#------------------------------------------------------------------------------ #$Date: 2012-01-04 13:21:40 +0200 (Wed, 04 Jan 2012) $ #$Revision: 31986 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/21/60/2216062.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_2216062 loop_ _publ_author_name 'Wang, Yun Jie' 'Li, Hao Hong' 'Chen, Zhi Rong' 'Huang, Chang Cang' 'Liu, Ji Bo' _publ_section_title ; catena-Poly[1-ethyl-4-methylpyridinium [argentate(I)-di-\m-iodido]] ; _journal_coeditor_code LX2023 _journal_issue 11 _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first m2846 _journal_page_last m2847 _journal_volume 63 _journal_year 2007 _chemical_formula_iupac '(C8 H12 N) [Ag I2]' _chemical_formula_moiety 'C8 H12 N +, Ag I2 -' _chemical_formula_sum 'C8 H12 Ag I2 N' _chemical_formula_weight 483.86 _chemical_name_systematic ; catena-Poly[1-ethyl-4-methylpyridinium [argentate(I)-di-\m-iodido]] ; _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall P_4c_-2ab _symmetry_space_group_name_H-M P_42_b_c _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 8 _cell_length_a 18.205(3) _cell_length_b 18.205(3) _cell_length_c 7.371(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 18 _cell_measurement_theta_min 12 _cell_volume 2442.9(9) _computing_cell_refinement 'TEXRAY (Molecular Structure Corporation, 1999)' _computing_data_collection 'TEXRAY (Molecular Structure Corporation, 1999)' _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1999)' _computing_molecular_graphics 'ORTEX (McArdle, 1995)' _computing_publication_material 'SHELXL97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean None _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Rigaku Weissenberg IP' _diffrn_measurement_method 'scintillation counter' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'rotor target' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0531 _diffrn_reflns_av_sigmaI/netI 0.0386 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 21995 _diffrn_reflns_theta_full 27.48 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_min 3.16 _diffrn_standards_decay_% 'not measured' _diffrn_standards_interval_count 'not measured' _diffrn_standards_interval_time 'not measured' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 6.661 _exptl_absorpt_correction_T_max 0.250 _exptl_absorpt_correction_T_min 0.140 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(TEXRAY; Molecular Structure Corporation, 1999)' _exptl_crystal_colour Yellow _exptl_crystal_density_diffrn 2.631 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Club _exptl_crystal_F_000 1760 _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.20 _refine_diff_density_max 0.546 _refine_diff_density_min -0.754 _refine_ls_abs_structure_details 'Flack (1983)' _refine_ls_abs_structure_Flack 0.06(6) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.119 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 111 _refine_ls_number_reflns 2749 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.119 _refine_ls_R_factor_all 0.0454 _refine_ls_R_factor_gt 0.0362 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+1.1814P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0920 _refine_ls_wR_factor_ref 0.0964 _reflns_number_gt 2267 _reflns_number_total 2749 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file lx2023.cif _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times). '_geom_angle_publ_flag' value 'Yes' changed to 'yes' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (7 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2216062 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, z' '-x, -y, z' 'x+1/2, -y+1/2, z' '-y+1/2, -x+1/2, z+1/2' 'y, -x, z+1/2' '-y, x, z+1/2' 'y+1/2, x+1/2, z+1/2' loop_ _atom_site_type_symbol _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 I I1 0.38094(3) 0.99613(3) 1.14714(10) 0.05327(15) Uani d . 1 I I2 0.10725(3) 0.94396(3) 1.23364(12) 0.05458(15) Uani d . 1 Ag Ag1 0.5000 1.0000 0.8979(2) 0.0671(3) Uani d S 1 Ag Ag2 0.0000 1.0000 1.48388(18) 0.0665(3) Uani d S 1 N N 0.2267(4) 0.8906(4) 0.7893(8) 0.0460(15) Uani d . 