Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 186 loop_ _publ_author_name 'Lin, Ivan J. B.' 'Lee, Kwang-Ming' 'Wang, Harrison M.J.' _publ_contact_author 'Prof Ivan J. B. Lin' _publ_contact_author_address ; Department of Chemistry, Fu-Jen Catholic University, Hsinchuang, Taipei 242 Taiwan ; _publ_contact_author_email 'chem1001@fujens.fju.edu.tw' _publ_contact_author_fax '886-2-29023209' _publ_contact_author_phone '886-2-29031111 ext 3570' _publ_requested_journal 'J. Chem. Soc., Dalton Transactions' _publ_section_title ; Structural diversity of N-hetrocyclic carbene complexes of Silver(I) ; data_1 _database_code_CSD 180229 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C10 H16 Ag2 Cl2 N4' _chemical_formula_weight 478.91 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' '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 C2/m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 15.568(6) _cell_length_b 6.376(2) _cell_length_c 8.206(2) _cell_angle_alpha 90.00 _cell_angle_beta 111.45(4) _cell_angle_gamma 90.00 _cell_volume 758.1(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 20 _cell_measurement_theta_min 10.35 _cell_measurement_theta_max 12.61 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.098 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 464 _exptl_absorpt_coefficient_mu 2.923 _exptl_absorpt_correction_type 'empirical' _exptl_absorpt_correction_T_min 0.8557 _exptl_absorpt_correction_T_max 0.9456 _exptl_absorpt_process_details ? _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 P4' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 1690 _diffrn_reflns_av_R_equivalents 0.0484 _diffrn_reflns_av_sigmaI/netI 0.0457 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 1 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 2.67 _diffrn_reflns_theta_max 24.98 _reflns_number_total 721 _reflns_number_gt 665 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _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^)+(0.1100P)^2^+0.7000P] 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 SHELXL _refine_ls_extinction_coef 0.009(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 721 _refine_ls_number_parameters 58 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0725 _refine_ls_R_factor_gt 0.0710 _refine_ls_wR_factor_ref 0.1733 _refine_ls_wR_factor_gt 0.1706 _refine_ls_goodness_of_fit_ref 1.255 _refine_ls_restrained_S_all 1.255 _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 0.0000 0.0398(6) Uani 1 4 d S . . Ag2 Ag 0.5000 -0.5000 0.0000 0.0578(6) Uani 1 4 d S . . Cl1 Cl 0.55949(16) -0.5000 0.3057(3) 0.0728(10) Uani 1 2 d S . . N1 N 0.3377(5) 0.0000 0.1347(9) 0.0417(16) Uani 1 2 d S . . N2 N 0.2869(4) 0.0000 -0.1440(8) 0.0419(16) Uani 1 2 d S . . C1 C 0.3648(4) 0.0000 -0.0028(9) 0.0369(16) Uani 1 2 d S . . C2 C 0.2415(7) 0.0000 0.0767(14) 0.051(2) Uani 1 2 d S . . H2A H 0.2060 0.0000 0.1463 0.061 Uiso 1 2 calc SR . . C3 C 0.2111(7) 0.0000 -0.0946(15) 0.054(3) Uani 1 2 d S . . H3A H 0.1495 0.0000 -0.1694 0.065 Uiso 1 2 calc SR . . C4 C 0.2850(6) 0.0000 -0.3239(10) 0.063(3) Uani 1 2 d S . . H4A H 0.3470 0.0000 -0.3220 0.095 Uiso 1 2 calc SR . . H4B H 0.2533 0.1229 -0.3838 0.095 Uiso 0.50 1 calc PR . . H4C H 0.2533 -0.1229 -0.3838 0.095 Uiso 0.50 1 calc PR . . C5 C 0.4009(7) 0.0000 0.3173(11) 0.063(3) Uani 1 2 d S . . H5A H 0.4634 0.0000 0.3219 0.094 Uiso 1 2 calc SR . . H5B H 0.3904 -0.1229 0.3749 0.094 Uiso 0.50 1 calc PR . . H5C H 0.3904 0.1229 0.3749 0.094 Uiso 0.50 1 calc PR . . 