Supplementay Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2003 data_global _publ_contact_author_email NEIL.CHAMPNESS@NOTTINGHAM.AC.UK _publ_contact_author_name 'Dr Neil R. Champness' _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_address ; School of Chemistry University of Nottingham University Park Nottingham NG7 2RD UNITED KINGDOM ; _publ_section_title ; Structural influence of cis and trans coordination modes of multi-modal ligands upon coordination polymer dimensionality ; loop_ _publ_author_name 'Neil R. Champness' 'Alexander J. Blake' 'Neil S. Oxtoby' 'Claire Wilson' data_AGNODP _database_code_CSD 215497 _chemical_name_common 'Silver (i) nitrate 3,6-Di-2-pyrazyl-1,2,4,5-tetrazine' _audit_creation_method SHELXL-97 _chemical_name_systematic ; Silver (I) nitrate 3,6-Di-2-pyrazyl-1,2,4,5-tetrazine ; _chemical_melting_point ? _chemical_formula_moiety 'C10 H6 N8 2(Ag N O3)' _chemical_formula_sum 'C10 H6 Ag2 N10 O6' _chemical_formula_weight 577.99 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' 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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c 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' _cell_length_a 11.289(2) _cell_length_b 9.072(2) _cell_length_c 15.302(3) _cell_angle_alpha 90.00 _cell_angle_beta 102.371(3) _cell_angle_gamma 90.00 _cell_volume 1530.7(8) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 2944 _cell_measurement_theta_min 2.91 _cell_measurement_theta_max 28.41 _exptl_crystal_description block _exptl_crystal_colour pink _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.508 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1112 _exptl_absorpt_coefficient_mu 2.621 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.916 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_process_details 'Bruker SADABS v2.03 (2001)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX CCD area detector' _diffrn_measurement_method omega _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 13465 _diffrn_reflns_av_R_equivalents 0.031 _diffrn_reflns_av_sigmaI/netI 0.028 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.91 _diffrn_reflns_theta_max 28.41 _reflns_number_total 1917 _reflns_number_gt 1675 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART v5.625 (2001)' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT v6.02a (2001)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL; PLATON (Spek, 2001)' _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 w=1/[\s^2^(Fo^2^)+(0.036P)^2^+13.845P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary 'difference Fourier synthesis' _atom_sites_solution_hydrogens 'geometrically placed' _refine_ls_hydrogen_treatment 'riding model' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1808 _refine_ls_number_parameters 127 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0478 _refine_ls_R_factor_gt 0.0439 _refine_ls_wR_factor_ref 0.0985 _refine_ls_wR_factor_gt 0.0966 _refine_ls_goodness_of_fit_ref 1.213 _refine_ls_restrained_S_all 1.213 _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 0.76886(3) 0.14011(4) 0.63061(3) 0.02476(14) Uani 1 1 d . . . N1 N 0.3998(4) -0.1814(5) 