#------------------------------------------------------------------------------ #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/25/2202582.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_2202582 loop_ _publ_author_name 'Zhu, Hai-Liang' 'Sun, Zhi-Yuan' 'Rong, Na-Na' 'Zhang, Biao' 'Zhang, Min' 'Li, Yong' _publ_section_title ; catena-Poly[[silver(I)-\m-1,2-diaminoethane] hexafluoroarsenate] ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m906 _journal_page_last m907 _journal_volume 59 _journal_year 2003 _chemical_formula_iupac '[Ag(C2 H8 N2)]AsF~6~' _chemical_formula_moiety 'C2 H8 Ag N2+, As F6-' _chemical_formula_sum 'C2 H8 Ag As F6 N2' _chemical_formula_weight 356.89 _chemical_name_systematic ; 1,2-diaminoethanesilver(I) hexafluoroarsenate ; _space_group_IT_number 62 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 10.098(2) _cell_length_b 10.477(2) _cell_length_c 8.220(2) _cell_measurement_reflns_used 2200 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 26.0 _cell_measurement_theta_min 2.77 _cell_volume 869.6(3) _computing_cell_refinement SMART _computing_data_collection 'SMART (Siemens, 1996)' _computing_data_reduction 'SAINT (Siemens, 1996)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 1997b)' _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997a)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997a)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0329 _diffrn_reflns_av_sigmaI/netI 0.0233 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 3748 _diffrn_reflns_theta_full 26.48 _diffrn_reflns_theta_max 26.48 _diffrn_reflns_theta_min 3.15 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 6.143 _exptl_absorpt_correction_T_max 0.374 _exptl_absorpt_correction_T_min 0.173 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 2.726 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 672 _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.16 _refine_diff_density_max 0.957 _refine_diff_density_min -0.685 _refine_ls_extinction_coef 0.0000(8) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 62 _refine_ls_number_reflns 949 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.045 _refine_ls_R_factor_all 0.0554 _refine_ls_R_factor_gt 0.0478 _refine_ls_shift/su_max 0.043 _refine_ls_shift/su_mean 0.003 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ' calc w = 1/[\s^2^(Fo^2^)+(0.0950P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1311 _refine_ls_wR_factor_ref 0.1354 _reflns_number_gt 793 _reflns_number_total 949 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file cv6231.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M Pnma _cod_database_code 2202582 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -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 0.15803(7) 0.2500 0.09525(9) 0.0615(4) Uani d S 1 . . Ag As1 0.02978(9) 0.2500 0.55262(11) 0.0510(4) Uani d S 1 . . As F1 -0.0808(11) 0.3564(8) 0.6174(11) 0.162(3) Uani d . 1 . . F F2 0.1357(7) 0.3557(9) 0.4783(14) 0.178(4) Uani d . 1 . . F F3 -0.0514(7) 0.2500 0.3715(9) 0.129(4) Uani d S 1 . . F F4 0.1069(12) 0.2500 0.7323(13) 0.182(6) Uani d S 1 . . F N1 0.1579(5) 0.4559(6) 0.1025(7) 0.0619(15) Uani d . 1 . . N H1C 0.2411 0.4823 0.0824 0.080 Uiso d R 1 . . H H1D 0.1380 0.4796 0.2049 0.080 Uiso d R 1 . . H C1 0.0705(6) 0.5238(6) -0.0074(9) 0.0602(15) Uani d . 1 . . C H1A 0.1010 0.5140 -0.1173 0.080 Uiso d R 1 . . H H1B 0.0717 0.6131 0.0186 0.080 Uiso d R 1 . . H 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 0.0560(5) 0.0618(5) 0.0666(6) 0.000 0.0015(3) 0.000 As1 0.0558(6) 0.0487(6) 0.0486(6) 0.000 -0.0008(4) 0.000 F1 0.173(8) 0.163(8) 0.149(6) 0.067(6) 0.015(5) -0.053(6) F2 0.148(6) 0.202(8) 0.185(7) -0.121(6) -0.014(6) 0.044(7) F3 0.065(4) 0.258(13) 0.065(4) 0.000 -0.007(3) 0.000 F4 0.133(9) 0.33(2) 0.081(6) 0.000 -0.045(6) 0.000 N1 0.060(3) 0.058(3) 0.068(4) -0.007(2) -0.001(3) -0.006(3) C1 0.053(3) 0.062(4) 0.065(4) -0.006(3) 0.003(3) -0.002(3) 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 7_565 2.158(6) ? Ag1 N1 . 2.158(6) ? As1 F2 . 1.656(6) ? As1 F2 7_565 1.656(6) ? As1 F1 7_565 1.665(7) ? As1 F1 . 1.665(7) ? As1 F4 . 1.669(9) ? As1 F3 . 1.700(7) ? N1 C1 . 1.449(8) ? N1 H1C . 0.9000 ? N1 H1D . 0.9000 ? C1 C1 5_565 1.514(12) ? C1 H1A . 0.9600 ? C1 H1B . 0.9600 ? 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As 0.0499 2.0058 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle N1 Ag1 N1 7_565 . 176.8(3) F2 As1 F2 . 7_565 83.9(8) F2 As1 F1 . 7_565 176.9(5) F2 As1 F1 7_565 7_565 96.0(6) F2 As1 F1 . . 96.0(6) F2 As1 F1 7_565 . 176.9(5) F1 As1 F1 7_565 . 84.0(8) F2 As1 F4 . . 91.4(5) F2 As1 F4 7_565 . 91.4(5) F1 As1 F4 7_565 . 91.7(5) F1 As1 F4 . . 91.7(5) F2 As1 F3 . . 89.3(4) F2 As1 F3 7_565 . 89.3(4) F1 As1 F3 7_565 . 87.5(4) F1 As1 F3 . . 87.5(4) F4 As1 F3 . . 178.9(5) C1 N1 Ag1 . . 118.3(4) C1 N1 H1C . . 107.6 Ag1 N1 H1C . . 107.6 C1 N1 H1D . . 108.1 Ag1 N1 H1D . . 107.6 H1C N1 H1D . . 107.2 N1 C1 C1 . 5_565 111.2(7) N1 C1 H1A . . 109.8 C1 C1 H1A 5_565 . 110.0 N1 C1 H1B . . 109.4 C1 C1 H1B 5_565 . 108.3 H1A C1 H1B . . 108.1 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 N1 H1C F2 2_564 0.90 2.27 3.047(9) 144.1 N1 H1D F1 5_566 0.90 2.33 3.126(9) 147.8 N1 H1D F2 . 0.90 2.60 3.270(12) 132.3 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_4 _geom_torsion N1 Ag1 N1 C1 7_565 . -135(5) Ag1 N1 C1 C1 . 5_565 52.7(8)