#------------------------------------------------------------------------------ #$Date: 2020-12-05 07:26:19 +0200 (Sat, 05 Dec 2020) $ #$Revision: 259553 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/22/2022291.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_2022291 loop_ _publ_author_name 'Stoyko, Stanislav S.' 'Craig, Andrew J.' 'Kotchey, Joshua W.' 'Aitken, Jennifer A.' _publ_section_title ; Synthesis, crystal structure, and electronic structure of Li2PbSiS4: a quaternary thiosilicate with a compressed chalcopyrite-like structure ; _journal_coeditor_code KU3266 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C Structural Chemistry' _journal_paper_doi 10.1107/S2053229620015338 _journal_volume 77 _journal_year 2021 _chemical_formula_iupac 'Li2 Pb Si S4' _chemical_formula_sum 'Li2 Pb S4 Si' _chemical_formula_weight 377.40 _chemical_name_common 'lithium lead silicon sulfide' _chemical_name_systematic ; Dilithium lead silicon tetrasulfide ; _space_group_crystal_system tetragonal _space_group_IT_number 121 _space_group_name_Hall 'I -4 2' _space_group_name_H-M_alt 'I -4 2 m' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 6.46180(10) _cell_length_b 6.46180(10) _cell_length_c 7.7333(2) _cell_measurement_reflns_used 1002 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 25.4165 _cell_measurement_theta_min 4.0915 _cell_volume 322.903(11) _computing_cell_refinement ; SAINT (Bruker, 2012) ; _computing_data_collection ; APEX2 (Bruker, 2012) ; _computing_data_reduction ; SAINT (Bruker, 2012) ; _computing_molecular_graphics ; shelXle (H\"ubschle et al., 2011) and CrystalMaker (Palmer, 2014) ; _computing_publication_material ; publCIF (Westrip, 2010) ; _computing_structure_refinement ; SHELXL2018 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXS2018 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker SMART APEXII' _diffrn_measurement_method '\f and \w Scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0413 _diffrn_reflns_av_unetI/netI 0.0293 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 1559 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.486 _diffrn_reflns_theta_min 4.110 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 27.465 _exptl_absorpt_correction_T_max 0.4352 _exptl_absorpt_correction_T_min 0.2948 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Sheldrick, 1996) ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 3.882 _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'square plate' _exptl_crystal_F_000 332 _exptl_crystal_size_max 0.059 _exptl_crystal_size_mid 0.055 _exptl_crystal_size_min 0.022 _refine_diff_density_max 0.436 _refine_diff_density_min -0.457 _refine_ls_abs_structure_details ; Refined as an inversion twin ; _refine_ls_abs_structure_Flack 0.062(15) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.011 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 14 _refine_ls_number_reflns 236 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.011 _refine_ls_R_factor_all 0.0157 _refine_ls_R_factor_gt 0.0155 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0278 _refine_ls_wR_factor_ref 0.0278 _reflns_number_gt 235 _reflns_number_total 236 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ku3266sup1.cif _cod_data_source_block I _cod_original_cell_volume 322.903(13) _cod_database_code 2022291 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.294 _shelx_estimated_absorpt_t_max 0.583 _shelx_hkl_file ; -1 -2 -11 11.55 8.28 1 -2 -11 3.35 5.99 -2 -1 -11 8.41 7.72 0 -1 -11 8.22 7.01 2 -1 -11 7.70 6.27 -3 0 -11 -0.17 6.34 -1 0 -11 5.71 7.72 1 0 -11 7.45 7.46 -2 1 -11 6.37 4.80 -1 2 -11 7.61 5.38 1 2 -11 12.96 10.33 -2 -4 -10 25.18 9.71 0 -4 -10 10.58 7.85 2 -4 -10 8.35 5.90 -3 -3 -10 7.77 6.81 -1 -3 -10 41.67 10.82 1 -3 -10 23.71 7.95 3 -3 -10 0.57 4.55 -4 -2 -10 24.60 9.55 -2 -2 -10 3.47 5.87 0 -2 -10 66.78 12.92 2 -2 -10 10.61 5.79 4 -2 -10 11.71 6.33 -3 -1 -10 38.15 10.92 -1 -1 -10 37.46 10.87 1 -1 -10 42.43 10.14 3 -1 -10 28.48 8.31 5 -1 -10 6.86 6.64 -4 0 -10 20.09 5.93 -2 0 -10 76.23 14.70 0 0 -10 7.99 6.23 2 0 -10 59.18 11.11 4 0 -10 36.42 11.42 -3 1 -10 38.97 7.34 -1 1 -10 36.21 7.16 1 1 -10 29.01 9.87 -4 2 -10 24.50 10.56 -2 2 -10 16.74 6.57 0 2 -10 66.02 11.53 -1 3 -10 45.31 9.27 1 3 -10 43.87 9.85 3 3 -10 5.60 5.36 0 4 -10 20.58 7.31 -1 -6 -9 8.52 8.09 1 -6 -9 6.38 10.98 -2 -5 -9 1.56 6.09 0 -5 -9 31.50 9.43 2 -5 -9 5.08 6.05 -3 -4 -9 9.19 7.44 -1 -4 -9 10.87 6.67 1 -4 -9 18.34 7.35 3 -4 -9 3.09 5.27 -4 -3 -9 2.13 5.54 -2 -3 -9 44.16 11.83 0 -3 -9 3.58 4.55 2 -3 -9 27.19 7.91 4 -3 -9 9.15 5.85 -5 -2 -9 -3.30 5.18 -3 -2 -9 21.75 8.29 -1 -2 -9 8.26 5.39 1 -2 -9 13.74 6.17 3 -2 -9 31.91 8.42 5 -2 -9 -0.26 3.74 -6 -1 -9 9.77 8.43 -4 -1 -9 25.96 8.78 -2 -1 -9 9.29 7.02 0 -1 -9 43.86 10.06 2 -1 -9 20.99 6.25 4 -1 -9 10.21 5.52 6 -1 -9 9.82 6.19 -5 0 -9 46.82 7.84 -3 0 -9 -0.06 2.95 -1 0 -9 41.37 10.77 1 0 -9 41.98 8.84 3 0 -9 1.81 4.05 5 0 -9 31.28 8.97 -6 1 -9 22.85 10.44 -4 1 -9 16.28 5.12 -2 1 -9 22.69 5.51 0 1 -9 48.71 7.34 2 1 -9 10.32 5.55 -5 2 -9 2.01 3.27 -3 2 -9 49.01 7.63 -1 2 -9 13.35 4.31 1 2 -9 9.79 5.22 -4 3 -9 13.02 5.45 -2 3 -9 45.58 8.98 0 3 -9 0.52 2.97 2 3 -9 50.03 10.33 4 3 -9 11.51 6.85 -3 4 -9 8.73 4.28 -1 4 -9 15.77 5.36 1 4 -9 34.06 8.37 3 4 -9 5.59 5.03 -2 5 -9 2.77 3.46 0 5 -9 33.25 7.59 -1 6 -9 16.08 4.15 -1 -7 -8 30.64 10.39 1 -7 -8 