#------------------------------------------------------------------------------ #$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: svn://www.crystallography.net/cod/cif/2/2204977.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_2204977 loop_ _publ_author_name 'Mugavero III, Samuel J.' 'Puzdrjakova, Irina V.' 'Smith, Mark D.' 'zur Loye, Hans-Conrad' _publ_section_title ; Sm~2~NaIrO~6~, a monoclinically distorted double perovskite ; _journal_issue 1 _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first i3 _journal_page_last i5 _journal_volume 61 _journal_year 2005 _chemical_formula_iupac 'Sm2 Na Ir O6' _chemical_formula_moiety 'Ir Na O6 Sm2' _chemical_formula_structural 'Sm2 Na Ir O6' _chemical_formula_sum 'Ir Na O6 Sm2' _chemical_formula_weight 611.89 _chemical_name_systematic ; disamarium sodium iridium hexaoxide ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 91.0970(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 5.4656(2) _cell_length_b 5.8880(2) _cell_length_c 7.8714(3) _cell_measurement_reflns_used 3184 _cell_measurement_temperature 294.0(10) _cell_measurement_theta_max 35.04 _cell_measurement_theta_min 2.588 _cell_volume 253.267(16) _computing_cell_refinement 'SAINT-Plus NT (Bruker, 2001)' _computing_data_collection 'SMART NT (Bruker, 2001)' _computing_data_reduction 'SAINT-Plus NT' _computing_molecular_graphics 'SHELXTL (Bruker, 2000)' _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 294.0(10) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker SMART APEX CCD diffractometer' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0320 _diffrn_reflns_av_sigmaI/netI 0.0283 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 4588 _diffrn_reflns_theta_full 35.11 _diffrn_reflns_theta_max 35.11 _diffrn_reflns_theta_min 4.32 _diffrn_standards_decay_% none _exptl_absorpt_coefficient_mu 49.127 _exptl_absorpt_correction_T_max 0.140 _exptl_absorpt_correction_T_min 0.07522 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2001) ; _exptl_crystal_colour black _exptl_crystal_density_diffrn 8.024 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 520 _exptl_crystal_size_max 0.06 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.04 _refine_diff_density_max 2.075 _refine_diff_density_min -1.744 _refine_ls_extinction_coef 0.0085(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_ref 1.129 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 50 _refine_ls_number_reflns 1112 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.129 _refine_ls_R_factor_all 0.0290 _refine_ls_R_factor_gt 0.0262 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0142P)^2^+3.1589P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0509 _refine_ls_wR_factor_ref 0.0519 _reflns_number_gt 1049 _reflns_number_total 1112 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file wm6042.cif _[local]_cod_cif_authors_sg_H-M 'P 21/n' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2204977 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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_type_symbol Sm1 0.47863(5) 0.07291(5) 0.25378(4) 0.01000(9) Uani d . 1 Sm Na1 0.0000 0.0000 0.0000 0.0091(6) Uani d S 1 Na Ir1 0.5000 0.5000 0.0000 0.00730(8) Uani d S 1 Ir O1 0.2037(8) 0.3260(7) 0.0533(5) 0.0115(7) Uani d . 1 O O2 0.6253(8) 0.4450(7) 0.2320(5) 0.0106(7) Uani d . 1 O O3 0.3389(8) 0.7825(8) 0.0719(5) 0.0123(7) Uani d . 1 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 Sm1 0.01074(14) 0.00799(14) 0.01126(13) -0.00048(9) 0.00014(9) 0.00022(9) Na1 0.0092(15) 0.0102(15) 0.0078(13) -0.0013(10) -0.0035(11) 0.0008(11) Ir1 0.00742(13) 0.00669(14) 0.00777(12) -0.00014(8) 0.00000(9) 0.00014(9) O1 0.0153(19) 0.0057(18) 0.0135(17) -0.0026(13) 0.0027(14) -0.0001(14) O2 0.0094(18) 0.0124(19) 0.0101(16) -0.0016(14) -0.0002(13) -0.0003(14) O3 0.0139(19) 0.0091(18) 0.0137(17) 0.0044(14) -0.0023(14) -0.0025(14) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_3 _geom_angle _geom_angle_publ_flag O2 Sm1 O1 2_645 2_545 100.24(15) ? O2 Sm1 O2 2_645 . 89.24(9) ? O1 Sm1 O2 2_545 . 141.28(15) ? O2 Sm1 O3 2_645 1_545 94.94(15) ? O1 Sm1 O3 2_545 1_545 78.79(15) ? O2 Sm1 O3 . 1_545 138.14(15) ? O2 Sm1 O3 2_645 2_545 141.63(14) ? O1 Sm1 O3 2_545 2_545 69.44(14) ? O2 Sm1 O3 . 2_545 79.87(14) ? O3 Sm1 O3 1_545 2_545 117.62(9) ? O2 Sm1 O1 2_645 . 138.22(14) ? O1 Sm1 O1 2_545 . 119.83(8) ? O2 Sm1 O1 . . 67.49(14) ? O3 Sm1 O1 1_545 . 82.60(14) ? O3 Sm1 O1 2_545 . 70.17(13) ? O2 Sm1 O1 2_645 4_666 67.46(14) ? O1 Sm1 O1 2_545 4_666 76.29(16) ? O2 Sm1 O1 . 4_666 72.97(14) ? O3 Sm1 O1 1_545 4_666 145.98(14) ? O3 Sm1 O1 2_545 4_666 74.18(13) ? O1 Sm1 O1 . 4_666 130.18(6) ? O2 Sm1 O3 2_645 3_665 78.40(13) ? O1 Sm1 O3 2_545 3_665 156.28(14) ? O2 Sm1 O3 . 3_665 62.34(13) ? O3 Sm1 O3 1_545 3_665 77.75(16) ? O3 Sm1 O3 2_545 3_665 125.67(9) ? O1 Sm1 O3 . 3_665 60.23(12) ? O1 Sm1 O3 4_666 3_665 123.26(13) ? O2 Na1 O2 4_565 2_545 180.0(3) ? O2 Na1 O1 4_565 . 83.92(16) ? O2 Na1 O1 2_545 . 96.08(16) ? O2 Na1 O1 4_565 3 96.08(16) ? O2 Na1 O1 2_545 3 83.92(16) ? O1 Na1 O1 . 3 180.0 ? O2 Na1 O3 4_565 3_565 87.01(15) ? O2 Na1 O3 2_545 3_565 92.99(15) ? O1 Na1 O3 . 