#------------------------------------------------------------------------------ #$Date: 2019-06-03 22:35:51 +0300 (Mon, 03 Jun 2019) $ #$Revision: 215665 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/16/2021613.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_2021613 loop_ _publ_author_name 'Ruseikina, Anna V.' 'Solovyov, Leonid A.' 'Grigoriev, Maksim V.' 'Andreev, Oleg V.' _publ_section_title ; Crystal structure variations in the series SrLnCuS~3~ (Ln = La, Pr, Sm, Gd, Er and Lu) ; _journal_coeditor_code LG3238 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 584 _journal_page_last 588 _journal_paper_doi 10.1107/S2053229619004984 _journal_volume 75 _journal_year 2019 _chemical_formula_iupac 'Sr Sm Cu S3' _chemical_formula_sum 'Cu S3 Sm Sr' _chemical_formula_weight 397.74 _chemical_name_systematic ; Strontium samarium copper trisulfide ; _space_group_IT_number 62 _space_group_name_Hall '-P 2ac 2n' _space_group_name_H-M_alt 'P n m a' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _atom_type_scat_source ; X-Ray Form Factor, C Attenuation and Scattering Tables (version 2.1). NIST, Gaithersburg, MD. ; _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 _cell_formula_units_Z 4 _cell_length_a 10.4285(2) _cell_length_b 3.98640(7) _cell_length_c 12.9325(2) _cell_measurement_temperature 298 _cell_volume 537.632(16) _computing_structure_refinement ; Powder diffraction, Derivative Difference Method (DDM) (Solovyov, 2004) ; _diffrn_ambient_temperature 298 _diffrn_measurement_device 'PANalytical X'Pert PRO' _diffrn_radiation_probe x-ray _exptl_crystal_density_diffrn 4.9156 _pd_block_id SrSmCuS3 _pd_char_colour yellow _pd_meas_2theta_range_inc 0.0131 _pd_meas_2theta_range_max 139.9964 _pd_meas_2theta_range_min 10.0066 _pd_proc_ls_prof_wR_expected 0.01918 _pd_proc_ls_prof_wR_factor 0.04938 _refine_ls_goodness_of_fit_all 2.57424 _refine_ls_matrix_type full _refine_ls_number_parameters 36 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.02090 _refine_ls_shift/su_max 0.00272 _cod_data_source_file lg3238sup1.cif _cod_data_source_block SrSmCuS3 _cod_depositor_comments 'Adding full bibliography for 2021610--2021613.cif.' _cod_original_cell_volume 537.63(2) _cod_original_sg_symbol_Hall '-P 2AC 2N' _cod_database_code 2021613 _cod_database_fobs_code 2021613 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '1/2-x, -y, 1/2+z' 3 '1/2+x, 1/2-y, 1/2-z' 4 '-x, 1/2+y, -z' 5 '-x, -y, -z' 6 '1/2+x, y, 1/2-z' 7 '1/2-x, 1/2+y, 1/2+z' 8 'x, 1/2-y, z' 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_occupancy Sm Sm 0.01587(10) 0.25000 0.73736(7) 0.0093(12) Uani 1.0000 Sr Sr 0.78116(18) 0.25000 0.00217(11) 0.0089(12) Uani 1.0000 Cu Cu 0.2342(2) 0.25000 0.22281(18) 0.0159(14) Uani 1.0000 S S1 0.0504(4) 0.25000 0.1190(3) 0.0082(17) Uani 1.0000 S S2 0.4031(5) 0.25000 0.1040(3) 0.0105(17) Uani 1.0000 S S3 0.2606(4) 0.25000 0.8264(3) 0.0096(17) Uani 1.0000 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 Sm 0.0096(16) 0.0081(16) 0.0102(13) 0.0000 0.0005(6) 0.0000 Sr 0.0117(17) 0.0073(17) 0.0076(14) 0.0000 -0.0001(8) 0.0000 Cu 0.0075(19) 0.019(2) 0.021(2) 0.0000 -0.0014(16) 0.0000 S1 0.009(4) 0.005(5) 0.011(3) 0.0000 -0.006(2) 0.0000 S2 0.010(3) 0.019(5) 0.003(3) 0.0000 0.000(2) 0.0000 S3 0.002(3) 0.016(3) 0.012(3) 0.0000 -0.001(2) 0.0000 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag Sm -5.64852 12.25157 Sr -0.38997 1.80696 Cu -2.03548 0.58347 S 0.32199 0.55445 loop_ _diffrn_radiation_type _diffrn_radiation_wavelength 'Cu K\a' 1.5418 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 S1 Sm S1 4_546 4_556 90.33(11) S1 Sm S2 4_546 2_555 88.63(8) S1 Sm S2 4_546 2_565 175.91(13) S1 Sm S3 4_546 . 87.26(10) S1 Sm S3 4_546 3_456 87.75(10) S2 Sm S2 2_555 2_565 92.12(12) S2 Sm S3 2_555 . 88.75(12) S2 Sm S3 2_555 3_456 96.15(12) S3 Sm S3 . 3_456 172.92(7) S1 Sr S1 1_655 4_645 74.89(10) S1 Sr S2 1_655 4_645 139.29(7) S1 Sr S3 1_655 4_646 77.20(10) S1 Sr S1 4_645 4_655 80.50(10) S1 Sr S2 4_645 4_645 73.24(11) S1 Sr S2 4_645 4_655 123.04(10) S1 Sr S3 4_645 4_646 91.64(8) S1 Sr S3 4_645 4_656 152.08(13) S2 Sr S2 4_645 4_655 80.33(12) S2 Sr S3 4_645 4_646 79.07(9) S2 Sr S3 4_645 4_656 131.60(13) S3 Sr S3 4_646 4_656 82.85(10) S1 Cu S2 . . 103.90(17) S1 Cu S3 . 2_554 109.79(13) S2 Cu S3 . 2_554 110.46(13) S3 Cu S3 2_554 2_564 112.13(17) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Sm S1 4_546 2.811(3) Sm S2 2_555 2.768(3) Sm S3 . 2.800(4) Sm S3 3_456 2.787(5) Sr S1 1_655 3.188(5) Sr S1 4_645 3.085(3) Sr S2 4_645 3.090(4) Sr S3 4_646 3.013(3) Cu S1 . 2.340(5) Cu S2 . 2.337(5) Cu S3 2_554 2.402(2)