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(7) 0.0674(8) 0.0405(7) 0.000 0.0132(4) 0.000 Ag2 0.0270(8) 0.0962(11) 0.0509(9) 0.000 0.0150(5) 0.000 Cl1 0.0447(13) 0.121(2) 0.0483(13) 0.000 0.0120(10) 0.000 N1 0.024(4) 0.063(4) 0.046(4) 0.000 0.023(3) 0.000 N2 0.016(3) 0.061(4) 0.046(4) 0.000 0.008(3) 0.000 C1 0.017(3) 0.064(4) 0.032(3) 0.000 0.011(3) 0.000 C2 0.031(5) 0.063(5) 0.076(6) 0.000 0.040(5) 0.000 C3 0.012(4) 0.062(5) 0.085(6) 0.000 0.014(4) 0.000 C4 0.049(5) 0.095(7) 0.037(4) 0.000 0.006(4) 0.000 C5 0.055(5) 0.098(7) 0.039(4) 0.000 0.022(4) 0.000 _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 C1 2.096(6) . ? Ag1 C1 2.096(6) 5_655 ? Ag1 Ag2 3.1879(12) . ? Ag1 Ag2 3.1879(12) 1_565 ? Ag2 Cl1 2.335(2) . ? Ag2 Cl1 2.335(2) 5_645 ? Ag2 Ag1 3.1879(12) 1_545 ? N1 C1 1.342(9) . ? N1 C2 1.395(11) . ? N1 C5 1.461(11) . ? N2 C1 1.336(9) . ? N2 C3 1.382(11) . ? N2 C4 1.466(10) . ? C2 C3 1.309(16) . ? 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 C1 Ag1 C1 180.0(4) . 5_655 ? C1 Ag1 Ag2 90.0 . . ? C1 Ag1 Ag2 90.0 5_655 . ? C1 Ag1 Ag2 90.0 . 1_565 ? C1 Ag1 Ag2 90.0 5_655 1_565 ? Ag2 Ag1 Ag2 180.0 . 1_565 ? Cl1 Ag2 Cl1 180.00(12) . 5_645 ? Cl1 Ag2 Ag1 90.0 . . ? Cl1 Ag2 Ag1 90.0 5_645 . ? Cl1 Ag2 Ag1 90.0 . 1_545 ? Cl1 Ag2 Ag1 90.0 5_645 1_545 ? Ag1 Ag2 Ag1 180.0 . 1_545 ? C1 N1 C2 110.0(7) . . ? C1 N1 C5 124.2(7) . . ? C2 N1 C5 125.9(7) . . ? C1 N2 C3 110.3(7) . . ? C1 N2 C4 123.5(7) . . ? C3 N2 C4 126.2(7) . . ? N2 C1 N1 105.3(6) . . ? N2 C1 Ag1 126.8(5) . . ? N1 C1 Ag1 127.9(5) . . ? C3 C2 N1 106.8(7) . . ? C2 C3 N2 107.6(7) . . ? _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 24.98 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 2.954 _refine_diff_density_min -2.607 _refine_diff_density_rms 0.377 # END data_2 _database_code_CSD 180230 _audit_creation_method shelxl _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C10 H16 Ag2 Br2 N4' _chemical_formula_weight 567.83 _chemical_melting_point ? _chemical_compound_source ? 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' 'br' 'br' -0.2901 2.4595 '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/m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 15.6963(14) _cell_length_b 6.4163(7) _cell_length_c 8.2982(8) _cell_angle_alpha 90.00 _cell_angle_beta 110.656(6) _cell_angle_gamma 90.00 _cell_volume 782.00(13) _cell_formula_units_z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 5.26 _cell_measurement_theta_max 14.00 _exptl_crystal_description ? _exptl_crystal_colour White _exptl_crystal_size_max .1 _exptl_crystal_size_mid .25 _exptl_crystal_size_min .85 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.411 _exptl_crystal_density_method ? _exptl_crystal_f_000 536 _exptl_absorpt_coefficient_mu 7.602 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_t_min 0.6027 _exptl_absorpt_correction_t_max 0.9883 _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 'Siemens P4' _diffrn_measurement_method '2\q/\w scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 3.46 _diffrn_reflns_number 780 _diffrn_reflns_av_r_equivalents 0.0154 _diffrn_reflns_av_sigmai/neti 0.0221 