18.90 9.16 -4 -6 -8 25.80 10.00 -2 -6 -8 38.56 11.38 0 -6 -8 42.90 10.28 2 -6 -8 26.04 9.55 -5 -5 -8 5.09 7.49 -3 -5 -8 31.42 10.89 -1 -5 -8 35.83 9.78 1 -5 -8 46.21 10.73 3 -5 -8 33.35 10.40 -4 -4 -8 47.26 11.70 -2 -4 -8 45.53 11.34 0 -4 -8 49.97 9.89 2 -4 -8 83.17 13.34 4 -4 -8 43.05 10.13 -5 -3 -8 30.85 9.67 -3 -3 -8 27.74 8.91 -1 -3 -8 52.95 10.51 1 -3 -8 67.48 11.02 3 -3 -8 53.63 10.45 5 -3 -8 41.89 10.12 -6 -2 -8 30.05 9.93 -4 -2 -8 49.75 11.41 -2 -2 -8 99.88 14.98 0 -2 -8 80.41 11.67 2 -2 -8 77.75 11.83 4 -2 -8 63.42 10.95 -5 -1 -8 31.65 6.43 -3 -1 -8 67.77 13.01 -1 -1 -8 144.99 14.28 1 -1 -8 98.32 13.13 3 -1 -8 65.00 10.07 5 -1 -8 34.75 8.29 -6 0 -8 27.48 6.18 -4 0 -8 52.55 7.37 -2 0 -8 103.25 9.26 0 0 -8 87.56 12.64 2 0 -8 89.13 12.12 4 0 -8 57.22 9.78 -5 1 -8 55.07 7.99 -3 1 -8 82.49 9.23 -1 1 -8 103.71 9.27 1 1 -8 142.08 9.22 3 1 -8 67.29 10.57 -6 2 -8 31.60 6.12 -4 2 -8 64.75 8.04 -2 2 -8 75.92 8.66 0 2 -8 99.27 8.89 2 2 -8 91.47 12.45 -5 3 -8 21.64 4.84 -3 3 -8 39.60 6.09 -1 3 -8 71.14 10.30 1 3 -8 70.62 10.77 3 3 -8 55.72 10.34 5 3 -8 23.99 10.51 -4 4 -8 37.85 6.98 -2 4 -8 65.24 9.49 0 4 -8 58.93 9.64 2 4 -8 61.40 7.44 4 4 -8 60.86 8.18 6 4 -8 23.19 11.47 -3 5 -8 30.50 5.20 -1 5 -8 55.03 6.40 1 5 -8 31.44 5.43 3 5 -8 33.64 6.18 5 5 -8 17.73 10.03 -2 6 -8 29.10 8.77 0 6 -8 21.62 4.14 2 6 -8 40.49 5.92 4 6 -8 34.45 16.86 -1 7 -8 22.50 8.92 1 7 -8 26.86 9.54 0 -7 -7 21.93 8.21 2 -7 -7 5.82 6.27 -3 -6 -7 19.31 8.61 -1 -6 -7 14.54 7.38 1 -6 -7 17.53 6.95 3 -6 -7 24.88 8.92 -6 -5 -7 11.51 8.00 -4 -5 -7 11.87 7.36 -2 -5 -7 58.58 12.30 0 -5 -7 5.78 4.56 2 -5 -7 61.19 11.84 4 -5 -7 18.16 7.74 -5 -4 -7 15.93 7.69 -3 -4 -7 30.56 9.02 -1 -4 -7 44.93 9.42 1 -4 -7 34.26 8.40 3 -4 -7 43.84 9.48 -6 -3 -7 33.14 9.65 -4 -3 -7 34.98 8.76 -2 -3 -7 11.30 5.95 0 -3 -7 152.33 14.20 2 -3 -7 5.00 3.87 -7 -2 -7 2.58 4.22 -5 -2 -7 61.01 12.36 -3 -2 -7 12.77 6.10 -1 -2 -7 85.85 12.50 1 -2 -7 74.25 10.57 3 -2 -7 5.37 3.62 -6 -1 -7 11.68 4.52 -4 -1 -7 50.69 6.99 -2 -1 -7 90.38 13.77 0 -1 -7 27.39 6.06 2 -1 -7 110.59 10.47 -7 0 -7 22.13 5.83 -5 0 -7 -0.44 2.37 -3 0 -7 143.73 10.17 -1 0 -7 39.50 5.42 1 0 -7 44.64 7.59 3 0 -7 138.27 12.43 -6 1 -7 22.90 5.46 -4 1 -7 38.39 6.07 -2 1 -7 103.48 8.65 0 1 -7 40.28 5.31 2 1 -7 88.49 7.51 4 1 -7 57.35 6.42 6 1 -7 10.55 6.96 8 1 -7 20.53 14.04 -7 2 -7 8.90 7.50 -5 2 -7 56.14 7.43 -3 2 -7 10.90 3.38 -1 2 -7 97.72 8.07 1 2 -7 78.96 5.71 3 2 -7 13.98 3.85 5 2 -7 47.17 10.58 7 2 -7 6.68 6.98 -6 3 -7 33.76 5.29 -4 3 -7 43.26 5.86 -2 3 -7 8.45 2.26 0 3 -7 141.98 8.86 2 3 -7 14.14 3.54 4 3 -7 31.37 6.03 6 3 -7 24.74 6.32 -5 4 -7 15.94 3.23 -3 4 -7 33.48 4.69 -1 4 -7 35.90 5.02 1 4 -7 56.96 6.36 3 4 -7 35.91 6.09 