0.6006(3) 0.0228(8) Uani 1 1 d . . . C2 C 0.5000(4) -0.2248(5) 0.5744(3) 0.0196(9) Uani 1 1 d . . . C3 C 0.5993(5) -0.1318(5) 0.5805(3) 0.0235(10) Uani 1 1 d . . . H3A H 0.6701 -0.1669 0.5631 0.028 Uiso 1 1 calc R . . N4 N 0.5967(4) 0.0061(5) 0.6106(3) 0.0231(9) Uani 1 1 d . . . C5 C 0.4950(4) 0.0509(5) 0.6344(3) 0.0221(10) Uani 1 1 d . . . H5A H 0.4896 0.1493 0.6546 0.027 Uiso 1 1 calc R . . C6 C 0.3979(5) -0.0432(6) 0.6303(3) 0.0248(10) Uani 1 1 d . . . H6A H 0.3278 -0.0088 0.6490 0.030 Uiso 1 1 calc R . . C7 C 0.5008(4) -0.3743(5) 0.5356(3) 0.0201(9) Uani 1 1 d . . . N8 N 0.4073(4) -0.4619(5) 0.5385(3) 0.0227(8) Uani 1 1 d . . . N9 N 0.4055(4) -0.5933(5) 0.5016(3) 0.0232(9) Uani 1 1 d . . . N10 N 0.8629(4) -0.0772(5) 0.7793(3) 0.0247(9) Uani 1 1 d . . . O11 O 0.8549(4) 0.0592(4) 0.7801(3) 0.0385(10) Uani 1 1 d . . . O12 O 0.8548(4) -0.1456(5) 0.7085(3) 0.0390(10) Uani 1 1 d . . . O13 O 0.8775(4) -0.1454(4) 0.8523(3) 0.0301(8) 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 0.0231(2) 0.0213(2) 0.0319(2) -0.00005(16) 0.01017(15) -0.00601(14) N1 0.026(2) 0.0177(19) 0.026(2) -0.0002(16) 0.0068(17) -0.0037(16) C2 0.022(2) 0.020(2) 0.017(2) -0.0005(18) 0.0044(17) -0.0015(18) C3 0.027(2) 0.020(2) 0.025(2) -0.0021(19) 0.010(2) -0.0037(19) N4 0.027(2) 0.021(2) 0.023(2) -0.0030(16) 0.0095(17) -0.0032(17) C5 0.024(2) 0.017(2) 0.027(2) -0.0023(18) 0.0090(19) -0.0018(18) C6 0.026(2) 0.022(2) 0.030(3) -0.001(2) 0.014(2) -0.0020(19) C7 0.022(2) 0.018(2) 0.019(2) -0.0007(18) 0.0029(17) -0.0032(18) N8 0.024(2) 0.022(2) 0.024(2) -0.0052(16) 0.0087(16) -0.0045(16) N9 0.023(2) 0.023(2) 0.026(2) -0.0077(17) 0.0101(17) -0.0073(16) N10 0.0193(19) 0.026(2) 0.029(2) 0.0004(18) 0.0060(16) 0.0006(16) O11 0.060(3) 0.0202(19) 0.032(2) 0.0032(16) 0.0029(19) 0.0017(18) O12 0.037(2) 0.037(2) 0.040(2) -0.0101(19) 0.0037(18) 0.0038(18) O13 0.032(2) 0.0260(19) 0.034(2) 0.0075(16) 0.0111(16) 0.0023(15) _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 2.304(4) 3 y Ag1 N4 2.257(4) . y Ag1 N8 2.496(4) 3 y Ag1 O11 2.401(4) . y N1 C6 1.336(6) . ? N1 C2 1.338(6) . ? N1 Ag1 2.304(4) 3_445 ? C2 C3 1.390(7) . ? C2 C7 1.480(6) . ? C3 N4 1.336(6) . ? N4 C5 1.340(6) . ? C5 C6 1.381(7) . ? C7 N8 1.329(6) . ? C7 N9 1.337(6) 5_646 ? N8 N9 1.317(6) . ? N8 Ag1 2.496(4) 3_445 ? N9 C7 1.337(6) 5_646 ? N10 O12 1.235(6) . ? N10 O11 1.241(6) . ? N10 O13 1.256(6) . ? 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 N4 Ag1 N1 157.21(16) . 3 y N4 Ag1 O11 97.22(15) . . y N1 Ag1 O11 105.02(15) 3 . y N4 Ag1 N8 110.42(14) . 3 y N1 Ag1 N8 69.01(14) 3 3 y O11 Ag1 N8 104.50(15) . 3 y C6 N1 C2 117.0(4) . . ? C6 N1 Ag1 122.3(3) . 3_445 ? C2 N1 Ag1 118.2(3) . 3_445 ? N1 C2 C3 121.5(4) . . ? N1 C2 C7 117.9(4) . . ? C3 C2 C7 120.6(4) . . ? N4 C3 C2 121.0(5) . . ? C3 N4 C5 117.4(4) . . ? C3 N4 Ag1 118.0(3) . . ? C5 N4 Ag1 124.2(3) . . ? N4 C5 C6 121.2(4) . . ? N1 C6 C5 121.7(5) . . ? N8 C7 N9 126.0(4) . 5_646 ? N8 C7 C2 117.5(4) . . ? N9 C7 C2 116.4(4) 5_646 . ? N9 N8 C7 117.8(4) . . ? N9 N8 Ag1 128.6(3) . 3_445 ? C7 N8 Ag1 113.2(3) . 3_445 ? N8 N9 C7 116.1(4) . 