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 2.62 _diffrn_reflns_theta_max 25.00 _reflns_number_total 751 _reflns_number_observed 685 _reflns_observed_criterion >2sigma(i) _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Siemens SHELXTL' _computing_structure_solution 'shelxs-86 (sheldrick, 1990)' _computing_structure_refinement 'shelxl-93 (sheldrick, 1993)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _refine_special_details ; refinement on f^2^ for all reflections except for 0 with very negative f^2^ or flagged by the user for potential systematic errors. weighted r-factors wr and all goodnesses 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 observed criterion of f^2^ > 2sigma(f^2^) is used only for calculating _r_factor_obs 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^)+(0.0466p)^2^+0.0000p] 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 ? _refine_ls_extinction_method shelxl _refine_ls_extinction_coef 0.0048(5) _refine_ls_extinction_expression 'fc^*^=kfc[1+0.001xfc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 751 _refine_ls_number_parameters 78 _refine_ls_number_restraints 0 _refine_ls_r_factor_all 0.0300 _refine_ls_r_factor_obs 0.0260 _refine_ls_wr_factor_all 0.0701 _refine_ls_wr_factor_obs 0.0682 _refine_ls_goodness_of_fit_all 1.067 _refine_ls_goodness_of_fit_obs 1.093 _refine_ls_restrained_s_all 1.067 _refine_ls_restrained_s_obs 1.093 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Ag1 ag 0.0000 0.0000 0.0000 0.0362(2) uani 1 d s . Br1 br 0.44152(5) 0.0000 0.68589(9) 0.0620(3) uani 1 d s . Ag2 ag 0.5000 0.0000 1.0000 0.0579(3) uani 1 d s . C4 c 0.1001(6) 0.0000 -0.3147(9) 0.059(2) uani 1 d s . N1 n 0.1612(3) 0.0000 -0.1364(6) 0.0389(10) uani 1 d s . C1 c 0.1327(3) 0.0000 0.0000(7) 0.0329(11) uani 1 d s . N2 n 0.2106(3) 0.0000 0.1399(6) 0.0389(11) uani 1 d s . C5 c 0.2131(6) 0.0000 0.3149(10) 0.061(2) uani 1 d s . C3 c 0.2855(4) 0.0000 0.0890(11) 0.052(2) uani 1 d s . C2 c 0.2554(4) 0.0000 -0.0811(11) 0.051(2) uani 1 d s . H2 h 0.2772(66) 0.0000 -0.1621(122) 0.086(30) uiso 1 d s . H3 h 0.3407(68) 0.0000 0.1667(122) 0.086(28) uiso 1 d s . H5a h 0.2619(75) 0.0000 0.3993(142) 0.091(30) uiso 1 d s . H4a h 0.1352(63) 0.0000 -0.3766(128) 0.081(28) uiso 1 d s . H5b h 0.1920(55) 0.1058(146) 0.3351(91) 0.134(31) uiso 1 d . . H4b h 0.0861(49) 0.1118(110) -0.3438(82) 0.104(26) uiso 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 0.0204(3) 0.0487(4) 0.0408(3) 0.000 0.0124(2) 0.000 br1 0.0514(4) 0.0842(5) 0.0466(4) 0.000 0.0126(3) 0.000 ag2 0.0369(4) 0.0920(6) 0.0439(4) 0.000 0.0134(3) 0.000 c4 0.075(6) 0.062(5) 0.044(4) 0.000 0.027(4) 0.000 n1 0.035(2) 0.040(2) 0.048(3) 0.000 0.023(2) 0.000 c1 0.024(2) 0.035(3) 0.041(3) 0.000 0.014(2) 0.000 n2 0.025(2) 0.036(2) 0.053(3) 0.000 0.009(2) 0.000 c5 0.053(4) 0.071(5) 0.042(3) 0.000 -0.004(3) 0.000 c3 0.026(3) 0.034(3) 0.095(5) 0.000 0.020(3) 0.000 c2 0.036(3) 0.039(3) 0.090(5) 0.000 0.040(4) 0.000 _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 c1 2.084(5) . ? ag1 c1 2.084(5) 5 ? ag1 ag2 3.2082(4) 3_444 ? ag1 ag2 3.2082(4) 3_454 ? br1 ag2 2.4390(7) . ? ag2 br1 2.4390(7) 5_657 ? ag2 ag1 3.2082(4) 3_546 ? ag2 ag1 3.2082(4) 3_556 ? c4 n1 1.452(9) . ? n1 c1 1.356(7) . ? n1 c2 1.384(8) . ? c1 n2 1.357(7) . ? n2 c3 1.382(8) . ? n2 c5 1.439(10) . ? c3 c2 1.321(12) . ? 