#------------------------------------------------------------------------------ #$Date: 2012-02-24 19:13:23 +0200 (Fri, 24 Feb 2012) $ #$Revision: 34330 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/30/74/4307489.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4307489 loop_ _publ_author_name 'Carsten L. Schmidt' 'Robert Dinnebier' 'Ulrich Wedig' 'Martin Jansen' _publ_contact_author_address ; Max-Planck-Institut fuer Festkoerperforschung Heisenbergstr. 1 D-70569 Stuttgart Germany ; _publ_contact_author_email M.Jansen@fkf.mpg.de _publ_contact_author_fax '(0711) 6891502' _publ_contact_author_name 'Prof. Dr. M. Jansen' _publ_section_title ; Crystal Structure and Chemical Bonding of the High-Temperature Phase of AgN3 ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 907 _journal_page_last 916 _journal_volume 46 _journal_year 2007 _chemical_formula_analytical AgN3 _chemical_formula_structural AgN3 _chemical_formula_sum 'Ag N3' _chemical_formula_weight 149.89 _chemical_name_common `silver_azide` _chemical_name_systematic ' ?' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _audit_author_name AgN3HT _audit_creation_date 2006-10-12T14:43 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2006-10-12T14:43 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 114.1924(14) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 6.07557(16) _cell_length_b 6.16629(16) _cell_length_c 6.57290(21) _cell_volume 224.619(11) _computing_structure_refinement GSAS _pd_block_id 2006-10-12T14:43|TEST_1|AgN3HT|Overall _refine_ls_goodness_of_fit_all 1.05 _refine_ls_matrix_type full _refine_ls_number_parameters 31 _refine_ls_number_restraints 3 _refine_ls_shift/su_max 2.82 _refine_ls_shift/su_mean 0.47 _[local]_cod_data_source_file ic061963nsi20061013_085253.cif _[local]_cod_data_source_block TEST_1 _cod_depositor_comments ; The following automatic conversions were performed: '_geom_angle_publ_flag' value 'N' changed to 'n' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (34 times). '_geom_bond_publ_flag' value 'N' changed to 'n' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (18 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 4307489 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y+1/2,-z+1/2 -1 -x,-y,-z -2 +x,-y+1/2,+z+1/2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Ag1 0.0504(7) -0.0003(19) 0.0505(6) 0.0379(5) 0.0027(24) 0.1362(8) loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Ag Ag1 0.7493(4) 0.84932(14) 0.7539(4) 1.0 Uani 0.0708 4 N N1 0.0765(12) 0.7175(9) 0.6788(11) 1.0 Uiso 0.0350(16) 4 N N2 0.2238(13) 0.8472(12) 0.6913(15) 1.0 Uiso 0.0350(16) 4 N N3 0.3719(13) 0.9767(10) 0.7053(12) 1.0 Uiso 0.0350(16) 4 loop_ _atom_type_symbol _atom_type_number_in_cell Ag 4.0 N 12.0 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Ag1 N1 91.05(17) 1_655 . 2_656 n N1 Ag1 N1 80.80(15) 1_655 . -2_676 n N1 Ag1 N3 161.85(20) 1_655 . 1_555 n N1 Ag1 N3 90.87(26) 1_655 . 2_646 n N1 Ag1 N3 78.18(22) 1_655 . -1_676 n N1 Ag1 N1 82.80(18) 2_656 . -2_676 n N1 Ag1 N3 92.40(24) 2_656 . 1_555 n N1 Ag1 N3 164.81(19) 2_656 . 2_646 n N1 Ag1 N3 76.17(23) 2_656 . -1_676 n N1 Ag1 N3 117.31(24) -2_676 . 1_555 n N1 Ag1 N3 82.64(24) -2_676 . 2_646 n N1 Ag1 N3 149.79(15) -2_676 . -1_676 n N3 Ag1 N3 90.45(17) 1_555 . 2_646 n N3 Ag1 N3 85.36(25) 1_555 . -1_676 n N3 Ag1 N3 118.95(21) 2_646 . -1_676 n Ag1 N1 Ag1 127.71(29) 1_455 . 2_646 n Ag1 N1 Ag1 86.77(20) 1_455 . -2_464 n Ag1 N1 N2 115.3(8) 1_455 . 1_555 n Ag1 N1 N3 115.36(28) 1_455 . 1_555 n Ag1 N1 Ag1 97.20(18) 2_646 . -2_464 n Ag1 N1 N2 110.8(8) 2_646 . 1_555 n Ag1 N1 N3 110.65(30) 2_646 . 1_555 n Ag1 N1 N2 112.9(7) -2_475 . 1_555 n Ag1 N1 N3 113.12(35) -2_475 . 1_555 n N1 N2 N3 179.6(11) 1_555 . 1_555 n Ag1 N3 Ag1 128.56(21) 1_555 . 2_656 n Ag1 N3 Ag1 94.64(25) 1_555 . -1_676 n Ag1 N3 N1 117.49(31) 1_555 . 1_555 n Ag1 N3 N2 117.7(8) 1_555 . 1_555 n Ag1 N3 Ag1 79.29(23) 2_656 . -1_676 n Ag1 N3 N1 112.89(29) 2_656 . 1_555 n Ag1 N3 N2 112.8(8) 2_656 . 1_555 n Ag1 N3 N1 107.70(34) -1_676 . 1_555 n Ag1 N3 N2 107.4(7) -1_676 . 1_555 n loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N1 2.379(7) . 1_655 n Ag1 N1 2.466(7) . 2_656 n Ag1 N1 2.715(6) . -2_665 n Ag1 N3 2.318(7) . 1_555 n Ag1 N3 2.463(7) . 2_646 n Ag1 N3 2.997(8) . -1_676 n N1 Ag1 2.379(7) . 1_455 n N1 Ag1 2.466(7) . 2_646 n N1 Ag1 2.715(6) . -2_464 n N1 N2 1.178(11) . 1_555 n N1 N3 2.356(10) . 1_555 n N2 N1 1.178(11) . 1_555 n N2 N3 1.178(11) . 1_555 n N3 Ag1 2.318(7) . 1_555 n N3 Ag1 2.463(7) . 2_656 n N3 Ag1 2.997(8) . -1_676 n N3 N1 2.356(10) . 1_555 n N3 N2 1.178(11) . 1_555 n loop_ _pd_block_diffractogram_id 2006-10-12T14:43|TEST_1_H_01|AgN3HT|Stoe_Stadi-P_Mo loop_ _pd_phase_block_id 2006-10-12T14:43|TEST_1|AgN3HT||