#------------------------------------------------------------------------------ #$Date: 2019-06-03 22:35:51 +0300 (Mon, 03 Jun 2019) $ #$Revision: 215665 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/16/2021611.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_2021611 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 Gd Cu S3' _chemical_formula_sum 'Cu Gd S3 Sr' _chemical_formula_weight 404.54 _chemical_name_systematic ; Strontium gadolinium 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 10.3288(2) _cell_length_b 3.96271(7) _cell_length_c 12.9397(2) _cell_measurement_temperature 298 _cell_volume 529.622(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 5.0753 _pd_block_id SrGdCuS3 _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 0.01597 _pd_proc_ls_prof_wR_factor 0.04412 _refine_ls_goodness_of_fit_all 2.76254 _refine_ls_matrix_type full _refine_ls_number_parameters 36 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.02183 _refine_ls_shift/su_max 0.02101 _cod_data_source_file lg3238sup1.cif _cod_data_source_block SrGdCuS3 _cod_depositor_comments 'Adding full bibliography for 2021610--2021613.cif.' _cod_original_cell_volume 529.62(2) _cod_original_sg_symbol_Hall '-P 2AC 2N ' _cod_original_sg_symbol_H-M 'P n m a ' _cod_database_code 2021611 _cod_database_fobs_code 2021611 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 Gd Gd 0.01504(11) 0.25000 0.74014(7) 0.0111(9) Uani 1.0000 Sr Sr 0.77629(16) 0.25000 0.00231(11) 0.0141(10) Uani 1.0000 Cu Cu 0.2346(2) 0.25000 0.22237(17) 0.0193(12) Uani 1.0000 S S1 0.0521(4) 0.25000 0.1178(2) 0.0101(15) Uani 1.0000 S S2 0.4085(4) 0.25000 0.1067(3) 0.0077(15) Uani 1.0000 S S3 0.2612(4) 0.25000 0.8273(3) 0.0099(14) 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 Gd 0.0104(13) 0.0092(12) 0.0139(11) 0.0000 0.0003(6) 0.0000 Sr 0.0221(18) 0.0099(14) 0.0102(13) 0.0000 -0.0005(10) 0.0000 Cu 0.014(2) 0.019(2) 0.026(2) 0.0000 -0.0017(15) 0.0000 S1 0.012(3) 0.017(6) 0.002(3) 0.0000 -0.001(2) 0.0000 S2 0.014(3) 0.005(5) 0.004(3) 0.0000 -0.001(2) 0.0000 S3 0.012(3) 0.004(3) 0.015(3) 0.0000 -0.003(3) 0.0000 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag Gd -9.24330 11.94371 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 Gd S1 4_546 4_556 90.47(9) S1 Gd S2 4_546 2_555 88.49(7) S1 Gd S2 4_546 2_565 177.11(12) S1 Gd S3 4_546 . 87.72(10) S1 Gd S3 4_546 3_456 88.40(10) S2 Gd S2 2_555 2_565 92.42(11) S2 Gd S3 2_555 . 89.55(10) S2 Gd S3 2_555 3_456 94.26(10) S3 Gd S3 . 3_456 174.49(7) S1 Sr S1 1_655 4_645 74.01(8) S1 Sr S2 1_655 4_645 139.34(6) S1 Sr S3 1_655 4_646 76.83(9) S1 Sr S1 4_645 4_655 80.10(9) S1 Sr S2 4_645 4_645 73.32(9) S1 Sr S2 4_645 4_655 122.53(9) S1 Sr S3 4_645 4_646 91.16(7) S1 Sr S3 4_645 4_656 150.83(12) S2 Sr S2 4_645 4_655 79.72(10) S2 Sr S3 4_645 4_646 80.31(8) S2 Sr S3 4_645 4_656 132.93(12) S3 Sr S3 4_646 4_656 83.01(9) S1 Cu S2 . . 104.50(15) S1 Cu S3 . 2_554 110.14(12) S2 Cu S3 . 2_554 110.35(12) S3 Cu S3 2_554 2_564 111.15(16) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Gd S1 4_546 2.791(2) Gd S2 2_555 2.745(3) Gd S3 . 2.781(4) Gd S3 3_456 2.763(4) Sr S1 1_655 3.217(4) Sr S1 4_645 3.079(3) Sr S2 4_645 3.092(3) Sr S3 4_646 2.990(3) Cu S1 . 2.320(4) Cu S2 . 2.339(5) Cu S3 2_554 2.402(2)