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 c1 ag1 c1 180.0 . 5 ? c1 ag1 ag2 90.0 . 3_444 ? c1 ag1 ag2 90.0 5 3_444 ? c1 ag1 ag2 90.0 . 3_454 ? c1 ag1 ag2 90.0 5 3_454 ? ag2 ag1 ag2 180.0 3_444 3_454 ? br1 ag2 br1 180.0 5_657 . ? br1 ag2 ag1 90.0 5_657 3_546 ? br1 ag2 ag1 90.0 . 3_546 ? br1 ag2 ag1 90.0 5_657 3_556 ? br1 ag2 ag1 90.0 . 3_556 ? ag1 ag2 ag1 180.0 3_546 3_556 ? c1 n1 c2 110.6(5) . . ? c1 n1 c4 123.8(5) . . ? c2 n1 c4 125.6(6) . . ? n1 c1 n2 104.6(5) . . ? n1 c1 ag1 128.6(4) . . ? n2 c1 ag1 126.8(4) . . ? c1 n2 c3 110.2(5) . . ? c1 n2 c5 124.0(5) . . ? c3 n2 c5 125.8(6) . . ? c2 c3 n2 107.7(6) . . ? c3 c2 n1 107.0(5) . . ? _refine_diff_density_max 0.673 _refine_diff_density_min -0.786 _refine_diff_density_rms 0.123 # END data_5 _database_code_CSD 180231 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C4 H7 Ag1 Br1 N3' _chemical_formula_weight 284.89 _chemical_melting_point ? _chemical_compound_source ? 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' 'Br' 'Br' -0.2901 2.4595 '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 P21/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 4.0669(3) _cell_length_b 12.2600(12) _cell_length_c 15.2481(14) _cell_angle_alpha 90.00 _cell_angle_beta 95.673(6) _cell_angle_gamma 90.00 _cell_volume 756.55(12) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 30 _cell_measurement_theta_min 5.59 _cell_measurement_theta_max 12.42 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max .12 _exptl_crystal_size_mid .15 _exptl_crystal_size_min .70 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.501 _exptl_crystal_density_method ? _exptl_crystal_F_000 536 _exptl_absorpt_coefficient_mu 7.862 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.7841 _exptl_absorpt_correction_T_max 0.9396 _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 'Siemens P4' _diffrn_measurement_method '2\q/\w scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 3.84 _diffrn_reflns_number 1528 _diffrn_reflns_av_R_equivalents 0.0150 _diffrn_reflns_av_sigmaI/netI 0.0284 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.14 _diffrn_reflns_theta_max 25.00 _reflns_number_total 1327 _reflns_number_observed 1082 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Siemens SHELXTL' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 1 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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^)+(0.0439P)^2^+0.2739P] 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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1326 _refine_ls_number_parameters 110 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0450 _refine_ls_R_factor_obs 0.0323 _refine_ls_wR_factor_all 0.0862 _refine_ls_wR_factor_obs 0.0796 _refine_ls_goodness_of_fit_all 1.137 _refine_ls_goodness_of_fit_obs 1.180 _refine_ls_restrained_S_all 1.143 _refine_ls_restrained_S_obs 1.180 _refine_ls_shift/esd_max -0.115 _refine_ls_shift/esd_mean 0.008 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Ag1 Ag 0.24877(15) 0.41677(4) 0.07682(4) 0.0615(2) Uani 1 d . . Br1 Br -0.20714(14) 0.56183(5) 0.11111(4) 0.0423(2) Uani 1 d . . C1 C 0.3631(13) 0.2537(4) 0.1175(3) 0.0377(12) Uani 1 d . . N3 N 0.4287(16) 0.0692(4) 0.1169(4) 0.0536(13) Uani 1 d . . N2 N 0.2976(12) 0.1609(4) 0.0747(3) 0.0413(11) Uani 