#------------------------------------------------------------------------------ #$Date: 2014-05-30 22:08:28 +0300 (Fri, 30 May 2014) $ #$Revision: 114939 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/30/04/2300462.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_2300462 loop_ _publ_author_name 'Samuha, Shmuel' 'Krimer, Yaakov' 'Meshi, Louisa' _publ_section_title ; Strategies for full structure solution of intermetallic compounds using precession electron diffraction zonal data ; _journal_issue 3 _journal_name_full 'Journal of Applied Crystallography' _journal_page_first 1032 _journal_page_last 1041 _journal_paper_doi 10.1107/S1600576714009200 _journal_volume 47 _journal_year 2014 _chemical_formula_sum 'Ag5 Mg33' _chemical_formula_weight 1341.4 _space_group_IT_number 57 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 57 _symmetry_space_group_name_Hall '-P 2c 2b' _symmetry_space_group_name_H-M 'P b c m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.87 _cell_length_b 16.48 _cell_length_c 19.48 _cell_measurement_temperature 293 _cell_volume 2847.540 _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 0.19 _diffrn_measured_fraction_theta_max 0.05 _diffrn_radiation_probe electron _diffrn_radiation_type electron _diffrn_radiation_wavelength 0.0251 _diffrn_reflns_av_R_equivalents 0.1667 _diffrn_reflns_av_unetI/netI 0.0007 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1226 _diffrn_reflns_theta_full 0.6 _diffrn_reflns_theta_max 1.84 _diffrn_reflns_theta_min 0.09 _exptl_absorpt_coefficient_mu 0 _exptl_crystal_density_diffrn 3.128 _exptl_crystal_F_000 2524 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_gt 0.00 _refine_ls_goodness_of_fit_ref 44.99 _refine_ls_number_constraints 78 _refine_ls_number_parameters 6 _refine_ls_number_reflns 193 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2932 _refine_ls_R_factor_gt 0.2932 _refine_ls_shift/su_max 0.0258 _refine_ls_shift/su_mean 0.0053 _refine_ls_structure_factor_coef F _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.4447 _refine_ls_wR_factor_ref 0.4447 _reflns_number_gt 193 _reflns_number_total 193 _reflns_threshold_expression I>0\s(I) _[local]_cod_data_source_file ks5413sup1.cf _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'P 2/b 21/c 21/m' _cod_original_cell_volume 2847.54 _cod_database_code 2300462 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x,-y+1/2,-z 5 -x,-y,-z 6 x,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x,y+1/2,z 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 Ag1 Ag 0.0137 0.8359 0.9934 Uiso 0.061(7) 8 1 d Ag2 Ag 0.4897 0.7517 0.1171 Uiso 0.040(7) 8 1 d Ag3 Ag 0.5 0 1 Uiso 0.064(11) 4 1 d Mg1 Mg 0.649 0.0833 0.1418 Uiso 0.0246 8 1 d Mg2 Mg 0.8566 0.9585 0.1704 Uiso 0.0005 8 1 d Mg3 Mg 0.3536 0.1544 0.1861 Uiso 0.0002 8 1 d Mg4 Mg 0.8414 0.996 0.022 Uiso 0.0043 8 1 d Mg5 Mg 0.3367 0.87 0.1787 Uiso 0.0107 8 1 d Mg6 Mg 0.3126 0.8466 0.0184 Uiso 0.03 8 1 d Mg7 Mg 0.3375 0.1626 0.0305 Uiso 0.0062 8 1 d Mg8 Mg 0.8274 0.7849 0.1099 Uiso 0.0037 8 1 d Mg9 Mg 0.1696 0.722 0.1101 Uiso 0.0102 8 1 d Mg10 Mg 0.0925 0.918 0.1061 Uiso 0.0015 8 1 d Mg11 Mg 0.5961 0.9136 0.1193 Uiso 0.05 8 1 d Mg12 Mg 0.1093 0.8445 0.25 Uiso 0.05 4 1 d Mg13 Mg 0.8468 0.1042 0.25 Uiso 0.0085 4 1 d Mg14 Mg 0.4209 0.7185 0.25 Uiso 0.0167 4 1 d Mg15 Mg 0.6534 0.8171 0.25 Uiso 0.05 4 1 d Mg16 Mg 0.1064 0.1987 0.25 Uiso 0.05 4 1 d Mg17 Mg 0.2218 0.981 0.25 Uiso 0.0159 4 1 d Mg18 Mg 0.3352 0.0077 0.1087 Uiso 0.0072 8 1 d Mg19 Mg 0.0824 0.0971 0.1201 Uiso 0.19(6) 8 1 d Mg20 Mg 0.5339 0.9995 0.25 Uiso 0.0424 4 1 d _cod_database_fobs_code 2300462