5 4 -7 9.41 4.80 -4 5 -7 15.34 6.69 -2 5 -7 64.79 5.65 0 5 -7 3.70 2.28 2 5 -7 63.23 7.31 4 5 -7 13.97 4.98 -3 6 -7 25.39 8.43 -1 6 -7 27.20 7.78 1 6 -7 10.51 3.16 3 6 -7 29.75 5.39 -2 7 -7 7.36 6.43 0 7 -7 19.12 7.81 2 7 -7 -3.59 5.58 -1 -7 -6 29.79 8.79 1 -7 -6 29.69 8.44 3 -7 -6 67.05 13.67 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-5 32.16 8.29 -3 -4 -5 64.12 10.93 -1 -4 -5 101.78 10.60 -8 -3 -5 4.62 5.86 -6 -3 -5 41.05 9.67 -4 -3 -5 72.08 11.13 -2 -3 -5 62.03 10.23 0 -3 -5 160.67 12.68 4 -3 -5 61.76 8.90 6 -3 -5 41.03 9.04 8 -3 -5 6.57 6.67 -7 -2 -5 37.93 7.10 -5 -2 -5 51.88 6.91 -3 -2 -5 60.38 6.82 -1 -2 -5 193.09 13.91 1 -2 -5 144.22 12.56 3 -2 -5 94.10 8.55 5 -2 -5 67.97 10.36 7 -2 -5 18.76 7.65 -8 -1 -5 20.42 5.74 -6 -1 -5 74.27 8.63 -4 -1 -5 102.26 8.69 -2 -1 -5 193.67 10.26 0 -1 -5 130.80 7.35 6 -1 -5 35.34 9.19 8 -1 -5 28.50 10.44 -7 0 -5 22.72 5.29 -5 0 -5 39.66 5.89 -3 0 -5 157.48 9.39 -1 0 -5 136.45 5.65 1 0 -5 138.27 5.67 3 0 -5 144.88 9.10 5 0 -5 43.69 10.03 7 0 -5 18.71 8.69 -8 1 -5 17.01 4.61 -6 1 -5 37.67 6.02 -4 1 -5 150.12 14.02 -2 1 -5 153.35 7.22 0 1 -5 138.02 5.91 2 1 -5 200.63 7.54 4 1 -5 95.87 8.49 6 1 -5 65.34 12.92 8 1 -5 11.14 7.98 -7 2 -5 17.44 3.94 -5 2 -5 71.48 6.64 -3 2 -5 84.97 5.07 -1 2 -5 150.28 7.15 1 2 -5 205.67 7.55 3 2 -5 64.69 6.84 5 2 -5 54.97 6.95 7 2 -5 28.69 9.23 -8 3 -5 3.60 5.97 -6 3 -5 44.61 4.56 -4 3 -5 53.33 5.18 -2 3 -5 85.24 4.67 0 3 -5 146.05 6.45 2 3 -5 67.99 6.35 4 3 -5 69.56 7.43 6 3 -5 30.80 5.83 8 3 -5 5.68 4.46 -7 4 -5 34.00 8.82 -5 4 -5 27.83 6.82 -3 4 -5 52.29 3.94 1 4 -5 106.23 7.19 3 4 -5 76.26 7.73 5 4 -5 39.56 6.23 7 4 -5 12.14 4.59 -6 5 -5 9.30 5.30 -4 5 -5 27.69 7.35 -2 5 -5 69.11 10.58 0 5 -5 33.00 4.02 2 5 -5 59.57 6.53 4 5 -5 36.23 5.80 6 5 -5 7.30 4.01 -3 6 -5 45.37 9.77 -1 6 -5 43.54 9.08 1 6 -5 79.58 12.18 3 6 -5 31.85 4.99 5 6 -5 7.13 3.59 -4 7 -5 26.66 8.57 -2 7 -5 23.62 7.67 0 7 -5 20.70 7.35 2 7 -5 31.67 9.95 4 7 -5 17.44 9.10 -3 8 -5 4.01 5.85 -1 8 -5 18.59 7.31 1 8 -5 11.78 7.35 3 8 -5 -0.80 6.49 1 -9 -4 22.06 7.92 1 -7 -4 102.77 12.86 3 -7 -4 21.89 7.60 -2 -6 -4 143.22 14.48 0 -6 -4 53.47 8.65 2 -6 -4 168.02 14.71 -5 -5 -4 18.91 6.57 -3 -5 -4 198.34 17.15 -1 -5 -4 110.37 10.18 1 -5 -4 90.44 9.96 3 -5 -4 204.09 20.05 5 -5 -4 19.83 6.27 7 -5 -4 42.54 10.56 -6 -4 -4 78.25 12.37 -4 -4 -4 133.09 13.73 -2 -4 -4 242.88 17.54 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7.77 2 2 6 258.84 12.54 4 2 6 92.91 7.88 6 2 6 25.41 7.22 -7 3 6 72.02 12.83 -5 3 6 12.38 5.85 -3 3 6 271.13 13.58 -1 3 6 114.06 11.05 1 3 6 103.50 10.52 3 3 6 267.04 12.63 5 3 6 20.33 4.24 7 3 6 56.95 10.48 -6 4 6 68.71 12.64 -4 4 6 52.20 9.95 -2 4 6 100.86 10.67 0 