5_646 ? O12 N10 O11 121.2(5) . . ? O12 N10 O13 120.2(4) . . ? O11 N10 O13 118.6(4) . . ? N10 O11 Ag1 108.1(3) . . ? _diffrn_measured_fraction_theta_max 0.938 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 1.79 _refine_diff_density_min -1.09 _refine_diff_density_rms 0.15 #===END data_NO3DPP _database_code_CSD 215498 _chemical_name_common '3,6-Di-pyrazin-2-yl-pyridazine silver(i) nitrate' _audit_creation_method SHELXL-97 _chemical_name_systematic ; 3,6-Di-pyrazin-2-yl-pyridazine silver(I) nitrate ; _chemical_melting_point ? _chemical_formula_moiety 'C12 H8 N6 Ag2, 2(N O3)' _chemical_formula_sum 'C12 H8 Ag2 N8 O6' _chemical_formula_weight 576.00 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' 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 C2/c 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' _cell_length_a 10.804(3) _cell_length_b 9.887(3) _cell_length_c 14.460(5) _cell_angle_alpha 90.00 _cell_angle_beta 94.03(2) _cell_angle_gamma 90.00 _cell_volume 1540.8(8) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 4490 _cell_measurement_theta_min 2.71 _cell_measurement_theta_max 29.45 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.02 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.474 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1104 _exptl_absorpt_coefficient_mu 2.600 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.974 _exptl_absorpt_correction_T_max 0.987 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.6900 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'Daresbury SRS station 9.8' _diffrn_radiation_monochromator 'silicon 111' _diffrn_measurement_device_type 'Bruker SMART 1K CCD diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_detector_area_resol_mean 8.192 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% 15 _diffrn_reflns_number 3341 _diffrn_reflns_av_R_equivalents 0.036 _diffrn_reflns_av_sigmaI/netI 0.057 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 2.74 _diffrn_reflns_theta_max 29.46 _reflns_number_total 1809 _reflns_number_gt 1668 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART version 5.054 (Bruker, 1998)' _computing_cell_refinement 'Bruker SAINT version 6.02a (Bruker, 2000)' _computing_data_reduction 'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'SHELXL-97; PLATON (Spek, 2002)' _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^)+(0.135P)^2^+1.689P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary 'difference Fourier' _atom_sites_solution_hydrogens 'geometrically placed' _refine_ls_hydrogen_treatment 'riding model' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1809 _refine_ls_number_parameters 127 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0604 _refine_ls_R_factor_gt 0.0581 _refine_ls_wR_factor_ref 0.181 _refine_ls_wR_factor_gt 0.174 _refine_ls_goodness_of_fit_ref 1.12 _refine_ls_restrained_S_all 1.12 _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 0.09640(3) 0.56220(3) 0.39051(2) 0.0206(2) Uani 1 1 d . . . N1 N -0.2600(3) 0.8853(4) 0.4125(3) 0.0183(7) Uani 1 1 d . . . C2 C -0.1528(4) 0.8968(4) 0.4644(3) 0.0182(7) Uani 1 1 d . . . H2A H -0.1419 0.9709 0.5060 0.022 Uiso 1 1 calc R . . C3 C -0.0571(4) 0.8038(4) 0.4592(3) 0.0186(8) Uani 1 1 d . . . H3A H 0.0167 0.8142 0.4983 0.022 Uiso 1 1 calc