1 d . . N1 N 0.5435(12) 0.2192(4) 0.1934(3) 0.0397(10) Uani 1 d . . C4 C 0.1119(25) 0.1486(7) -0.0105(5) 0.056(2) Uani 1 d . . C2 C 0.5748(18) 0.1086(5) 0.1898(4) 0.051(2) Uani 1 d . . C3 C 0.6751(21) 0.2891(7) 0.2653(5) 0.056(2) Uani 1 d . . H4A H -0.1065(236) 0.1055(71) 0.0026(55) 0.057(23) Uiso 0.80 d P . H3A H 0.7346(171) 0.3530(71) 0.2472(46) 0.044(21) Uiso 0.80 d P . H4B H 0.2464(217) 0.1162(86) -0.0464(69) 0.071(29) Uiso 0.80 d P . H2 H 0.6832(188) 0.0746(60) 0.2354(55) 0.048(22) Uiso 0.80 d P . H3C H 0.4802(212) 0.3181(71) 0.3109(60) 0.070(25) Uiso 0.80 d P . H4C H -0.0116(374) 0.1884(113) -0.0275(94) 0.126(57) Uiso 0.80 d P . H3B H 0.7989(279) 0.2694(93) 0.2968(81) 0.101(47) Uiso 0.80 d P . 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 0.0888(4) 0.0343(3) 0.0576(4) 0.0006(2) -0.0126(3) 0.0056(2) Br1 0.0436(3) 0.0433(3) 0.0391(3) -0.0054(2) 0.0003(2) -0.0032(2) C1 0.043(3) 0.032(3) 0.038(3) 0.004(2) 0.005(2) -0.001(2) N3 0.083(4) 0.032(3) 0.045(3) 0.001(2) 0.001(3) 0.007(2) N2 0.055(3) 0.033(2) 0.035(2) 0.002(2) 0.000(2) -0.003(2) N1 0.049(3) 0.041(3) 0.029(2) 0.002(2) 0.001(2) 0.001(2) C4 0.078(5) 0.046(4) 0.041(4) -0.003(3) -0.010(4) -0.006(4) C2 0.064(4) 0.042(3) 0.044(3) 0.008(3) -0.002(3) 0.010(3) C3 0.071(5) 0.050(4) 0.045(4) -0.004(3) -0.008(4) -0.004(4) _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 C1 2.131(5) . ? Ag1 Br1 2.6581(8) . ? Ag1 Br1 2.8467(8) 1_655 ? Ag1 Br1 2.8658(8) 3_565 ? Br1 Ag1 2.8467(8) 1_455 ? Br1 Ag1 2.8658(8) 3_565 ? C1 N2 1.324(7) . ? C1 N1 1.374(7) . ? N3 C2 1.301(9) . ? N3 N2 1.376(6) . ? N2 C4 1.445(8) . ? N1 C2 1.364(7) . ? N1 C3 1.452(8) . ? 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 C1 Ag1 Br1 134.99(14) . . ? C1 Ag1 Br1 112.92(15) . 1_655 ? Br1 Ag1 Br1 95.20(2) . 1_655 ? C1 Ag1 Br1 111.48(14) . 3_565 ? Br1 Ag1 Br1 99.32(2) . 3_565 ? Br1 Ag1 Br1 95.42(2) 1_655 3_565 ? Ag1 Br1 Ag1 95.20(2) . 1_455 ? Ag1 Br1 Ag1 80.68(2) . 3_565 ? Ag1 Br1 Ag1 84.58(2) 1_455 3_565 ? N2 C1 N1 102.4(4) . . ? N2 C1 Ag1 129.4(4) . . ? N1 C1 Ag1 128.0(4) . . ? C2 N3 N2 102.7(5) . . ? C1 N2 N3 114.9(4) . . ? C1 N2 C4 126.5(5) . . ? N3 N2 C4 118.6(5) . . ? C2 N1 C1 108.5(5) . . ? C2 N1 C3 126.1(6) . . ? C1 N1 C3 125.5(5) . . ? N3 C2 N1 111.5(5) . . ? _refine_diff_density_max 0.445 _refine_diff_density_min -1.005 _refine_diff_density_rms 0.175 # END data_6 _database_code_CSD 180232 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C8 H14 Ag N5 O3' _chemical_formula_weight 336.11 _chemical_melting_point ? _chemical_compound_source ? 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 Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.776(2) _cell_length_b 8.557(2) _cell_length_c 10.420(2) _cell_angle_alpha 85.26(3) _cell_angle_beta 77.74(3) _cell_angle_gamma 79.41(3) _cell_volume 665.3(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 9.22 _cell_measurement_theta_max 28.60 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.493 _exptl_crystal_size_mid 0.313 _exptl_crystal_size_min 0.252 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.678 _exptl_crystal_density_method ? _exptl_crystal_F_000 336 _exptl_absorpt_coefficient_mu 1.520 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _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 'Siemens P4' _diffrn_measurement_method '\w scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 2335 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0099 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.00 _diffrn_reflns_theta_max 24.98 _reflns_number_total 2335 _reflns_number_observed 2182 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Siemens SHELXTL' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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^)+(0.0525P)^2^+0.2141P] 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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2335 _refine_ls_number_parameters 228 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0307 _refine_ls_R_factor_obs 0.0285 _refine_ls_wR_factor_all 0.0757 _refine_ls_wR_factor_obs 0.0745 _refine_ls_goodness_of_fit_all 1.089 _refine_ls_goodness_of_fit_obs 1.113 _refine_ls_restrained_S_all 1.089 _refine_ls_restrained_S_obs 1.113 _refine_ls_shift/esd_max -0.002 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Ag1 Ag 0.04200(3) 0.07336(3) 0.19835(2) 0.04861(12) Uani 1 d . . C3 C -0.1684(6) -0.1904(4) 0.4403(4) 0.0575(8) Uani 1 d . . N3 N -0.2247(3) 0.2265(3) 0.4387(3) 0.0457(6) Uani 1 d . . C1 C -0.1439(4) 0.0928(4) 0.3757(3) 0.0435(6) Uani 1 d . . N4 N 0.3198(3) -0.0750(3) -0.0413(2) 0.0437(5) Uani 1 d . . N6 N 0.2535(3) 0.1698(3) -0.0730(2) 0.0449(6) Uani 1 d . . C5 C 0.2154(4) 0.0550(4) 0.0149(3) 0.0417(6) Uani 1 d . . N1 N -0.2052(3) -0.0203(3) 0.4571(2) 0.0435(5) Uani 1 d . . N5 N 0.3783(4) 0.1200(3) -0.1823(3) 0.0513(6) Uani 1 d . . N2 N -0.3195(4) 0.0349(4) 0.5690(3) 0.0541(7) Uani 1 d . . C2 C -0.3274(5) 0.1865(4) 0.5531(3) 0.0529(8) Uani 1 d . . C6 C 0.4145(4) -0.0313(4) -0.1587(3) 0.0484(7) Uani 1 d . . N7 N -0.7120(4) 0.4575(3) 0.2567(3) 0.0500(6) Uani 1 d . . C8 C 0.1778(7) 0.3382(5) -0.0685(5) 0.0664(10) Uani 1 d . . C7 C 0.3255(7) -0.2382(5) 0.0131(5) 0.0652(10) Uani 1 d . . O3 O -0.8369(4) 0.5642(4) 0.2856(5) 0.1023(12) Uani 1 d . . C4 C -0.2057(7) 0.3895(5) 0.3902(5) 0.0654(10) Uani 1 d . . O2 O -0.5648(5) 0.4734(6) 0.2650(5) 0.131(2) Uani 1 d . . O1 O -0.7353(5) 0.3344(4) 0.2200(4) 0.1074(12) Uani 1 d . . H6 H 0.4880(68) -0.1015(58) -0.2117(49) 0.082(15) Uiso 1 d . . H3B H -0.0524(66) -0.2057(51) 0.3825(47) 0.070(12) Uiso 1 d . . H3A H -0.1461(63) -0.2333(53) 0.5249(49) 0.078(13) Uiso 1 d . . H2 H -0.3903(66) 0.2518(55) 0.6091(49) 0.074(13) Uiso 1 d . . H8A H 0.1359(71) 0.3592(57) 0.0180(56) 0.085(15) Uiso 1 d . . H4B H -0.2960(69) 0.4322(54) 0.3433(47) 0.074(13) Uiso 1 d . . H7B H 0.3740(89) -0.2497(71) 0.0815(64) 0.115(22) Uiso 1 d . . H4A H -0.0931(72) 0.3836(55) 0.3378(48) 0.078(13) Uiso 1 d . . H8B H 0.2563(76) 0.3869(61) -0.1019(55) 0.086(17) Uiso 1 d . . H7A H 0.4446(82) -0.2930(63) -0.0254(55) 0.107(18) Uiso 1 d . . H3C H -0.2556(55) -0.2151(43) 0.4020(39) 0.061(11) Uiso 1 d . . H8C H 0.0777(83) 0.3591(63) -0.1185(57) 0.107(18) Uiso 1 d . . H7C H 0.2220(98) -0.2674(76) 0.0312(65) 0.121(23) Uiso 1 d . . H4C H -0.2172(111) 0.4434(89) 0.4581(79) 0.165(32) Uiso 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 0.0382(2) 0.0689(2) 0.0340(2) -0.00331(10) 0.00551(10) -0.01156(11) C3 0.059(2) 0.054(2) 0.056(2) -0.007(2) -0.007(2) -0.002(2) N3 0.0389(13) 0.0495(13) 0.0450(14) 0.0001(11) -0.0005(11) -0.0082(11) C1 0.0331(14) 0.062(2) 0.0329(14) -0.0033(12) -0.0009(11) -0.0092(12) N4 