#------------------------------------------------------------------------------ #$Date: 2015-04-02 12:22:18 +0100 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/04/2000488.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_2000488 loop_ _publ_author_name 'Fornasini, M. L.' 'Pani, M.' _publ_contact_author ; Prof. Maria L. Fornasini Istituto di Chimica Fisica University of Genoa Corso Europa 26 16132 Genova Italy ; _publ_section_title ; Ba~15~Al~13.4~Ga~14.5~, a disordered structure derived from Sr~5~Al~9~ ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2067 _journal_page_last 2069 _journal_paper_doi 10.1107/S0108270192007534 _journal_volume 48 _journal_year 1992 _chemical_formula_moiety 'Ba15 Al13.4 Ga14.5' _chemical_formula_sum 'Al13.4 Ba15 Ga14.5' _chemical_formula_weight 3432.4 _symmetry_cell_setting rhombohedral _symmetry_space_group_name_Hall '-R 3 2 "' _symmetry_space_group_name_H-M 'R -3 m' _atom_type_scat_source ; International Tables for X-ray Crystallography (1974, Vol. IV. Tables 2.2B and 2.3.1) ; _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_formula_units_Z 1 _cell_length_a 6.0770(10) _cell_length_b 6.0770(10) _cell_length_c 36.659(6) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 28 _cell_measurement_theta_min 25 _cell_volume 1172.4(3) _computing_cell_refinement 'Enraf-Nonius CAD-4 software' _computing_data_collection 'Enraf-Nonius CAD-4 software' _computing_structure_refinement 'Shelx76 (Sheldrick, 1976)' _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .7107 _diffrn_reflns_av_R_equivalents .040 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 51 _diffrn_reflns_limit_l_min -51 _diffrn_reflns_number 2491 _diffrn_reflns_theta_max 30 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 60 _diffrn_standards_number 1 _exptl_absorpt_coefficient_mu 21.6 _exptl_absorpt_correction_T_max 1.0 _exptl_absorpt_correction_T_min .47 _exptl_absorpt_correction_type 'empirical and sphere' _exptl_crystal_colour 'Crystal colour?' _exptl_crystal_density_diffrn 4.86 _exptl_crystal_description Prism _exptl_crystal_size_max .14 _exptl_crystal_size_mid .10 _exptl_crystal_size_min .07 _refine_diff_density_max 3.4 _refine_diff_density_min -4.0 _refine_ls_goodness_of_fit_obs 5.8 _refine_ls_number_parameters 25 _refine_ls_number_reflns 449 _refine_ls_R_factor_obs .053 _refine_ls_shift/esd_max .003 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F)+0.00063F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs .081 _reflns_number_observed 449 _reflns_number_total 490 _reflns_observed_criterion F>3\s(F) _[local]_cod_data_source_file na1010.cif _[local]_cod_data_source_block na1010 _[local]_cod_depositor_comments ; Added _atom_site_type_symbol to the atoms loop to complete the structure as from the reference Luca Lutterotti 3/5/2013 ; _[local]_cod_cif_authors_sg_H-M R-3m _[local]_cod_chemical_formula_sum_orig 'Ba15 Al13.4 Ga14.5' _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.00063F^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)+0.00063F^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_database_code 2000488 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 Ba1 .0128(5) .0128(5) .0137(6) .0064(2) .0 .0 Ba2 .0144(5) .0144(5) .0113(6) .0072(2) .0 .0 Ba3 .0225(6) .0225(6) .0210(10) .0113(3) .0 .0 Ga1 .0198(8) .0198(8) .0220(10) .0099(4) .0 .0 Ga2 .010(3) .010(3) .049(6) .0050(10) .0 .0 Al .036(6) .036(6) .040(10) .018(3) .0 .0 X .0320(10) .0320(10) .035(2) -.0100(10) .0174(9) -.0174(9) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_type_symbol Ba1 .0000 .0000 .21480(10) .0131(4) 1.0 Ba Ba2 .0000 .0000 .31650(10) .0134(4) 1.0 Ba Ba3 .0000 .0000 .5000 .0220(5) 1.0 Ba Ga1 .0000 .0000 .12180(10) .0205(6) 1.0 Ga Ga2 .0000 .0000 .0338(3) .023(3) .310(10) Ga Al1 .0000 .0000 .0000 .037(5) .690(10) Al X1 .1960(4) .8040(4) .07210(10) .0450(10) 0.369 Ga X2 .1960(4) .8040(4) .07210(10) .0450(10) 0.631 Al loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag Ba1 Ga1 3.410(10) no Ba1 X 3.500(10) no Ba1 Ga1 3.510(10) no Ba1 Ba2 3.730(10) no Ba1 Ba3 3.930(10) no Ba2 Al 3.560(10) no Ba2 Ga2 3.560(10) no Ba2 X 3.570(10) no Ba2 X 3.660(10) no Ba2 Ba2 3.720(10) no Ba2 Ba1 3.730(10) no Ba2 Ga2 3.970(10) no Ba3 X 3.760(10) no Ba3 Ga1 3.870(10) no Ba3 Ba1 3.930(10) no Ga1 X 2.750(10) yes Ga1 Ga2 3.230(10) yes Ga1 Ba1 3.410(10) yes Ga1 Ba1 3.510(10) yes Ga1 Ba3 3.870(10) yes Ga2 Ga2 2.48(2) yes Ga2 X 2.490(10) yes Ga2 Ga1 3.230(10) yes Ga2 Ba2 3.560(10) yes Ga2 Ba2 3.970(10) yes Al X 3.350(10) yes Al Ba2 3.560(10) yes X Ga2 2.490(10) yes X X 2.500(10) yes X Ga1 2.750(10) yes X Al 3.350(10) yes X Ba1 3.500(10) yes X Ba2 3.570(10) yes X Ba2 3.660(10) yes X Ba3 3.760(10) yes