4 6 127.00 12.55 2 4 6 87.41 12.54 4 4 6 60.01 11.29 6 4 6 40.61 6.65 -5 5 6 107.85 15.87 -3 5 6 13.15 6.32 -1 5 6 129.65 14.20 1 5 6 140.50 17.37 3 5 6 12.87 6.54 5 5 6 112.40 16.22 -2 6 6 22.40 7.98 0 6 6 105.31 16.24 2 6 6 36.42 10.10 4 6 6 31.85 9.42 6 6 6 24.54 9.56 -1 7 6 33.20 9.68 1 7 6 35.59 9.96 3 7 6 56.32 12.11 -2 8 6 47.95 12.11 0 8 6 2.56 6.08 -2 -7 7 5.99 5.79 0 -7 7 17.86 7.08 2 -7 7 6.26 5.58 -5 -6 7 -1.50 5.74 -3 -6 7 26.35 8.41 -1 -6 7 20.22 7.30 1 -6 7 15.16 6.19 5 -6 7 0.28 4.86 -6 -5 7 3.76 7.75 -4 -5 7 12.21 6.09 -2 -5 7 59.00 10.96 0 -5 7 2.72 3.82 2 -5 7 58.52 9.98 6 -5 7 5.28 5.81 -5 -4 7 11.20 4.84 -3 -4 7 36.81 6.03 -1 -4 7 38.48 5.96 1 -4 7 57.91 9.23 3 -4 7 19.47 5.78 5 -4 7 2.29 4.02 -6 -3 7 28.96 8.83 -4 -3 7 29.02 5.60 -2 -3 7 5.97 2.85 0 -3 7 150.06 9.65 2 -3 7 13.12 3.49 4 -3 7 32.16 6.90 -5 -2 7 61.48 7.47 -3 -2 7 6.84 3.40 -1 -2 7 103.16 7.66 1 -2 7 84.54 7.24 3 -2 7 17.90 3.85 -6 -1 7 19.19 6.29 -4 -1 7 36.13 5.59 -2 -1 7 112.69 8.05 0 -1 7 41.59 5.23 2 -1 7 84.29 7.29 4 -1 7 58.47 6.70 6 -1 7 14.08 7.72 -7 0 7 34.97 10.17 -5 0 7 2.77 2.18 -3 0 7 138.38 9.12 -1 0 7 39.49 5.10 1 0 7 41.63 5.15 3 0 7 145.03 9.58 5 0 7 5.03 4.51 7 0 7 31.08 9.77 -6 1 7 15.63 6.75 -4 1 7 59.19 6.35 -2 1 7 85.27 6.14 0 1 7 38.10 4.74 2 1 7 100.74 7.36 4 1 7 40.21 5.77 6 1 7 19.67 7.38 -7 2 7 -1.40 4.50 -5 2 7 65.36 11.30 -3 2 7 14.51 4.80 -1 2 7 89.69 11.34 1 2 7 106.17 6.52 3 2 7 6.79 2.69 5 2 7 66.18 7.66 -6 3 7 35.19 9.65 -4 3 7 40.15 8.81 -2 3 7 14.73 5.26 0 3 7 152.42 13.82 2 3 7 9.76 4.59 4 3 7 35.33 4.93 6 3 7 25.87 6.61 -5 4 7 11.51 6.44 -3 4 7 26.18 7.26 -1 4 7 43.67 8.34 1 4 7 27.83 7.49 3 4 7 40.35 9.06 5 4 7 4.95 6.09 -2 5 7 90.76 13.41 0 5 7 7.02 5.05 2 5 7 70.77 13.23 4 5 7 9.58 6.34 -1 6 7 14.46 7.53 1 6 7 6.87 7.00 3 6 7 30.43 9.60 5 6 7 6.99 7.31 -2 7 7 0.42 6.24 0 7 7 20.65 8.92 2 7 7 1.64 5.52 1 -7 8 30.36 8.97 -2 -6 8 35.69 9.33 0 -6 8 27.55 8.32 2 -6 8 33.69 9.21 -5 -5 8 17.46 7.67 -3 -5 8 27.13 8.67 -1 -5 8 44.08 9.94 1 -5 8 37.86 8.66 3 -5 8 36.50 8.63 -4 -4 8 47.60 7.97 -2 -4 8 58.86 7.75 0 -4 8 70.52 11.32 2 -4 8 55.80 9.90 -5 -3 8 37.18 6.44 -3 -3 8 43.67 6.92 -1 -3 8 87.24 8.85 1 -3 8 53.09 6.74 3 -3 8 37.95 7.57 -6 -2 8 25.68 8.25 -4 -2 8 73.58 8.62 -2 -2 8 82.86 8.78 0 -2 8 83.32 8.31 2 -2 8 92.33 8.69 4 -2 8 52.61 7.32 -5 -1 8 37.39 5.75 -3 -1 8 84.55 8.83 -1 -1 8 99.40 8.14 1 -1 8 135.40 8.94 3 -1 8 71.15 7.92 5 -1 8 25.48 8.94 -6 0 8 38.55 9.94 -4 0 8 57.42 6.11 -2 0 8 86.04 8.63 0 0 8 97.77 7.62 2 0 8 96.23 9.04 4 0 8 58.61 7.54 6 0 8 39.05 10.52 -7 1 8 27.29 9.65 -3 1 8 61.89 9.76 -1 1 8 131.87 8.57 1 1 8 93.03 8.09 3 1 8 72.03 7.72 5 1 8 48.42 7.54 -6 2 8 24.74 8.46 -4 2 8 