#------------------------------------------------------------------------------ #$Date: 2025-08-19 07:12:48 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301798 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010259.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_2010259 loop_ _publ_author_name 'Rehr, A.' 'Kauzlarich, S.M.' _publ_section_title ; Sr~11~Sb~10~ ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1859 _journal_page_last 1861 _journal_paper_doi 10.1107/S0108270194003951 _journal_volume 50 _journal_year 1994 _chemical_formula_sum 'Sb10 Sr11' _chemical_formula_weight 2181.3 _space_group_IT_number 139 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-I 4 2' _symmetry_space_group_name_H-M 'I 4/m m m' _atom_type_scat_source IntTabC _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 12.454(10) _cell_length_b 12.454(10) _cell_length_c 18.066(11) _cell_measurement_reflns_used 25 _cell_measurement_temperature 130 _cell_measurement_theta_max 20 _cell_measurement_theta_min 6.5 _cell_volume 2802(4) _diffrn_measurement_device 'Syntex P2~1~' _diffrn_measurement_method \w _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0942 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1403 _diffrn_reflns_theta_max 55.0 _diffrn_standards_decay_% +-2.0%,random _diffrn_standards_interval_count 198 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 30.178 _exptl_absorpt_correction_T_max 0.2658 _exptl_absorpt_correction_T_min 0.2305 _exptl_absorpt_correction_type XABS _exptl_crystal_colour metallic _exptl_crystal_density_diffrn 5.171 _exptl_crystal_description cuboid _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.175 _exptl_crystal_size_min 0.15 _refine_diff_density_max 8.46 _refine_diff_density_min -7.34 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.31 _refine_ls_number_parameters 39 _refine_ls_number_reflns 471 _refine_ls_R_factor_obs 0.0799 _refine_ls_shift/esd_max 0.001 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F)+0.0044F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.0886 _reflns_number_observed 471 _reflns_number_total 897 _reflns_observed_criterion F>6.0\s(F) _cod_data_source_file br1073.cif _cod_data_source_block br1073a _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0044F^2^]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(F)+0.0044F^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 2801(4) _cod_database_code 2010259 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,y,-z y,-x,-z -y,x,-z x,-y,z -x,y,z -y,-x,z y,x,z -x,-y,-z -x,-y,z -y,x,z y,-x,z -x,y,-z x,-y,-z y,x,-z -y,-x,-z 1/2+x,1/2+y,1/2+z 1/2+x,1/2+y,1/2-z 1/2+y,1/2-x,1/2-z 1/2-y,1/2+x,1/2-z 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,1/2+z 1/2-y,1/2-x,1/2+z 1/2+y,1/2+x,1/2+z 1/2-x,1/2-y,1/2-z 1/2-x,1/2-y,1/2+z 1/2-y,1/2+x,1/2+z 1/2+y,1/2-x,1/2+z 1/2-x,1/2+y,1/2-z 1/2+x,1/2-y,1/2-z 1/2+y,1/2+x,1/2-z 1/2-y,1/2-x,1/2-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Sr(1) .0 .2517(4) .188(3) .0090(10) Sr(2) .1706(7) .1706(7) .0 .036(2) Sr(3) .0 .0 .3456(9) .028(4) Sr(4) .0 .3353(3) .3961(3) .0100(10) Sb(1) .3504(5) .0 .0 .026(2) Sb(2) .0 .0 .1232(4) .007(2) Sb(3) .3808(9) .3808(9) .0 .086(4) Sb(4) .0 .5000 .2500 .0030(10) Sb(5) .2090(3) .2090(3) .3208(2) .0200(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Sr(1) Sr(1) . . 4.434(7) yes Sr(1) Sr(2) . . 4.138(6) yes Sr(1) Sr(3) . . 4.230(12) yes Sr(1) Sr(4) . . 3.892(8) yes Sr(1) Sr(4) . . 4.012(6) yes Sr(1) Sb(1) . . 3.619(6) yes Sr(1) Sb(2) . . 3.349(6) yes Sr(1) Sb(4) . . 3.286(5) yes Sr(1) Sb(5) . . 3.574(6) yes Sr(1) Sb(5) . . 3.661(5) yes Sr(1) Sr(1) . . 4.906(9) yes Sr(2) Sr(1) . . 4.138(6) yes Sr(2) Sr(2) . . 4.248(17) yes Sr(2) Sr(4) . . 4.513(9) yes Sr(2) Sb(1) . . 3.087(5) yes Sr(2) Sb(2) . . 3.739(11) yes Sr(2) Sb(3) . . 3.70(2) yes Sr(2) Sb(5) . . 3.870(8) yes Sr(3) Sr(1) . . 4.230(12) yes Sr(3) Sr(4) . . 4.274(7) yes Sr(3) Sb(2) . . 4.018(18) yes Sr(3) Sb(3) . . 3.491(16) yes Sr(3) Sb(5) . . 3.708(6) yes Sr(4) Sr(1) . . 3.892(8) yes Sr(4) Sr(1) . . 4.012(6) yes Sr(4) Sr(2) . . 4.513(9) yes Sr(4) Sr(3) . . 4.274(7) yes Sr(4) Sr(4) . . 3.756(10) yes Sr(4) Sr(4) . . 4.103(9) yes Sr(4) Sb(1) . . 3.348(6) yes Sr(4) Sb(3) . . 3.602(6) yes Sr(4) Sb(4) . . 3.342(5) yes Sr(4) Sb(5) . . 3.331(4) yes Sb(1) Sr(1) . . 3.619(6) yes Sb(1) Sr(2) . . 3.087(5) yes Sb(1) Sr(4) . . 3.348(6) yes Sb(1) Sb(1) . . 3.727(13) yes Sb(2) Sr(1) . . 3.349(6) yes Sb(2) Sr(2) . . 3.739(11) yes Sb(2) Sr(3) . . 4.018(18) yes Sb(3) Sr(2) . . 3.70(2) yes Sb(3) Sr(3) . . 3.491(16) yes Sb(3) Sr(4) . . 3.602(6) yes Sb(3) Sb(3) . . 2.97(2) yes Sb(3) Sb(5) . . 3.603(8) yes Sb(4) Sr(1) . . 3.286(5) yes Sb(4) Sr(4) . . 3.342(5) yes Sb(5) Sr(1) . . 3.574(6) yes Sb(5) Sr(1) . . 3.661(5) yes Sb(5) Sr(2) . . 3.870(8) yes Sb(5) Sr(3) . . 3.708(6) yes Sb(5) Sr(4) . . 3.331(4) yes Sb(5) Sb(3) . . 3.603(8) yes Sb(5) Sb(5) . . 2.939(9) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139057420