#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/39/2013925.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_2013925 loop_ _publ_author_name 'Nakatsuka, Akihiko' 'Yoshiasa, Akira' 'Nakayama, Noriaki' 'Mizota, Tadato' 'Takei, Humihiko' _publ_section_title ; Oxygen-deficient strontium cobaltate, SrCoO~2.64~ ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i59 _journal_page_last i60 _journal_volume 60 _journal_year 2004 _chemical_formula_iupac 'Sr Co O2.64' _chemical_formula_sum 'Co O2.64 Sr' _chemical_formula_weight 188.79 _chemical_name_common 'strontium cobaltate' _chemical_name_systematic 'strontium cobalt(III, IV) oxide' _space_group_IT_number 221 _symmetry_cell_setting cubic _symmetry_space_group_name_Hall '-P 4 2 3' _symmetry_space_group_name_H-M 'P m -3 m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 3.8530(4) _cell_length_b 3.8530(4) _cell_length_c 3.8530(4) _cell_measurement_reflns_used 25 _cell_measurement_temperature 296 _cell_measurement_theta_max 22.5 _cell_measurement_theta_min 20.0 _cell_volume 57.200(10) _computing_cell_refinement ' WinAFC (Rigaku Corporation, 1999)' _computing_data_collection ' WinAFC (Rigaku Corporation, 1999)' _computing_data_reduction 'RADY (Sasaki, 1987)' _computing_molecular_graphics 'ATOMS for Windows (Dowty, 2000)' _computing_structure_refinement 'RADY (Sasaki, 1987)' _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Rigaku AFC-7R' _diffrn_measurement_method \w--2\q _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.011 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 539 _diffrn_reflns_theta_full 60.0 _diffrn_reflns_theta_max 60.0 _diffrn_standards_decay_% none _diffrn_standards_interval_count 100 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 30.220 _exptl_absorpt_correction_T_max 0.011 _exptl_absorpt_correction_T_min 0.008 _exptl_absorpt_correction_type sphere _exptl_absorpt_process_details '(Sasaki, 1987)' _exptl_crystal_colour black _exptl_crystal_density_diffrn 5.483 _exptl_crystal_density_method 'not measured' _exptl_crystal_description sphere _exptl_crystal_F_000 86.12 _exptl_crystal_size_rad 0.08 _refine_diff_density_max 2.80 _refine_diff_density_min -2.64 _refine_ls_extinction_coef '0.054(2) 10^-4^' _refine_ls_extinction_method 'isotropic Type I (Becker & Coppens, 1974a and 1974b)' _refine_ls_goodness_of_fit_ref 1.88 _refine_ls_number_parameters 7 _refine_ls_number_reflns 96 _refine_ls_R_factor_all 0.025 _refine_ls_R_factor_gt 0.021 _refine_ls_shift/su_max 0.0001 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/\s^2^(F)' _refine_ls_weighting_scheme \s _refine_ls_wR_factor_all 0.011 _refine_ls_wR_factor_ref 0.011 _reflns_number_gt 96 _reflns_number_total 120 _reflns_threshold_expression F>3\s(F) _[local]_cod_data_source_file bc1039.cif _[local]_cod_data_source_block I _cod_original_cell_volume 57.20(2) _cod_database_code 2013925 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z -x,y,-z x,-y,-z z,x,y z,-x,-y -z,-x,y -z,x,-y y,z,x -y,z,-x y,-z,-x -y,-z,x y,x,-z -y,-x,-z y,-x,z -y,x,z x,z,-y -x,z,y -x,-z,-y x,-z,y z,y,-x z,-y,x -z,y,x -z,-y,-x -x,-y,-z x,y,-z x,-y,z -x,y,z -z,-x,-y -z,x,y z,x,-y z,-x,y -y,-z,-x y,-z,x -y,z,x y,z,-x -y,-x,z y,x,z -y,x,-z y,-x,-z -x,-z,y x,-z,-y x,z,y -x,z,-y -z,-y,x -z,y,-x z,-y,-x z,y,x loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Sr 0 0 0 0.01400(9) Uani d S 1.0 . . Sr Co 0.5 0.5 0.5 0.01009(8) Uani d S 1.0 . . Co O 0.5 0.5 0 0.025(2) Uani d SP 0.880(10) . . O 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 _atom_site_aniso_type_symbol Sr .0140(2) .0140(2) .0140(2) .0 .0 .0 Sr Co .0101(2) .0101(2) .0101(2) .0 .0 .0 Co O .049(4) .0126(11) .0126(11) .0 .0 .0 O 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 O . . 2.7245(2) yes Co O . . 1.9265(2) yes O O . 5_555 2.7245(2) yes loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Sr -1.657 3.264 ; International Tables for X-ray Crystallography (1974, Vol. IV) ; Co .299 .973 ; International Tables for X-ray Crystallography (1974, Vol. IV) ; O .008 .006 ; International Tables for X-ray Crystallography (1974, Vol. IV) ; loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O Sr O 2_555 180.00 no O Sr O 3_555 90.00 no O Sr O 4_555 90.00 no O Sr O 6_555 120.00 no O Sr O 7_555 120.00 no O Sr O 8_555 60.00 no O Sr O 5_555 60.00 no O Sr O 10_555 120.00 no O Sr O 12_555 120.00 no O Sr O 11_555 60.00 no O Sr O 9_555 60.00 no O Co O 5_555 90.00 no O Co O 9_555 90.00 no O Co O 1_556 180.00 no O Co O 5_655 90.00 no O Co O 9_565 90.00 no