R . . N4 N -0.0674(3) 0.6997(3) 0.4001(3) 0.0187(7) Uani 1 1 d . . . C5 C -0.1747(4) 0.6859(4) 0.3471(3) 0.0175(7) Uani 1 1 d . . . H5A H -0.1851 0.6125 0.3050 0.021 Uiso 1 1 calc R . . C6 C -0.2704(4) 0.7798(4) 0.3542(3) 0.0168(7) Uani 1 1 d . . . C7 C -0.3908(3) 0.7655(4) 0.2985(3) 0.0158(7) Uani 1 1 d . . . C8 C -0.4428(4) 0.6394(4) 0.2748(3) 0.0195(8) Uani 1 1 d . . . H8A H -0.4014 0.5575 0.2919 0.023 Uiso 1 1 calc R . . N9 N -0.4452(3) 0.8830(3) 0.2748(2) 0.0166(7) Uani 1 1 d . . . N2 N 0.2768(3) 0.8173(3) 0.3952(3) 0.0184(7) Uani 1 1 d . . . O1 O 0.3575(3) 0.8987(4) 0.4265(2) 0.0273(7) Uani 1 1 d . . . O2 O 0.1786(3) 0.8584(4) 0.3535(3) 0.0301(8) Uani 1 1 d . . . O3 O 0.2952(3) 0.6913(3) 0.4043(3) 0.0251(7) 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 0.0141(3) 0.0134(3) 0.0334(4) -0.00542(9) -0.0042(2) 0.00561(7) N1 0.0140(15) 0.0130(16) 0.0274(17) 0.0004(13) -0.0018(13) 0.0027(12) C2 0.0156(16) 0.0136(17) 0.0252(19) -0.0012(15) -0.0011(15) -0.0002(14) C3 0.0149(16) 0.0146(17) 0.0258(19) -0.0010(14) -0.0029(15) 0.0009(13) N4 0.0116(14) 0.0139(14) 0.0301(19) -0.0008(13) -0.0029(13) 0.0025(11) C5 0.0156(17) 0.0155(17) 0.0214(18) -0.0034(13) 0.0014(15) -0.0005(13) C6 0.0132(16) 0.0133(16) 0.0234(19) 0.0014(14) -0.0016(14) 0.0002(13) C7 0.0121(15) 0.0145(16) 0.0206(17) -0.0006(13) -0.0004(13) -0.0004(12) C8 0.016(2) 0.0137(18) 0.027(2) 0.0012(15) -0.0057(17) -0.0015(13) N9 0.0129(15) 0.0124(16) 0.0235(16) -0.0011(12) -0.0051(13) -0.0001(11) N2 0.0201(16) 0.0170(16) 0.0183(16) -0.0009(12) 0.0032(13) 0.0001(12) O1 0.0278(16) 0.0212(15) 0.0324(18) 0.0008(14) -0.0017(14) -0.0100(13) O2 0.0236(16) 0.0264(18) 0.0389(18) 0.0026(14) -0.0075(14) 0.0068(13) O3 0.0230(16) 0.0133(14) 0.039(2) 0.0000(12) 0.0007(14) 0.0029(11) _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 2.344(3) 3_545 y Ag1 N4 2.243(3) . y Ag1 N9 2.456(3) 3_545 y Ag1 O3 2.494(3) . y N1 C2 1.340(5) . ? N1 C6 1.341(5) . ? C2 C3 1.390(6) . ? C3 N4 1.338(5) . ? N4 C5 1.351(5) . ? C5 C6 1.399(5) . ? C6 C7 1.489(5) . ? C7 N9 1.335(5) . ? C7 C8 1.400(5) . ? C8 C8 1.385(7) 2_455 ? N9 N9 1.341(6) 2_455 ? N2 O1 1.248(5) . ? N2 O2 1.252(5) . ? N2 O3 1.267(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 N4 Ag1 N1 163.93(14) . 3_545 y N4 Ag1 N9 111.82(12) . 3_545 y N1 Ag1 N9 69.01(11) 3_545 3_545 y N4 Ag1 O3 111.31(12) . . y N1 Ag1 O3 79.23(11) 3_545 . y N9 Ag1 O3 122.61(12) 3_545 . y C2 N1 C6 116.7(3) . . ? C2 N1 Ag1 123.4(3) . 3_455 ? C6 N1 Ag1 118.0(3) . 3_455 ? N1 C2 C3 122.0(4) . . ? N4 C3 C2 121.0(4) . . ? C3 N4 C5 118.0(3) . . ? C3 N4 Ag1 118.4(3) . . ? C5 N4 Ag1 123.6(3) . . ? N4 C5 C6 120.1(4) . . ? N1 C6 C5 122.2(4) . . ? N1 C6 C7 116.5(3) . . ? C5 C6 C7 121.3(4) . . ? N9 C7 C8 123.4(3) . . ? N9 C7 C6 114.1(3) . . ? C8 C7 C6 122.5(3) . . ? C8 C8 C7 117.0(2) 2_455 . ? C7 N9 N9 119.5(2) . 2_455 ? C7 N9 Ag1 113.4(2) . 3_455 ? N9 N9 Ag1 118.5(2) 2_455 3_455 ? O1 N2 O2 120.8(4) . . ? O1 N2 O3 119.8(4) . . ? O2 N2 O3 119.4(4) . . ? N2 O3 Ag1 111.5(3) . . ? _diffrn_measured_fraction_theta_max 0.772 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.844 _refine_diff_density_max 2.32 _refine_diff_density_min -1.50 _refine_diff_density_rms 0.37 #===END