#------------------------------------------------------------------------------ #$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/63/2006362.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_2006362 loop_ _publ_author_name 'Schimek, George L.' 'Kolis, Joseph W.' _publ_contact_author ; Joseph W. Kolis Department of Chemistry Clemson University Clemson, SC 29634-1905 U.S.A. ; _publ_section_title ; KAg~2~AsS~4~ ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 991 _journal_page_last 992 _journal_paper_doi 10.1107/S0108270197000450 _journal_volume 53 _journal_year 1997 _chemical_formula_moiety KAg2AsS4 _chemical_formula_sum 'Ag2 As K S4' _chemical_formula_weight 458.02 _space_group_IT_number 121 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall 'I -4 2' _symmetry_space_group_name_H-M 'I -4 2 m' _atom_type_scat_source 'International Tables (Cromer & Waber, 1974)' _audit_creation_method 'manual editing of form.cif' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 6.7504(5) _cell_length_b 6.7504 _cell_length_c 8.2650(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 295 _cell_measurement_theta_max 18.6 _cell_measurement_theta_min 7.2 _cell_volume 376.62(5) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1992) ; _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1993)' _computing_molecular_graphics TEXSAN _computing_structure_refinement TEXSAN _computing_structure_solution 'SHELXS-86 (Sheldrick, 1985)' _diffrn_ambient_temperature 295 _diffrn_measurement_device 'Rigaku AFC7R diffractometer' _diffrn_measurement_method \w--2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents .0746 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 732 _diffrn_reflns_theta_max 24.91 _diffrn_reflns_theta_min 1.50 _diffrn_standards_decay_% 0.05 _diffrn_standards_interval_count 100 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 11.096 _exptl_absorpt_correction_T_max 0.412 _exptl_absorpt_correction_T_min 0.330 _exptl_absorpt_correction_type 'empirical via \y scans (North, Phillips & Mathews, 1968)' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 4.038 _exptl_crystal_density_method 'not measured' _exptl_crystal_description polyhedron _exptl_crystal_F_000 420 _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.60 _refine_diff_density_min -0.75 _refine_ls_extinction_coef '37(3) x 10^-7^' _refine_ls_extinction_method 'Zachariasen type 2 Gaussian isotropic' _refine_ls_goodness_of_fit_obs 1.640 _refine_ls_hydrogen_treatment 'not applicable' _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 19 _refine_ls_number_reflns 117 _refine_ls_number_restraints 0 _refine_ls_R_factor_obs .0241 _refine_ls_shift/esd_max 0.006 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s(F~obs~)]^2^' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs .0217 _reflns_number_observed 117 _reflns_number_total 120 _reflns_observed_criterion I>2\s(I) _cod_data_source_file br1149.cif _cod_data_source_block BD0330 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 1/[\s(F~obs~)]^2^' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s(F~obs~)]^2^'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 376.61(8) _cod_original_formula_sum 'S4 K As Ag2' _cod_database_code 2006362 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, +z' ' -x, +y, -z' ' +x, -y, -z' ' -y, +x, -z' ' +y, -x, -z' ' +y, +x, +z' ' -y, -x, +z' ' 0.5+x, 0.5+y, 0.5+z' ' 0.5-x, 0.5-y, 0.5+z' ' 0.5-x, 0.5+y, 0.5-z' ' 0.5+x, 0.5-y, 0.5-z' ' 0.5-y, 0.5+x, 0.5-z' ' 0.5+y, 0.5-x, 0.5-z' ' 0.5+y, 0.5+x, 0.5+z' ' 0.5-y, 0.5-x, 0.5+z' 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 _atom_site_aniso_type_symbol Ag1 .0287(6) .0287 .055(2) .0000 .0000 .0000 Ag Ag1' .060(6) .020(4) .047(6) -.026(5) .0000 .0000 Ag As1 .0147(5) .0147 .0186(6) .0000 .0000 .0000 As K1 .0300(10) .030 .035(2) .0000 .0000 .0000 K S1 .0197(6) .0197 .0304(9) .0010(10) -.0050 .0050(7) S loop_ _atom_site_label _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_calc_flag _atom_site_refinement_flags _atom_site_occupancy Ag1 0 .5000 .25 .0373(7) Uani d ST .80 Ag1' 0 .5000 .3030(10) .043(5) Uani d ST .10 As1 0 0 .5 .0160(3) Uani d ST 1.00 K1 0 0 0 .0315(9) Uani d ST 1.00 S1 -.1878(2) .1878 .3529(2) .0233(5) Uani d ST 1.00 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 -2 0 3 -1 2 0 0 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 S1 Ag1 S1 . 14_455 96.14(2)x4 yes S1 Ag1 S1 . 2_565 141.84(7)x2 yes S1 Ag1' S1 . 14_455 94.40(9)x4 yes S1 Ag1' S1 14_455 13_555 124.7(4) yes S1 Ag1' S1 . 2_565 161.0(5) yes S1 As1 S1 . 6_556 108.35(5)x4 yes S1 As1 S1 . 2_555 111.7(1)x2 yes S1 K1 S1 14_445 9_544 98.20(2)x4 yes S1 K1 S1 . 14_445 71.23(2)x8 yes S1 K1 S1 . 9_544 143.77(6)x4 yes S1 K1 S1 . 10_454 80.61(2)x4 yes S1 K1 S1 14_445 13_555 135.62(6)x2 yes S1 K1 S1 . 6_555 136.53(4)x4 yes S1 K1 S1 . 2_555 63.16(7)x2 yes Ag1 S1 Ag1 . 11_445 133.02(7) yes Ag1 S1 As1 . . 111.85(5) yes Ag1' S1 Ag1' . 11_445 134.03(9) yes Ag1' S1 As1 . . 106.8(2) yes Ag1 S1 K1 . 9_455 84.97(5) yes Ag1 S1 K1 . . 80.85(4) yes Ag1' S1 K1 . . 89.1(2) yes Ag1' S1 K1 . 9_455 80.9(1) yes As1 S1 K1 . 9_455 123.68(7) yes As1 S1 K1 . . 92.55(7) yes K1 S1 K1 . 9_455 143.77(6) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ag1 K1 . . 3.9574(1) ? Ag1' K1 . . 3.747(5) ? Ag1 Ag1' . . 0.44(1) ? Ag1 S1 . . 2.6023(7)x4 yes Ag1' S1 . . 2.494(2)x2 yes Ag1' S1 . 14_455 2.777(6)x2 yes As1 S1 . . 2.166(2)x4 yes K1 S1 . 9_544 3.218(2)x4 yes K1 S1 . . 3.424(2)x4 yes