3_565 87.96(16) ? O1 Na1 O3 3 3_565 92.04(16) ? O2 Na1 O3 4_565 1_545 92.99(15) ? O2 Na1 O3 2_545 1_545 87.01(15) ? O1 Na1 O3 . 1_545 92.04(16) ? O1 Na1 O3 3 1_545 87.96(16) ? O3 Na1 O3 3_565 1_545 180.0 ? O2 Ir1 O2 3_665 . 180.0(3) ? O2 Ir1 O1 3_665 . 90.60(18) ? O2 Ir1 O1 . . 89.40(18) ? O2 Ir1 O1 3_665 3_665 89.40(18) ? O2 Ir1 O1 . 3_665 90.60(18) ? O1 Ir1 O1 . 3_665 180.0 ? O2 Ir1 O3 3_665 3_665 91.26(18) ? O2 Ir1 O3 . 3_665 88.74(18) ? O1 Ir1 O3 . 3_665 89.76(18) ? O1 Ir1 O3 3_665 3_665 90.24(18) ? O2 Ir1 O3 3_665 . 88.74(18) ? O2 Ir1 O3 . . 91.26(18) ? O1 Ir1 O3 . . 90.24(18) ? O1 Ir1 O3 3_665 . 89.76(18) ? O3 Ir1 O3 3_665 . 180.0(2) ? Ir1 O1 Na1 . . 144.0(2) yes Ir1 O1 Sm1 . 2 100.23(17) ? Na1 O1 Sm1 . 2 115.80(18) ? Ir1 O1 Sm1 . . 87.69(16) ? Na1 O1 Sm1 . . 84.45(13) ? Sm1 O1 Sm1 2 . 102.07(15) ? Ir1 O1 Sm1 . 4_565 93.55(15) ? Na1 O1 Sm1 . 4_565 79.06(13) ? Sm1 O1 Sm1 2 4_565 103.71(16) ? Sm1 O1 Sm1 . 4_565 153.54(17) ? Ir1 O2 Na1 . 2 137.7(2) yes Ir1 O2 Sm1 . 2_655 107.64(18) ? Na1 O2 Sm1 2 2_655 102.16(16) ? Ir1 O2 Sm1 . . 96.23(17) ? Na1 O2 Sm1 2 . 87.45(15) ? Sm1 O2 Sm1 2_655 . 128.9(2) ? Ir1 O3 Na1 . 1_565 139.2(2) yes Ir1 O3 Sm1 . 1_565 130.4(2) ? Na1 O3 Sm1 1_565 1_565 89.74(15) ? Ir1 O3 Sm1 . 2 93.35(17) ? Na1 O3 Sm1 1_565 2 81.34(14) ? Sm1 O3 Sm1 1_565 2 103.93(16) ? Ir1 O3 Sm1 . 3_665 80.25(14) ? Na1 O3 Sm1 1_565 3_665 84.75(13) ? Sm1 O3 Sm1 1_565 3_665 102.25(16) ? Sm1 O3 Sm1 2 3_665 150.17(18) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Sm1 O2 2_645 2.293(4) yes Sm1 O1 2_545 2.339(4) yes Sm1 O2 . 2.340(4) yes Sm1 O3 1_545 2.348(4) yes Sm1 O3 2_545 2.552(5) yes Sm1 O1 . 2.623(4) yes Sm1 O1 4_666 2.705(4) yes Sm1 O3 3_665 2.896(4) yes Sm1 Na1 2 3.1757(3) ? Sm1 Ir1 . 3.2151(3) ? Sm1 Na1 . 3.2891(3) ? Sm1 Ir1 2_545 3.3133(3) ? Na1 O2 4_565 2.254(4) yes Na1 O2 2_545 2.254(4) yes Na1 O1 . 2.254(4) yes Na1 O1 3 2.255(4) yes Na1 O3 3_565 2.313(4) yes Na1 O3 1_545 2.313(4) yes Na1 Sm1 2_545 3.1757(3) ? Na1 Sm1 4_565 3.1757(3) ? Na1 Sm1 3 3.2891(3) ? Na1 Sm1 3_655 3.5373(3) ? Na1 Sm1 1_455 3.5373(3) ? Ir1 O2 3_665 1.965(4) yes Ir1 O2 . 1.965(4) yes Ir1 O1 . 1.968(4) yes Ir1 O1 3_665 1.968(4) yes Ir1 O3 3_665 1.970(4) yes Ir1 O3 . 1.970(4) yes Ir1 Sm1 3_665 3.2150(3) ? Ir1 Sm1 2 3.3133(3) ? Ir1 Sm1 4_665 3.3133(3) ? Ir1 Sm1 2_655 3.4423(3) ? Ir1 Sm1 4_565 3.4423(3) ? O1 Sm1 2 2.339(4) ? O1 Sm1 4_565 2.705(4) ? O2 Na1 2 2.254(4) ? O2 Sm1 2_655 2.293(4) ? O3 Na1 1_565 2.313(4) ? O3 Sm1 1_565 2.348(4) ? O3 Sm1 2 2.552(5) ? O3 Sm1 3_665 2.896(4) ?