56.66 9.41 -2 2 8 103.07 12.52 0 2 8 98.10 12.25 2 2 8 81.97 7.05 4 2 8 70.41 7.41 6 2 8 26.88 7.16 -3 3 8 58.76 10.06 -1 3 8 63.96 10.89 1 3 8 74.49 11.24 3 3 8 55.98 9.99 5 3 8 33.75 5.28 -2 4 8 45.18 9.20 0 4 8 60.96 10.47 2 4 8 70.05 11.67 4 4 8 44.04 10.50 -3 5 8 42.16 10.33 -1 5 8 32.21 9.09 1 5 8 44.98 10.48 3 5 8 42.65 11.08 5 5 8 6.96 7.57 -2 6 8 31.58 10.47 0 6 8 24.76 9.23 2 6 8 21.13 9.63 -1 7 8 13.09 9.20 1 -6 9 8.72 6.40 -2 -5 9 2.09 5.40 0 -5 9 43.24 10.41 2 -5 9 2.16 4.85 -5 -4 9 8.74 8.20 -3 -4 9 11.24 5.04 -1 -4 9 17.39 5.03 1 -4 9 26.90 7.75 3 -4 9 7.86 4.92 -4 -3 9 11.86 4.75 -2 -3 9 42.09 6.93 0 -3 9 1.08 2.58 2 -3 9 49.31 6.85 -5 -2 9 1.67 3.32 -3 -2 9 42.11 7.19 -1 -2 9 19.91 4.75 1 -2 9 12.82 3.70 3 -2 9 45.63 6.93 5 -2 9 4.17 6.41 -4 -1 9 18.71 4.68 -2 -1 9 15.75 4.44 0 -1 9 51.08 6.93 2 -1 9 7.63 3.34 4 -1 9 17.03 4.76 -3 0 9 1.12 2.29 -1 0 9 46.43 6.37 1 0 9 48.52 6.65 3 0 9 0.87 2.57 5 0 9 40.95 10.74 -4 1 9 26.55 7.06 -2 1 9 16.44 5.55 0 1 9 49.59 6.09 2 1 9 13.84 3.86 4 1 9 17.45 4.46 -3 2 9 52.66 9.93 -1 2 9 13.79 5.45 1 2 9 12.37 5.47 3 2 9 41.52 5.77 5 2 9 0.67 2.63 -2 3 9 52.31 10.39 0 3 9 -2.56 3.16 2 3 9 34.62 8.46 4 3 9 14.30 6.60 -3 4 9 9.71 5.84 -1 4 9 29.39 7.82 1 4 9 16.18 6.64 3 4 9 6.23 5.77 5 4 9 7.59 10.04 -2 5 9 4.91 6.09 0 5 9 45.71 10.64 2 5 9 3.13 5.55 -1 6 9 25.85 10.22 -2 -4 10 16.11 5.49 0 -4 10 21.99 5.67 2 -4 10 26.83 7.64 -3 -3 10 3.66 5.60 -1 -3 10 37.04 6.85 1 -3 10 46.71 7.28 3 -3 10 6.49 4.00 -4 -2 10 18.26 7.39 -2 -2 10 12.13 4.39 0 -2 10 77.41 9.08 2 -2 10 11.53 4.12 4 -2 10 38.19 11.82 -3 -1 10 48.22 7.21 -1 -1 10 40.00 6.71 1 -1 10 26.87 5.63 3 -1 10 37.33 6.44 -4 0 10 15.45 7.02 -2 0 10 76.92 8.30 0 0 10 5.42 3.27 2 0 10 56.90 7.65 4 0 10 9.63 4.31 -3 1 10 41.29 9.21 -1 1 10 26.10 7.50 1 1 10 33.24 5.42 3 1 10 40.50 6.71 -2 2 10 9.83 5.51 0 2 10 70.28 11.83 2 2 10 12.37 6.17 4 2 10 16.81 6.86 -3 3 10 -0.18 5.15 -1 3 10 40.20 9.88 1 3 10 45.16 10.15 3 3 10 6.59 5.29 -2 4 10 16.37 7.38 0 4 10 20.57 7.32 2 4 10 12.66 7.40 -1 -2 11 4.10 5.11 1 -2 11 9.02 5.95 -2 -1 11 10.38 6.54 0 -1 11 10.00 4.58 2 -1 11 13.42 6.18 -3 0 11 12.86 6.93 -1 0 11 8.11 4.29 1 0 11 9.76 4.04 3 0 11 0.20 4.70 -2 1 11 14.21 7.14 0 1 11 8.70 5.68 2 1 11 11.39 6.01 -3 2 11 5.33 9.11 -1 2 11 11.54 6.35 1 2 11 6.14 5.97 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 30925 _shelx_res_file ; TITL Li2PbSiS4 in I-42m Li2PbSiS4.res created by SHELXL-2018/3 at 19:31:51 on 01-Jun-2020 CELL 0.71073 6.46180 6.46180 7.73330 90.0000 90.0000 90.0000 ZERR 2.00 0.00010 0.00010 0.00020 0.0000 0.0000 0.0000 LATT -2 SYMM -X, -Y, Z SYMM Y, -X, -Z SYMM -Y, X, -Z SYMM -X, Y, -Z SYMM X, -Y, -Z SYMM -Y, -X, Z