#------------------------------------------------------------------------------ #$Date: 2017-09-27 13:49:54 +0300 (Wed, 27 Sep 2017) $ #$Revision: 201366 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/07/2310776.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_2310776 loop_ _publ_author_name 'M\"uller, Carola J' 'Lidin, Sven' _publ_section_title ; Cu~3~Sn - understanding the systematic absences. ; _journal_coden_ASTM ACSBDA _journal_coeditor_code DQ5008 _journal_issue 5 _journal_name_full ; Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials ; _journal_page_first 879 _journal_page_last 887 _journal_paper_doi 10.1107/S205252061401806X _journal_volume 70 _journal_year 2014 _chemical_formula_sum 'Cu3.027 Sn0.973' _chemical_formula_weight 307.9 _space_group_IT_number 51 _space_group_ssg_name Xmcm(0\b0)000 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2a 2a (1/2*y,z+1/3,x-1/4)' _symmetry_space_group_name_H-M 'P m m a (2*b+1/4,c,a-1/3)' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 5.525(2) _cell_length_b 4.781(3) _cell_length_c 4.3385(17) _cell_measurement_reflns_used 1434 _cell_measurement_temperature 293 _cell_measurement_theta_max 27.64 _cell_measurement_theta_min 4.22 _cell_modulation_dimension 1 _cell_volume 114.60(9) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48) ; _diffrn_ambient_temperature 293 _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.1367 _diffrn_measured_fraction_theta_full 0.98 _diffrn_measured_fraction_theta_max 0.97 _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0287 _diffrn_reflns_av_unetI/netI 0.0171 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_index_m_1_max 5 _diffrn_reflns_limit_index_m_1_min -5 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_limit_l_min -5 _diffrn_reflns_number 9022 _diffrn_reflns_theta_full 27.85 _diffrn_reflns_theta_max 28.09 _diffrn_reflns_theta_min 3.4 _diffrn_source 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 37.743 _exptl_absorpt_correction_T_max 0.51 _exptl_absorpt_correction_T_min 0.15 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'metallic dark grey' _exptl_crystal_density_diffrn 8.9186 _exptl_crystal_description 'trigonal prismatic' _exptl_crystal_F_000 273 _exptl_crystal_size_max 0.088 _exptl_crystal_size_mid 0.051 _exptl_crystal_size_min 0.023 _refine_diff_density_max 3.07 _refine_diff_density_min -3.48 _refine_ls_extinction_coef 272(10) _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_goodness_of_fit_gt 1.99 _refine_ls_goodness_of_fit_ref 1.52 _refine_ls_number_constraints 16 _refine_ls_number_parameters 32 _refine_ls_number_reflns 919 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0799 _refine_ls_R_factor_gt 0.0383 _refine_ls_shift/su_max 0.0326 _refine_ls_shift/su_mean 0.0115 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details w=1/(\s^2^(I)+0.0004I^2^) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.0954 _refine_ls_wR_factor_ref 0.1118 _reflns_number_gt 406 _reflns_number_total 919 _reflns_threshold_expression I>3\s(I) _cod_data_source_file dq5008sup1.cif _cod_data_source_block 573K-modulated _cod_database_code 2310776 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,z 3 x,y,-z 4 -x,y,-z 5 x+0.5,y,z 6 -x+0.5,y,z 7 x+0.5,y,-z 8 -x+0.5,y,-z 9 -x,-y+0.666666666666667,-z+0.5 10 x,-y+0.666666666666667,-z+0.5 11 -x,-y+0.666666666666667,z+0.5 12 x,-y+0.666666666666667,z+0.5 13 -x+0.5,-y+0.666666666666667,-z+0.5 14 x+0.5,-y+0.666666666666667,-z+0.5 15 -x+0.5,-y+0.666666666666667,z+0.5 16 x+0.5,-y+0.666666666666667,z+0.5 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,x3,x4 3 x1,x2,-x3,x4 4 -x1,-x2+2/3,-x3+1/2,-x4 5 -x1,x2,-x3,x4 6 x1,-x2+2/3,-x3+1/2,-x4 7 -x1,-x2+2/3,x3+1/2,-x4 8 x1,-x2+2/3,x3+1/2,-x4 9 x1+1/2,x2,x3,x4+1/2 10 -x1+1/2,x2,x3,x4+1/2 11 x1+1/2,x2,-x3,x4+1/2 12 -x1+1/2,-x2+2/3,-x3+1/2,-x4+1/2 13 -x1+1/2,x2,-x3,x4+1/2 14 x1+1/2,-x2+2/3,-x3+1/2,-x4+1/2 15 -x1+1/2,-x2+2/3,x3+1/2,-x4+1/2 16 x1+1/2,-x2+2/3,x3+1/2,-x4+1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag Sn1 Sn 0 0.51022(12) 0 Uani 0.00911(19) 4 0.4867(18) d Cu1 Cu 0 0.51022(12) 0 Uani 0.00911(19) 4 0.5133(18) d Cu2 Cu -0.25 0.67393(14) 0.5 Uani 0.0116(3) 4 1 d loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 Sn1 Sn 0.0086(3) 0.0089(3) 0.0098(3) 0 0 0 Cu1 Cu 0.0086(3) 0.0089(3) 0.0098(3) 0 0 0 Cu2 Cu 0.0137(5) 0.0105(5) 0.0107(5) 0 0 0 loop_ _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Sn1 x 1 0 0 Sn1 y 1 -0.00466(15) 0.01834(14) Sn1 z 1 0 0 Sn1 x 2 0 0 Sn1 y 2 -0.0020(2) -0.0002(2) Sn1 z 2 0 0 Sn1 x 3 0 0 Sn1 y 3 -0.00177(14) 0.00375(14) Sn1 z 3 0 0 Sn1 x 4 0 0 Sn1 y 4 -0.0015(2) -0.0014(3) Sn1 z 4 0 0 Sn1 x 5 0 0 Sn1 y 5 0.00071(17) 0.00188(15) Sn1 z 5 0 0 Cu1 x 1 0 0 Cu1 y 1 -0.00466(15) 0.01834(14) Cu1 z 1 0 0 Cu1 x 2 0 0 Cu1 y 2 -0.0020(2) -0.0002(2) Cu1 z 2 0 0 Cu1 x 3 0 0 Cu1 y 3 -0.00177(14) 0.00375(14) Cu1 z 3 0 0 Cu1 x 4 0 0 Cu1 y 4 -0.0015(2) -0.0014(3) Cu1 z 4 0 0 Cu1 x 5 0 0 Cu1 y 5 0.00071(17) 0.00188(15) Cu1 z 5 0 0 Cu2 x 1 -0.00367(15) 0.00310(15) Cu2 y 1 0 0 Cu2 z 1 0 0 Cu2 x 2 0 0 Cu2 y 2 -0.0001(3) 0.0019(3) Cu2 z 2 0 0 Cu2 x 3 -0.00362(15) 0.00157(13) Cu2 y 3 0 0 Cu2 z 3 0 0 Cu2 x 4 0 0 Cu2 y 4 0.0001(3) 0.0000(4) Cu2 z 4 0 0 Cu2 x 5 -0.0021(2) 0.0016(3) Cu2 y 5 0 0 Cu2 z 5 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_fourier_wave_vector_q1_coeff 1 1 2 2 3 3 4 4 5 5 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Sn1 -0.2320(5) 0.4867(18) Cu1 0.2680(5) 0.5133(18) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cu 0.3201 1.2651 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Sn -0.6537 1.4246 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.101400 0.000000