0.0386(13) 0.0512(13) 0.0410(13) -0.0057(10) -0.0014(10) -0.0132(11) N6 0.0415(13) 0.0522(14) 0.0361(13) -0.0010(10) 0.0011(10) -0.0061(11) C5 0.0336(14) 0.056(2) 0.0344(14) -0.0047(12) -0.0008(11) -0.0114(12) N1 0.0374(13) 0.0534(14) 0.0371(13) -0.0031(10) 0.0001(10) -0.0091(11) N5 0.0480(15) 0.066(2) 0.0342(13) -0.0018(11) 0.0064(11) -0.0112(13) N2 0.050(2) 0.063(2) 0.0412(14) -0.0032(12) 0.0122(12) -0.0134(13) C2 0.045(2) 0.060(2) 0.045(2) -0.0096(15) 0.0123(14) -0.0074(14) C6 0.039(2) 0.064(2) 0.040(2) -0.0123(14) 0.0039(13) -0.0110(14) N7 0.053(2) 0.0485(14) 0.0439(14) -0.0062(11) -0.0009(12) -0.0061(12) C8 0.068(3) 0.052(2) 0.068(3) 0.002(2) 0.001(2) 0.000(2) C7 0.065(3) 0.054(2) 0.074(3) 0.003(2) -0.006(2) -0.015(2) O3 0.068(2) 0.069(2) 0.147(3) -0.010(2) 0.015(2) 0.004(2) C4 0.064(3) 0.058(2) 0.071(3) 0.012(2) -0.004(2) -0.019(2) O2 0.065(2) 0.157(4) 0.182(4) -0.072(3) -0.032(3) -0.012(2) O1 0.099(3) 0.092(2) 0.135(3) -0.055(2) -0.002(2) -0.026(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 C1 2.089(3) . ? Ag1 C5 2.092(3) . ? C3 N1 1.448(4) . ? N3 C2 1.343(4) . ? N3 C1 1.349(4) . ? N3 C4 1.467(5) . ? C1 N1 1.321(4) . ? N4 C5 1.347(4) . ? N4 C6 1.350(4) . ? N4 C7 1.460(5) . ? N6 C5 1.317(4) . ? N6 N5 1.371(4) . ? N6 C8 1.453(5) . ? N1 N2 1.367(4) . ? N5 C6 1.288(5) . ? N2 C2 1.286(5) . ? N7 O2 1.199(4) . ? N7 O1 1.206(4) . ? N7 O3 1.210(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 C1 Ag1 C5 176.54(10) . . ? C2 N3 C1 108.9(3) . . ? C2 N3 C4 125.3(3) . . ? C1 N3 C4 125.8(3) . . ? N1 C1 N3 102.7(2) . . ? N1 C1 Ag1 129.4(2) . . ? N3 C1 Ag1 127.8(2) . . ? C5 N4 C6 109.1(3) . . ? C5 N4 C7 125.7(3) . . ? C6 N4 C7 125.1(3) . . ? C5 N6 N5 114.3(3) . . ? C5 N6 C8 128.2(3) . . ? N5 N6 C8 117.5(3) . . ? N6 C5 N4 102.7(2) . . ? N6 C5 Ag1 128.2(2) . . ? N4 C5 Ag1 129.1(2) . . ? C1 N1 N2 113.9(3) . . ? C1 N1 C3 128.2(3) . . ? N2 N1 C3 117.9(3) . . ? C6 N5 N6 102.7(3) . . ? C2 N2 N1 102.9(3) . . ? N2 C2 N3 111.5(3) . . ? N5 C6 N4 111.2(3) . . ? O2 N7 O1 119.8(4) . . ? O2 N7 O3 120.1(4) . . ? O1 N7 O3 120.1(4) . . ? _refine_diff_density_max 0.770 _refine_diff_density_min -0.430 _refine_diff_density_rms 0.079 # END data_7 _database_code_CSD 180233 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C10 H10 Ag2 C7 N4' _chemical_formula_weight 472.81 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' '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 P21/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 6.1651(8) _cell_length_b 7.5411(10) _cell_length_c 15.646(2) _cell_angle_alpha 90.00 _cell_angle_beta 94.125(3) _cell_angle_gamma 90.00 _cell_volume 725.55(16) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour COLORLESS _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.3 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.164 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 452 _exptl_absorpt_coefficient_mu 3.053 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.1437 _exptl_absorpt_correction_T_max 0.2134 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(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 ? _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 1965 _diffrn_reflns_av_R_equivalents 0.0459 _diffrn_reflns_av_sigmaI/netI 0.0373 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -4 