SYMM Y, X, Z SFAC LI SI S PB UNIT 4 2 8 2 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP 23 SIZE 0.022 0.055 0.059 L.S. 4 ACTA BOND CONN 8 2.0 $PB FMAP 2 SHEL 999 0.74 PLAN 20 TWIN WGHT 0.000000 BASF 0.06169 FVAR 0.16681 LI 1 0.000000 0.500000 0.250000 10.25000 0.01580 0.01580 = 0.03903 0.00000 0.00000 0.00000 PB 4 0.000000 0.000000 0.500000 10.12500 0.02467 0.02467 = 0.02899 0.00000 0.00000 0.00000 SI 2 0.000000 0.000000 0.000000 10.12500 0.00859 0.00859 = 0.01214 0.00000 0.00000 0.00000 S 3 0.190907 0.190907 0.156941 10.50000 0.01257 0.01257 = 0.01672 -0.00181 -0.00181 -0.00300 HKLF 4 REM Li2PbSiS4 in I-42m REM wR2 = 0.0278, GooF = S = 1.011, Restrained GooF = 1.011 for all data REM R1 = 0.0155 for 235 Fo > 4sig(Fo) and 0.0157 for all 236 data REM 14 parameters refined using 0 restraints END WGHT 0.0000 0.0000 REM Highest difference peak 0.436, deepest hole -0.457, 1-sigma level 0.114 Q1 1 0.0000 0.0000 0.3260 10.25000 0.05 0.44 Q2 1 0.0026 0.0567 0.4661 11.00000 0.05 0.40 Q3 1 0.2525 0.1358 -0.0031 11.00000 0.05 0.40 Q4 1 0.1245 0.1245 0.2694 10.50000 0.05 0.35 Q5 1 0.1036 0.1036 0.6059 10.50000 0.05 0.32 Q6 1 0.1117 0.1117 -0.1204 10.50000 0.05 0.32 Q7 1 0.0014 0.2602 0.0425 11.00000 0.05 0.30 Q8 1 0.1083 0.1083 0.1211 10.50000 0.05 0.29 Q9 1 0.1059 0.0016 0.2226 11.00000 0.05 0.28 Q10 1 0.1086 0.1086 0.3914 10.50000 0.05 0.27 Q11 1 0.0002 0.6228 0.2979 11.00000 0.05 0.27 Q12 1 0.3791 0.3791 0.2420 10.50000 0.05 0.27 Q13 1 0.0000 0.0000 -0.1343 10.25000 0.05 0.26 Q14 1 -0.1964 0.6339 0.4030 11.00000 0.05 0.25 Q15 1 0.0440 0.1497 0.0711 11.00000 0.05 0.25 Q16 1 0.2357 0.0588 0.1846 11.00000 0.05 0.24 Q17 1 0.2020 0.6576 0.0849 11.00000 0.05 0.23 Q18 1 0.0773 0.3042 0.1786 11.00000 0.05 0.22 Q19 1 0.0714 0.1469 0.1350 11.00000 0.05 0.22 Q20 1 0.0238 0.1891 0.1629 11.00000 0.05 0.21 ; _shelx_res_checksum 90975 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' '-x, y, -z' 'x, -y, -z' '-y, -x, z' 'y, x, z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-y+1/2, -x+1/2, 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_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Li Li 0.000000 0.500000 0.250000 0.024(3) Uani d 1 . . Pb Pb 0.000000 0.000000 0.500000 0.02611(17) Uani d 1 . . Si Si 0.000000 0.000000 0.000000 0.0098(6) Uani d 1 . . S S 0.19091(19) 0.19091(19) 0.1569(2) 0.0140(4) Uani d 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 Li 0.016(4) 0.016(4) 0.039(8) 0.000 0.000 0.000 Pb 0.0247(2) 0.0247(2) 0.0290(3) 0.000 0.000 0.000 Si 0.0086(8) 0.0086(8) 0.0121(13) 0.000 0.000 0.000 S 0.0126(5) 0.0126(5) 0.0167(9) -0.0030(7) -0.0018(5) -0.0018(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pb Pb -3.3944 10.1111 '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 S Li S 12 11_455 145.91(8) ? S Li S 12 2_565 94.93(2) ? S Li S 11_455 2_565 94.93(2) ? S Li S 12 . 