#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/06/2010654.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2010654 loop_ _publ_author_name 'Kristiansson, Olof' _publ_section_title ; Bis(4-aminopyridine)silver(I) nitrate and tris(2,6-diaminopyridine)silver(I) nitrate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 165 _journal_page_last 167 _journal_volume 56 _journal_year 2000 _chemical_formula_sum 'C10 H12 Ag N5 O3' _chemical_formula_weight 358.12 _chemical_name_common ; Bis(4-aminopyridine)silver(I)nitrate ; _chemical_name_systematic ; Bis(4-aminopyridine)silver(I)nitrate ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _audit_creation_method SHELXTL _cell_angle_alpha 90.00 _cell_angle_beta 95.084(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 7.2661(10) _cell_length_b 12.2749(18) _cell_length_c 14.803(2) _cell_measurement_reflns_used 1507 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 27.99 _cell_measurement_theta_min 2.76 _cell_volume 1315.1(3) _computing_cell_refinement 'Bruker SMART and SAINT (1998b)' _computing_data_collection 'Bruker SMART (1998b)' _computing_data_reduction 'Bruker SAINT (1998b)' _computing_molecular_graphics 'Bruker SHELXTL (1998a)' _computing_publication_material 'Bruker SHELXTL (1998a)' _computing_structure_refinement 'Bruker SHELXTL (1998a)' _computing_structure_solution 'Bruker SHELXTL (1998a)' _diffrn_ambient_temperature 295(2) _diffrn_measured_fraction_theta_full .940 _diffrn_measured_fraction_theta_max .940 _diffrn_measurement_device_type 'Bruker SMART CCD diffractometer' _diffrn_measurement_method 'Omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .0233 _diffrn_reflns_av_sigmaI/netI .0325 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 3818 _diffrn_reflns_theta_full 27.99 _diffrn_reflns_theta_max 27.99 _diffrn_reflns_theta_min 2.76 _diffrn_standards_decay_% ; Neglible as determined from a repetition of the first 50 frames at the end of the experiment ; _exptl_absorpt_coefficient_mu 1.545 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.809 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 712 _exptl_crystal_size_max .31 _exptl_crystal_size_mid .29 _exptl_crystal_size_min .29 _refine_diff_density_max .595 _refine_diff_density_min -.412 _refine_ls_extinction_coef .0009(6) _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref .977 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 90 _refine_ls_number_reflns 1507 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all .977 _refine_ls_R_factor_all .0419 _refine_ls_R_factor_gt .0331 _refine_ls_shift/su_max .000 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0538P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .0941 _reflns_number_gt 1126 _reflns_number_total 1507 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file os1082.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'C 2/c' _cod_database_code 2010654 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' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Ag1 .0000 .60940(4) .2500 .0685(2) Uani d S 1 . . Ag N1 .0803(4) .6178(2) .3912(2) .0592(7) Uani d . 1 . . N C3 .1602(5) .6251(3) .5803(2) .0540(8) Uani d . 1 . . C C4 .0369(5) .6976(3) .5353(2) .0581(9) Uani d . 1 . . C H4 -.0218 .7503 .5675 .070 Uiso calc R 1 . . H N2 .1959(5) .6261(3) .6715(2) .0724(9) Uani d . 1 . . N H2A .1417 .6727 .7035 .087 Uiso calc R 1 . . H H2B .2729 .5802 .6974 .087 Uiso calc R 1 . . H C2 .2433(5) .5484(3) .5263(2) .0565(8) Uani d . 1 . . C H2 .3266 .4977 .5528 .068 Uiso calc R 1 . . H C5 .0030(5) .6905(3) .4434(2) .0591(9) Uani d . 1 . . C H5 -.0800 .7400 .4149 .071 Uiso calc R 1 . . H C1 .2008(5) .5489(3) .4350(2) .0583(9) Uani d . 1 . . C H1 .2591 .4982 .4006 .070 Uiso calc R 1 . . H O1 .0000 .0151(4) .2500 .0911(13) Uani d S 1 . . O O2 .1263(4) .1650(3) .2919(2) .0856(9) Uani d . 1 . . O N3 .0000 .1143(4) .2500 .0601(11) Uani d S 1 . . N loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag1 .0669(3) .0882(4) .0502(3) .000 .00321(17) .000 N1 .0619(17) .0617(18) .0541(16) -.0130(15) .0057(14) .0014(14) C3 .0559(19) .052(2) .0548(19) -.0121(15) .0069(15) -.0008(15) C4 .058(2) .051(2) .065(2) -.0056(16) .0089(16) -.0032(16) N2 .088(2) .074(2) .0542(18) .0077(17) .0008(17) -.0018(14) C2 .0559(19) .051(2) .063(2) -.0026(16) .0071(16) .0030(16) C5 .056(2) .056(2) .065(2) -.0028(17) .0060(16) .0073(17) C1 .059(2) .055(2) .062(2) -.0052(17) .0153(17) -.0046(17) O1 .097(3) .068(3) .104(3) .000 -.017(2) .000 O2 .0672(18) .099(2) .089(2) -.0134(17) -.0057(15) -.0198(19) N3 .061(3) .069(3) .051(2) .000 .0077(19) .000 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ag1 N1 . 2.122(3) y Ag1 N1 2 2.122(3) n N1 C5 . 1.336(5) y N1 C1 . 1.342(5) y C3 N2 . 1.351(5) y C3 C4 . 1.390(5) y C3 C2 . 1.405(5) y C4 C5 . 1.363(5) y C2 C1 . 1.359(5) y O1 N3 . 1.218(5) n O2 N3 . 1.230(4) n N3 O2 2 1.230(4) n loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 Ag1 N1 2 174.43(15) y C5 N1 C1 . 115.5(3) y C5 N1 Ag1 . 120.6(2) y C1 N1 Ag1 . 123.8(2) y N2 C3 C4 . 122.1(3) y N2 C3 C2 . 121.3(3) y C4 C3 C2 . 116.6(3) y C5 C4 C3 . 119.3(3) y C1 C2 C3 . 119.4(3) y N1 C5 C4 . 124.8(3) y N1 C1 C2 . 124.4(3) y O1 N3 O2 . 120.4(3) n O1 N3 O2 2 120.4(3) n O2 N3 O2 2 119.2(5) n loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA N2 H2A O2 6_566 .86 2.39 3.189(5) 154.3 N2 H2B O1 7_556 .86 2.11 2.963(4) 169.2