#------------------------------------------------------------------------------ #$Date: 2017-09-27 13:49:54 +0300 (Wed, 27 Sep 2017) $ #$Revision: 201366 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/07/2310777.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_2310777 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 'Cu3.031 Sn0.969' _chemical_formula_weight 307.6 _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 5.529(2) _cell_length_b 4.787(3) _cell_length_c 4.3381(17) _cell_measurement_reflns_used 2185 _cell_measurement_temperature 293 _cell_measurement_theta_max 28.16 _cell_measurement_theta_min 4.26 _cell_modulation_dimension 1 _cell_volume 114.82(9) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _diffrn_ambient_temperature 293 _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 and \p scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.0341 _diffrn_reflns_av_unetI/netI 0.0117 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_index_m_1_max 3 _diffrn_reflns_limit_index_m_1_min -3 _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 6406 _diffrn_reflns_theta_full 28.19 _diffrn_reflns_theta_max 28.33 _diffrn_reflns_theta_min 3.22 _exptl_absorpt_coefficient_mu 37.662 _exptl_absorpt_correction_T_max 0.495 _exptl_absorpt_correction_T_min 0.091 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) 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) ; _exptl_crystal_colour 'metallic intense silver' _exptl_crystal_density_diffrn 8.8955 _exptl_crystal_description block _exptl_crystal_F_000 273 _exptl_crystal_size_max 0.144 _exptl_crystal_size_mid 0.052 _exptl_crystal_size_min 0.021 _refine_diff_density_max 4.38 _refine_diff_density_min -5.80 _refine_ls_extinction_coef 330(20) _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_goodness_of_fit_gt 3.23 _refine_ls_goodness_of_fit_ref 2.90 _refine_ls_number_constraints 12 _refine_ls_number_parameters 24 _refine_ls_number_reflns 598 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0558 _refine_ls_R_factor_gt 0.0403 _refine_ls_shift/su_max 0.0494 _refine_ls_shift/su_mean 0.0088 _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 0.1193 _refine_ls_wR_factor_ref 0.1354 _reflns_number_gt 384 _reflns_number_total 598 _reflns_threshold_expression I>3\s(I) _cod_data_source_file dq5008sup1.cif _cod_data_source_block 673K-modulated _cod_database_code 2310777 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 Cu2 Cu 0.25 0.17367(16) 0.5 Uani 0.0122(4) 4 1 d Sn1 Sn 0 0.01046(13) 0 Uani 0.0094(3) 4 0.4843(17) d Cu1 Cu 0 0.01046(13) 0 Uani 0.0094(3) 4 0.5157(17) 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 Cu2 Cu 0.0142(7) 0.0119(6) 0.0104(7) 0 0 0 Sn1 Sn 0.0089(5) 0.0098(5) 0.0095(5) 0 0 0 Cu1 Cu 0.0089(5) 0.0098(5) 0.0095(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 Cu2 x 1 0.00435(17) -0.00314(19) Cu2 y 1 0 0 Cu2 z 1 0 0 Cu2 x 2 0 0 Cu2 y 2 0.0002(4) 0.0006(5) Cu2 z 2 0 0 Cu2 x 3 0.00490(17) -0.00247(18) Cu2 y 3 0 0 Cu2 z 3 0 0 Sn1 x 1 0 0 Sn1 y 1 -0.00493(18) 0.01844(18) Sn1 z 1 0 0 Sn1 x 2 0 0 Sn1 y 2 -0.0019(3) -0.0005(3) Sn1 z 2 0 0 Sn1 x 3 0 0 Sn1 y 3 -0.00181(17) 0.00369(17) Sn1 z 3 0 0 Cu1 x 1 0 0 Cu1 y 1 -0.00493(18) 0.01844(18) Cu1 z 1 0 0 Cu1 x 2 0 0 Cu1 y 2 -0.0019(3) -0.0005(3) Cu1 z 2 0 0 Cu1 x 3 0 0 Cu1 y 3 -0.00181(17) 0.00369(17) Cu1 z 3 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_fourier_wave_vector_q1_coeff 1 1 2 2 3 3 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Sn1 -0.2279(6) 0.4843(17) Cu1 0.2721(6) 0.5157(17) 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 0.121550 0.000000