94.93(2) ? S Li S 11_455 . 94.93(2) ? S Li S 2_565 . 145.91(8) ? S Li Pb 12 9_454 148.05(4) ? S Li Pb 11_455 9_454 56.80(4) ? S Li Pb 2_565 9_454 54.44(4) ? S Li Pb . 9_454 106.30(4) ? S Li Pb 12 1_565 54.44(4) ? S Li Pb 11_455 1_565 106.30(4) ? S Li Pb 2_565 1_565 56.80(4) ? S Li Pb . 1_565 148.05(4) ? Pb Li Pb 9_454 1_565 105.2870(10) ? S Li Pb 12 . 106.30(4) ? S Li Pb 11_455 . 54.44(4) ? S Li Pb 2_565 . 148.05(4) ? S Li Pb . . 56.80(4) ? Pb Li Pb 9_454 . 105.2870(10) ? Pb Li Pb 1_565 . 118.209(2) ? S Li Pb 12 9_554 56.80(4) ? S Li Pb 11_455 9_554 148.05(4) ? S Li Pb 2_565 9_554 106.30(4) ? S Li Pb . 9_554 54.44(4) ? Pb Li Pb 9_454 9_554 118.2090(10) ? Pb Li Pb 1_565 9_554 105.2870(10) ? Pb Li Pb . 9_554 105.2870(10) ? S Pb S 10 9_445 133.49(6) ? S Pb S 10 12_545 98.97(2) ? S Pb S 9_445 12_545 98.97(2) ? S Pb S 10 11_455 98.97(2) ? S Pb S 9_445 11_455 98.97(2) ? S Pb S 12_545 11_455 133.49(6) ? S Pb S 10 2 146.58(6) ? S Pb S 9_445 2 79.923(19) ? S Pb S 12_545 2 70.74(2) ? S Pb S 11_455 2 70.74(2) ? S Pb S 10 4_556 70.74(2) ? S Pb S 9_445 4_556 70.74(2) ? S Pb S 12_545 4_556 146.58(6) ? S Pb S 11_455 4_556 79.924(19) ? S Pb S 2 4_556 134.28(4) ? S Pb S 10 3_556 70.74(2) ? S Pb S 9_445 3_556 70.74(2) ? S Pb S 12_545 3_556 79.924(19) ? S Pb S 11_455 3_556 146.58(6) ? S Pb S 2 3_556 134.28(4) ? S Pb S 4_556 3_556 66.66(6) ? S Pb S 10 . 79.924(19) ? S Pb S 9_445 . 146.58(6) ? S Pb S 12_545 . 70.74(2) ? S Pb S 11_455 . 70.74(2) ? S Pb S 2 . 66.66(6) ? S Pb S 4_556 . 134.28(4) ? S Pb S 3_556 . 134.28(4) ? S Si S . 4 109.03(5) ? S Si S . 3 109.03(5) ? S Si S 4 3 110.35(9) ? S Si S . 2 110.35(9) ? S Si S 4 2 109.03(5) ? S Si S 3 2 109.03(5) ? Si S Li . 13_545 110.36(4) ? Si S Li . . 110.36(4) ? Li S Li 13_545 . 137.01(7) ? Si S Pb . 9_554 121.92(7) ? Li S Pb 13_545 9_554 85.05(4) ? Li S Pb . 9_554 85.05(4) ? Si S Pb . . 91.50(6) ? Li S Pb 13_545 . 82.87(4) ? Li S Pb . . 82.87(4) ? Pb S Pb 9_554 . 146.58(6) ? 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 Li S 12 2.4554(6) yes Li S 11_455 2.4554(6) yes Li S 2_565 2.4554(6) yes Li S . 2.4554(6) yes Li Pb 9_454 3.76516(5) no Li Pb 1_565 3.76516(5) no Li Pb . 3.76516(5) no Li Pb 9_554 3.76516(5) no Pb S 10 3.0743(18) yes Pb S 9_445 3.0743(18) yes Pb S 12_545 3.0743(18) yes Pb S 11_455 3.0743(18) yes Pb S 2 3.1752(17) yes Pb S 4_556 3.1752(17) yes Pb S 3_556 3.1752(17) yes Pb S . 3.1752(17) yes Si S . 2.1252(17) yes Si S 4 2.1253(17) yes Si S 3 2.1253(17) yes Si S 2 2.1253(17) yes _cod_database_fobs_code 2022291