# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Jose Antonio Alonso' _publ_contact_author_email JA.ALONSO@ICMM.CSIC.ES _publ_section_title ; Polymorphic transformations in Sr0.8Ba0.2CoO2.5 brownmillerite: Correlation between structure and transport properties. ; loop_ _publ_author_name 'Jose Antonio Alonso' 'Ainara Aguadero' 'C de la Calle' 'M. T. Fernandez-Diaz' # Attachment 'srbacob350pnma-rev.cif' ############################################################################## ### FullProf-generated CIF output file (version: February 2008) ### ### Template of CIF submission form for structure report ### ############################################################################## # This file has been generated using FullProf.2k taking one example of # structure report provided by Acta Cryst. It is given as a 'template' with # filled structural items. Many other items are left unfilled and it is the # responsibility of the user to properly fill or suppress them. In principle # all question marks '?' should be replaced by the appropriate text or # numerical value depending on the kind of CIF item. # See the document: cif_core.dic (URL: http://www.iucr.org) for details. # Please notify any error or suggestion to: # Juan Rodriguez-Carvajal (jrc@ill.eu) # Improvements will be progressively added as needed. #============================================================================= data_Sr2Co2O5magnetico _database_code_depnum_ccdc_archive 'CCDC 713906' #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum ? _chemical_formula_weight ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products loop_ _atom_type_symbol _atom_type_scat_length_neutron _atom_type_scat_source SR 0.70200 V.F._Sears_Neutron_News_3_26_(1992) BA 0.50700 V.F._Sears_Neutron_News_3_26_(1992) CO 0.24900 V.F._Sears_Neutron_News_3_26_(1992) O 0.58030 V.F._Sears_Neutron_News_3_26_(1992) #============================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P N M A' _symmetry_space_group_name_Hall '-P 2ac 2n' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' x,y,z x+1/2,-y+1/2,-z+1/2 -x,y+1/2,-z -x+1/2,-y,z+1/2 -x,-y,-z -x+1/2,y+1/2,z+1/2 x,-y+1/2,z x+1/2,y,-z+1/2 _cell_length_a 5.5401(20) _cell_length_b 15.7754(8) _cell_length_c 5.5388(18) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 484.1(2) _cell_formula_units_Z ? _cell_measurement_temperature ? _cell_special_details ; ? ; # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial ? # perpendicular to # equatorial plane _pd_spec_size_equat ? # parallel to # scattering vector # in transmission _pd_spec_size_thick ? # parallel to # scattering vector # in reflection # The next five fields are character fields that describe the specimen. _pd_spec_mounting # This field should be # used to give details of the # container. ; ? ; _pd_spec_mount_mode ? # options are 'reflection' # or 'transmission' _pd_spec_shape ? # options are 'cylinder' # 'flat_sheet' or 'irregular' _pd_char_particle_morphology ? _pd_char_colour ? # use ICDD colour descriptions # The following three fields describe the preparation of the specimen. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? # The next four fields are normally only needed for transmission experiments. _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature ? _diffrn_source 'nuclear reactor' _diffrn_radiation_type 'Constant Wavelength Neutron Diffraction' _diffrn_radiation_wavelength 1.91000 _diffrn_source_type ? # Put here the diffractometer and site _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method ? # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 3230 _pd_meas_2theta_range_min -10.00000 _pd_meas_2theta_range_max 151.45000 _pd_meas_2theta_range_inc 0.050000 #============================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; # Use the next field to give any special details about the fitting of the # powder pattern. _pd_proc_ls_special_details ; ? ; # The next three items are given as text. _pd_proc_ls_profile_function ? _pd_proc_ls_background_function ? _pd_proc_ls_pref_orient_corr ; ? ; # The following profile R-factors are NOT CORRECTED for background # The sum is extended to all non-excluded points. # These are the current CIF standard _pd_proc_ls_prof_R_factor 2.5921 _pd_proc_ls_prof_wR_factor 3.2247 _pd_proc_ls_prof_wR_expected 2.9153 # The following profile R-factors are CORRECTED for background # The sum is extended to all non-excluded points. # These items are not in the current CIF standard, but are defined above _pd_proc_ls_prof_cR_factor 42.1148 _pd_proc_ls_prof_cwR_factor 20.5747 _pd_proc_ls_prof_cwR_expected 18.6008 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 1.2235 _pd_proc_ls_prof_echi2 1.2485 # Items related to LS refinement _refine_ls_R_I_factor 5.4385 _refine_ls_number_reflns 285 _refine_ls_number_parameters 107 _refine_ls_number_restraints 0 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min -10.0120 _pd_proc_2theta_range_max 151.4380 _pd_proc_2theta_range_inc 0.050000 _pd_proc_wavelength 1.910000 _pd_block_diffractogram_id ? # The id used for the block containing # the powder pattern profile (section 11) # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? # The following items are used to identify the programs used. _computing_data_collection ? _computing_structure_solution ? _computing_structure_refinement FULLPROF _computing_molecular_graphics ? _computing_publication_material ? #============================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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_adp_type # Not in version 2.0.1 _atom_site_type_symbol Sr 0.5017(5) 0.11784(4) 0.0004(3) 0.021(2) 1.00000 Uiso SR Ba 0.5017(5) 0.11784(4) 0.0004(3) 0.021(2) 0.25000 Uiso BA Co1 0.00000 0.00000 0.00000 0.008(5) 1.25000 Uiso CO Co2 0.9801(17) 0.25000 1.0285(16) 0.010(9) 1.25000 Uiso CO O1 0.2457(7) 1.00033(14) 0.2505(12) 0.014(2) 1.25000 Uiso O O2 -0.0048(7) 0.13512(5) -0.0017(9) 0.053(5) 1.229(4) Uiso O O3 0.7541(9) 0.25000 0.7559(10) 0.01267 0.872(6) Uiso O O4 0.1601(7) 0.25000 0.3049(8) 0.01267 0.785(6) Uiso O # Note: if the displacement parameters were refined anisotropically # the U matrices should be given as for single-crystal studies. #============================================================================= # 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY _geom_special_details ? 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 ? ? ? ? ? ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag ? ? ? ? ? ? ? ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? #============================================================================= #============================================================================= # Additional structures (last six sections and associated data_? identifiers) # may be added at this point. #============================================================================= # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set. # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./