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.61 _diffrn_reflns_theta_max 24.99 _reflns_number_total 1002 _reflns_number_gt 926 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Siemens SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens 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^)+(0.0862P)^2^+7.7487P] 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 SHELXL _refine_ls_extinction_coef 0.012(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1002 _refine_ls_number_parameters 107 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0807 _refine_ls_R_factor_gt 0.0763 _refine_ls_wR_factor_ref 0.1946 _refine_ls_wR_factor_gt 0.1892 _refine_ls_goodness_of_fit_ref 1.100 _refine_ls_restrained_S_all 1.100 _refine_ls_shift/su_max 0.067 _refine_ls_shift/su_mean 0.004 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 0.2552(2) 0.06268(15) 0.05629(9) 0.0893(8) Uani 1 1 d . . . Cl1 Cl 0.0088(5) 0.1748(3) -0.08443(15) 0.0480(8) Uani 1 1 d . . . N1 N 0.6608(17) 0.1547(11) 0.1761(5) 0.046(2) Uani 1 1 d . . . N2 N 0.6449(16) 0.3307(11) 0.0695(5) 0.044(2) Uani 1 1 d . . . C4 C 0.621(3) 0.016(2) 0.2371(12) 0.077(5) Uani 1 1 d . . . C1 C 0.5432(19) 0.1932(13) 0.1029(6) 0.043(3) Uani 1 1 d . . . C5 C 0.566(3) 0.4215(18) -0.0087(7) 0.054(3) Uani 1 1 d . . . C2 C 0.838(2) 0.2646(16) 0.1871(8) 0.057(3) Uani 1 1 d . . . C3 C 0.829(2) 0.3763(16) 0.1201(8) 0.053(3) Uani 1 1 d . . . H5A H 0.680(18) 0.454(10) -0.026(5) 0.01(2) Uiso 1 1 d . . . H2 H 0.91(2) 0.266(17) 0.236(8) 0.07(4) Uiso 1 1 d . . . H4 H 0.89(3) 0.466(18) 0.104(9) 0.07(4) Uiso 1 1 d . . . H4A H 0.75(3) -0.092(19) 0.206(8) 0.08(4) Uiso 1 1 d . . . H5B H 0.47(2) 0.326(14) -0.045(7) 0.05(3) Uiso 1 1 d . . . H4B H 0.57(3) -0.05(2) 0.217(10) 0.07(6) Uiso 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 0.0529(11) 0.0748(9) 0.1363(13) -0.0350(7) -0.0211(9) -0.0091(5) Cl1 0.0499(19) 0.0400(13) 0.0533(13) 0.0048(10) -0.0030(12) -0.0024(11) N1 0.045(7) 0.047(5) 0.048(4) 0.011(4) 0.005(4) 0.003(4) N2 0.041(6) 0.043(4) 0.049(4) 0.002(4) 0.001(4) 0.006(4) C4 0.077(14) 0.063(9) 0.093(11) 0.037(9) 0.020(10) -0.011(9) C1 0.035(7) 0.040(5) 0.055(5) -0.002(4) 0.002(5) 0.003(4) C5 0.053(10) 0.062(7) 0.048(6) 0.013(5) 0.015(6) 0.015(6) C2 0.048(9) 0.059(6) 0.061(6) 0.003(5) -0.018(6) -0.005(5) C3 0.037(8) 0.051(6) 0.071(7) 0.003(5) -0.001(6) -0.010(5) _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 C1 2.113(11) . ? Ag1 Cl1 2.481(3) 3 ? Ag1 Cl1 2.719(3) . ? Cl1 Ag1 2.481(3) 3 ? N1 C1 1.342(12) . ? N1 C2 1.371(16) . ? N1 C4 1.450(15) . ? N2 C1 1.338(14) . ? N2 C3 1.379(14) . ? N2 C5 1.455(13) . ? C5 C5 1.47(3) 3_665 ? C2 C3 1.342(17) . ? 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 C1 Ag1 Cl1 145.1(3) . 3 ? C1 Ag1 Cl1 122.8(3) . . ? Cl1 Ag1 Cl1 91.87(8) 3 . ? Ag1 Cl1 Ag1 88.13(8) 3 . ? C1 N1 C2 110.6(9) . . ? C1 N1 C4 127.6(12) . . ? C2 N1 C4 121.7(11) . . ? C1 N2 C3 110.9(9) . . ? C1 N2 C5 123.7(11) . . ? C3 N2 C5 125.3(12) . . ? N2 C1 N1 105.2(9) . . ? N2 C1 Ag1 129.1(7) . . ? N1 C1 Ag1 125.7(8) . . ? N2 C5 C5 112.2(12) . 3_665 ? C3 C2 N1 107.1(9) . . ? C2 C3 N2 106.2(11) . . ? _diffrn_measured_fraction_theta_max 0.782 _diffrn_reflns_theta_full 24.99 _diffrn_measured_fraction_theta_full 0.782 _refine_diff_density_max 1.489 _refine_diff_density_min -1.620 _refine_diff_density_rms 0.182