11) . 2_547 ? N4 Ag3 N5 172.97(17) . . ? N4 Ag3 Ag1 99.18(12) . 1_655 ? N5 Ag3 Ag1 86.83(12) . 1_655 ? N6 Ag4 N7 176.79(18) . . ? N6 Ag4 Ag2 102.82(12) . 2_557 ? N7 Ag4 Ag2 78.37(12) . 2_557 ? C1 N1 C2 105.4(4) . . ? C1 N1 Ag1 125.9(3) . . ? C2 N1 Ag1 128.4(3) . . ? C1 N2 C3 105.2(4) . . ? C1 N2 Ag2 124.3(3) . . ? C3 N2 Ag2 130.0(3) . . ? C5 N3 C6 105.1(4) . . ? C5 N3 Ag2 124.1(3) . . ? C6 N3 Ag2 130.3(3) . . ? C5 N4 C7 105.0(4) . . ? C5 N4 Ag3 124.4(3) . . ? C7 N4 Ag3 130.4(3) . . ? C9 N5 C10 106.0(4) . . ? C9 N5 Ag3 123.7(3) . . ? C10 N5 Ag3 130.3(4) . . ? C9 N6 C11 105.3(4) . . ? C9 N6 Ag4 127.7(4) . . ? C11 N6 Ag4 125.7(3) . . ? C13 N7 C15 106.1(4) . . ? C13 N7 Ag4 123.5(4) . . ? C15 N7 Ag4 129.5(3) . . ? C13 N8 C14 105.4(4) . . ? C13 N8 Ag1 125.0(3) . 4_665 ? C14 N8 Ag1 129.6(4) . 4_665 ? N1 C1 N2 112.4(4) . . ? N1 C1 C4 124.8(4) . . ? N2 C1 C4 122.8(4) . . ? C3 C2 N1 108.5(5) . . ? C2 C3 N2 108.5(5) . . ? N3 C5 N4 112.7(4) . . ? N3 C5 C8 124.1(5) . . ? N4 C5 C8 123.2(5) . . ? C7 C6 N3 109.0(5) . . ? C6 C7 N4 108.2(5) . . ? N5 C9 N6 112.5(5) . . ? N5 C9 C12 123.8(4) . . ? N6 C9 C12 123.8(5) . . ? C11 C10 N5 108.1(5) . . ? C10 C11 N6 108.1(5) . . ? N7 C13 N8 112.0(4) . . ? N7 C13 C16 124.7(5) . . ? N8 C13 C16 123.3(4) . . ? C15 C14 N8 107.8(5) . . ? N7 C15 C14 108.7(5) . . ? C22 C17 C18 118.5(6) . . ? C22 C17 C23 122.0(9) . . ? C18 C17 C23 119.5(10) . . ? C19 C18 C17 120.1(7) . . ? C18 C19 C20 120.6(6) . . ? C21 C20 C19 119.4(6) . . ? C21 C20 C24 114.6(10) . . ? C19 C20 C24 125.9(10) . . ? C20 C21 C22 120.0(7) . . ? C17 C22 C21 121.4(7) . . ? C22' C17' C18' 120.6(7) . . ? C22' C17' C23' 126.1(13) . . ? C18' C17' C23' 113.3(13) . . ? C17' C18' C19' 119.3(6) . . ? C20' C19' C18' 120.2(7) . . ? C19' C20' C21' 119.8(7) . . ? C22' C21' C20' 119.9(7) . . ? C17' C22' C21' 120.2(7) . . ? C17' C23' C25' 120.7(17) . . ? C17' C23' C24' 120(2) . . ? C25' C23' C24' 23.2(17) . . ? C25' C24' C23' 78.0(16) . . ? C24' C25' C23' 78.7(16) . . ? _diffrn_measured_fraction_theta_max 0.940 _diffrn_reflns_theta_full 28.28 _diffrn_measured_fraction_theta_full 0.940 _refine_diff_density_max 1.658 _refine_diff_density_min -0.570 _refine_diff_density_rms 0.138 #===============================END data_compound_1c _database_code_depnum_ccdc_archive 'CCDC 298843' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C4 H5 Ag1 N2' _chemical_formula_weight 188.97 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' 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 7.8906(7) _cell_length_b 5.9706(5) _cell_length_c 10.8708(9) _cell_angle_alpha 90.00 _cell_angle_beta 92.4520(10) _cell_angle_gamma 90.00 _cell_volume 511.67(8) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.453 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 360 _exptl_absorpt_coefficient_mu 3.790 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.5178 _exptl_absorpt_correction_T_max 0.7031 _exptl_absorpt_process_details 'SADABS (Bruker, 2002)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'Bruker Apex CCD' _diffrn_measurement_method '\w scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5607 _diffrn_reflns_av_R_equivalents 0.0138 _diffrn_reflns_av_sigmaI/netI 0.0115 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 3.13 _diffrn_reflns_theta_max 27.98 _reflns_number_total 1197 _reflns_number_gt 1032 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART, 1998.' _computing_cell_refinement 'SAINT-PLUS, Ver. 6.0, 1997' _computing_data_reduction 'SAINT-PLUS, Ver. 6.0, 1997' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP, Ver. 6.10, Bruker AXS Inc., 2000.' _computing_publication_material 'SHELXTL-Bruker AXS Inc., 1998.' _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^)+(0.0146P)^2^+1.2400P] 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 constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0072(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 1197 _refine_ls_number_parameters 68 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0316 _refine_ls_R_factor_gt 0.0260 _refine_ls_wR_factor_ref 0.0533 _refine_ls_wR_factor_gt 0.0506 _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_restrained_S_all 1.047 _refine_ls_shift/su_max 0.000 _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 0.5000 0.0000 1.0000 0.03617(14) Uani 1 2 d S . . Ag2 Ag 0.5000 0.5000 0.5000 0.03908(14) Uani 1 2 d S . . N1 N 0.4681(3) 0.0824(4) 0.8158(2) 0.0277(5) Uani 1 1 d . . . N2 N 0.4725(3) 0.2586(4) 0.6359(2) 0.0290(5) Uani 1 1 d . . . C2 C 0.3824(4) -0.0462(5) 0.7280(3) 0.0310(7) Uani 1 1 d . . . H2A H 0.3313 -0.1838 0.7418 0.037 Uiso 1 1 calc R . . C4 C 0.6193(5) 0.4476(6) 0.8144(3) 0.0396(8) Uani 1 1 d . . . H4A H 0.6382 0.4158 0.9004 0.059 Uiso 1 1 calc R . . H4B H 0.5577 0.5856 0.8047 0.059 Uiso 1 1 calc R . . H4C H 0.7264 0.4608 0.7763 0.059 Uiso 1 1 calc R . . C3 C 0.3850(4) 0.0598(6) 0.6197(3) 0.0320(7) Uani 1 1 d . . . H3A H 0.3360 0.0080 0.5458 0.038 Uiso 1 1 calc R . . C1 C 0.5201(3) 0.2639(5) 0.7553(2) 0.0245(6) 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 0.0547(3) 0.0366(2) 0.01724(18) 0.01168(13) 0.00224(14) 0.00379(16) Ag2 0.0570(3) 0.0392(2) 0.02141(19) 0.01570(14) 0.00660(15) 0.00509(16) N1 0.0333(13) 0.0301(13) 0.0198(11) 0.0088(10) 0.0034(10) -0.0004(11) N2 0.0377(14) 0.0315(13) 0.0179(11) 0.0076(10) 0.0036(10) 0.0025(11) C2 0.0333(16) 0.0282(15) 0.0317(16) 0.0030(13) 0.0040(12) -0.0039(13) C4 0.048(2) 0.0345(18) 0.0358(18) 0.0023(14) -0.0044(15) -0.0054(15) C3 0.0360(17) 0.0386(17) 0.0212(14) -0.0014(13) -0.0030(12) 0.0004(14) C1 0.0249(14) 0.0281(15) 0.0204(13) 0.0052(11) 0.0010(10) 0.0009(12) _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 2.067(2) . ? Ag1 N1 2.067(2) 3_657 ? Ag2 N2 2.082(2) 3_666 ? Ag2 N2 2.082(2) . ? N1 C1 1.341(4) . ? N1 C2 1.379(4) . ? N2 C1 1.336(3) . ? N2 C3 1.381(4) . ? C2 C3 1.337(4) . ? C4 C1 1.478(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 _geom_angle_publ_flag N1 Ag1 N1 180.000(1) . 3_657 ? N2 Ag2 N2 180.0 3_666 . ? C1 N1 C2 105.2(2) . . ? C1 N1 Ag1 129.8(2) . . ? C2 N1 Ag1 125.0(2) . . ? C1 N2 C3 105.2(2) . . ? C1 N2 Ag2 129.8(2) . . ? C3 N2 Ag2 124.9(2) . . ? C3 C2 N1 108.7(3) . . ? C2 C3 N2 108.7(3) . . ? N2 C1 N1 112.2(3) . . ? N2 C1 C4 124.1(3) . . ? N1 C1 C4 123.7(3) . . ? _diffrn_measured_fraction_theta_max 0.975 _diffrn_reflns_theta_full 27.98 _diffrn_measured_fraction_theta_full 0.975 _refine_diff_density_max 0.415 _refine_diff_density_min -0.397 _refine_diff_density_rms 0.070 #End of Crystallographic Information File