1 C C1 0.1605(4) 0.8590(5) 0.7740(11) 0.055(2) Uani d . 1 H H1 0.1190 0.8872 0.7510 0.066 Uiso calc R 1 C C2 0.1552(5) 0.7847(5) 0.7928(12) 0.058(2) Uani d . 1 H H2 0.1092 0.7627 0.7835 0.069 Uiso calc R 1 C C3 0.2152(5) 0.7414(5) 0.8250(11) 0.053(2) Uani d . 1 C C4 0.2822(5) 0.7770(5) 0.8414(12) 0.054(2) Uani d . 1 H H4 0.3243 0.7499 0.8655 0.064 Uiso calc R 1 C C5 0.2870(4) 0.8504(5) 0.8227(11) 0.0485(18) Uani d . 1 H H5 0.3324 0.8735 0.8332 0.058 Uiso calc R 1 C C6 0.2094(7) 0.6606(6) 0.8389(15) 0.080(3) Uani d . 1 H H6A 0.1998 0.6471 0.9626 0.121 Uiso calc R 1 H H6B 0.2547 0.6386 0.8001 0.121 Uiso calc R 1 H H6C 0.1700 0.6436 0.7632 0.121 Uiso calc R 1 C C7 0.2338(5) 0.9718(5) 0.7626(14) 0.062(2) Uani d . 1 H H7A 0.1854 0.9936 0.7517 0.074 Uiso calc R 1 H H7B 0.2581 0.9935 0.8666 0.074 Uiso calc R 1 C C8 0.2772(7) 0.9867(5) 0.5952(15) 0.078(3) Uani d . 1 H H8A 0.2826 1.0388 0.5796 0.117 Uiso calc R 1 H H8B 0.2521 0.9664 0.4921 0.117 Uiso calc R 1 H H8C 0.3248 0.9645 0.6060 0.117 Uiso calc R 1 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 I1 0.0493(2) 0.0602(3) 0.0503(3) 0.0061(2) -0.0008(3) -0.0007(3) I2 0.0519(3) 0.0537(3) 0.0581(3) 0.0063(2) -0.0008(3) -0.0024(3) Ag1 0.0722(8) 0.0698(8) 0.0593(5) -0.0005(5) 0.000 0.000 Ag2 0.0693(7) 0.0660(7) 0.0641(6) -0.0027(8) 0.000 0.000 N 0.047(3) 0.047(3) 0.044(4) 0.006(3) 0.005(3) 0.000(3) C1 0.042(4) 0.066(5) 0.058(6) 0.005(4) 0.009(3) -0.008(4) C2 0.044(4) 0.066(5) 0.063(5) -0.014(4) 0.009(4) -0.008(4) C3 0.075(6) 0.050(4) 0.035(3) -0.013(4) -0.001(4) -0.001(3) C4 0.061(5) 0.044(4) 0.056(5) 0.008(4) -0.013(4) 0.001(4) C5 0.042(4) 0.052(4) 0.052(4) 0.004(3) -0.007(4) -0.003(4) C6 0.116(9) 0.056(6) 0.070(6) -0.010(6) -0.029(7) 0.008(5) C7 0.081(6) 0.042(4) 0.063(5) 0.010(4) -0.002(5) -0.004(4) C8 0.109(9) 0.049(5) 0.076(7) -0.011(5) -0.001(6) 0.009(4) 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' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 '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 _geom_angle_publ_flag I1 Ag1 I1 3_675 8_454 117.20(2) yes I1 Ag1 I1 3_675 . 99.45(6) yes I1 Ag1 I1 . 8_454 112.43(2) yes I1 Ag1 I1 8_454 5_664 99.13(6) yes I2 Ag2 I2 7_665 6_465 100.23(5) yes I2 Ag2 I2 6_465 . 114.310(10) yes I2 Ag2 I2 3_575 . 100.12(5) yes Ag1 I1 Ag1 . 5_665 80.71(2) ? Ag2 I2 Ag2 6_464 . 79.83(2) ? C1 N C5 . . 121.1(7) ? C1 N C7 . . 119.4(7) ? C5 N C7 . . 119.5(7) ? N C1 C2 . . 118.8(8) ? N C1 H1 . . 120.6 ? C2 C1 H1 . . 120.6 ? C1 C2 C3 . . 122.2(8) ? C1 C2 H2 . . 118.9 ? C3 C2 H2 . . 118.9 ? C2 C3 C4 . . 116.6(8) ? C2 C3 C6 . . 122.0(9) ? C4 C3 C6 . . 121.5(9) ? C5 C4 C3 . . 120.8(8) ? C5 C4 H4 . . 119.6 ? C3 C4 H4 . . 119.6 ? N C5 C4 . . 120.5(8) ? N C5 H5 . . 119.8 ? C4 C5 H5 . . 119.8 ? C3 C6 H6A . . 109.5 ? C3 C6 H6B . . 109.5 ? H6A C6 H6B . . 109.5 ? C3 C6 H6C . . 109.5 ? H6A C6 H6C . . 109.5 ? H6B C6 H6C . . 109.5 ? C8 C7 N . . 109.5(7) ? C8 C7 H7A . . 109.8 ? N C7 H7A . . 109.8 ? C8 C7 H7B . . 109.8 ? N C7 H7B . . 109.8 ? H7A C7 H7B . . 108.2 ? C7 C8 H8A . . 109.5 ? C7 C8 H8B . . 109.5 ? H8A C8 H8B . . 109.5 ? C7 C8 H8C . . 109.5 ? H8A C8 H8C . . 109.5 ? H8B C8 H8C . . 109.5 ? 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 I1 . 2.8420(10) yes Ag1 I1 8_454 2.8490(10) yes Ag2 I2 . 2.8730(10) yes Ag2 I2 7_665 2.8710(10) yes N C1 . 1.340(10) ? N C5 . 1.340(10) ? N C7 . 1.500(10) ? C1 C2 . 1.36(2) ? C1 H1 . 0.9300 ? C2 C3 . 1.370(10) ? C2 H2 . 0.9300 ? C3 C4 . 1.390(10) ? C3 C6 . 1.480(10) ? C4 C5 . 1.350(10) ? C4 H4 . 0.9300 ? C5 H5 . 0.9300 ? C6 H6A . 0.9600 ? C6 H6B . 0.9600 ? C6 H6C . 0.9600 ? C7 C8 . 1.490(15) ? C7 H7A . 0.9700 ? C7 H7B . 0.9700 ? C8 H8A . 0.9600 ? C8 H8B . 0.9600 ? C8 H8C . 0.9600 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA C7 H7B I1 0.97 3.05 3.930(10) 151.4 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 Ag1 I1 Ag1 I1 5_665 3_675 0.0 Ag1 I1 Ag1 I1 5_665 8_454 124.75(3) Ag1 I1 Ag1 I1 5_665 5_664 -121.36(4) Ag2 I2 Ag2 I2 6_464 7_665 -122.65(3) Ag2 I2 Ag2 I2 6_464 6_465 122.65(3) Ag2 I2 Ag2 I2 6_464 3_575 0.0 C7 N C1 C2 . . 177.9(8) C1 C2 C3 C6 . . -177.8(9) C6 C3 C4 C5 . . 177.9(9) C7 N C5 C4 . . -177.9(8) C1 N C7 C8 . . -113.0(9) C5 N C7 C8 . . 65.0(11)