#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/18/2011855.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_2011855 loop_ _publ_author_name 'Smith, Mark D.' 'zur Loye, Hans-Conrad' _publ_section_title ; Sr~3~ZnPtO~6~ and Sr~3~CdPtO~6~ ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 337 _journal_page_last 338 _journal_volume 57 _journal_year 2001 _chemical_formula_moiety 'Sr3 Zn Pt O6' _chemical_formula_sum 'O6 Pt Sr3 Zn' _chemical_formula_weight 619.32 _chemical_name_systematic ; Tristrontium zinc platinum hexaoxide ; _space_group_IT_number 167 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall '-R 3 2"c' _symmetry_space_group_name_H-M 'R -3 c :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 6 _cell_length_a 9.6267(7) _cell_length_b 9.6267(7) _cell_length_c 11.2292(11) _cell_measurement_reflns_used 823 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 36.203 _cell_measurement_theta_min 4.234 _cell_volume 901.23(13) _computing_cell_refinement SMART _computing_data_collection 'SMART (Bruker, 1999)' _computing_data_reduction 'SHELXTL (Bruker, 1999)' _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker SMART APEX CCD' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .045 _diffrn_reflns_av_sigmaI/netI .046 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 2881 _diffrn_reflns_theta_full 36.32 _diffrn_reflns_theta_max 36.32 _diffrn_reflns_theta_min 4.23 _diffrn_standards_decay_% none _exptl_absorpt_coefficient_mu 53.564 _exptl_absorpt_correction_T_max .211 _exptl_absorpt_correction_T_min .054 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Bruker, 1999)' _exptl_crystal_colour brown _exptl_crystal_density_diffrn 6.847 _exptl_crystal_density_method 'not measured' _exptl_crystal_description fragment _exptl_crystal_F_000 1620 _exptl_crystal_size_max .11 _exptl_crystal_size_mid .05 _exptl_crystal_size_min .03 _refine_diff_density_max 6.49 _refine_diff_density_min -4.57 _refine_ls_extinction_coef .00027(5) _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref .981 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 20 _refine_ls_number_reflns 493 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all .981 _refine_ls_R_factor_all .036 _refine_ls_R_factor_gt .029 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0272P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .059 _reflns_number_gt 405 _reflns_number_total 493 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file br1306.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'R -3 c' _[local]_cod_chemical_formula_sum_orig 'Sr3 Zn Pt O6' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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 The following automatic conversions were performed: '_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2011855 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+5/6' 'x-y+2/3, -y+1/3, -z+5/6' '-x+2/3, -x+y+1/3, -z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+7/6' 'x-y+1/3, -y+2/3, -z+7/6' '-x+1/3, -x+y+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' '-x+y, y, z-1/2' 'x, x-y, z-1/2' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z-1/6' '-x+y+2/3, y+1/3, z-1/6' 'x+2/3, x-y+1/3, z-1/6' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+1/6' '-x+y+1/3, y+2/3, z+1/6' 'x+1/3, x-y+2/3, z+1/6' 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 .36425(7) 0 0.25 .00588(16) Uani d S 1 . . Sr Zn 0 0 0.25 .0087(3) Uani d S 1 . . Zn Pt 0 0 0 .00336(12) Uani d S 1 . . Pt O -.0203(5) .1528(5) 0.1135(3) .0092(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 Sr .0053(2) .0055(3) .0069(3) .00276(15) -.00037(11) -.0007(2) Zn .0106(4) .0106(4) .0051(6) .0053(2) 0 0 Pt .00297(15) .00297(15) .00413(19) .00149(7) 0 0 O .0099(19) .0083(18) .0103(17) .0053(16) -.0005(14) -.0030(14) 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 Sr O 3 2.476(4) y Sr O 4 2.476(4) ? Sr O 34_545 2.645(4) ? Sr O 27 2.645(4) y Sr O 8 2.668(4) y Sr O 18_544 2.668(4) ? Sr O 25 2.718(4) y Sr O 35_545 2.718(4) ? Sr Pt 7 3.2103(4) ? Sr Pt 16_544 3.2104(4) ? Sr Zn . 3.5066(8) ? Sr Sr 32 3.5962(3) ? Zn O 2 2.200(4) ? Zn O 6 2.200(4) ? Zn O 4 2.200(4) ? Zn O 5 2.200(4) ? Zn O 3 2.200(4) ? Zn O . 2.200(4) y Zn Pt . 2.8073(3) y Zn Pt 4 2.8073(3) ? Zn Sr 3 3.5066(8) ? Zn Sr 2 3.5066(8) ? Zn Sr 27_445 3.5962(3) ? Pt O 19 2.029(4) ? Pt O 21 2.029(4) ? Pt O 3 2.029(4) ? Pt O . 2.029(4) y Pt O 20 2.029(4) ? Pt O 2 2.029(4) ? Pt Zn 19 2.8073(3) ? Pt Sr 15_554 3.2103(4) ? Pt Sr 27_445 3.2103(4) ? Pt Sr 25 3.2103(4) ? Pt Sr 13_444 3.2103(4) ? O Sr 2 2.476(4) ? O Sr 26_455 2.645(4) ? O Sr 15_554 2.668(4) ? O Sr 25 2.718(4) ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn .2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 '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 O Sr O 3 4 77.04(19) O Sr O 3 34_545 93.97(12) O Sr O 4 34_545 77.03(14) O Sr O 3 27 77.03(14) O Sr O 4 27 93.97(12) O Sr O 34_545 27 168.62(18) O Sr O 3 8 132.44(7) O Sr O 4 8 73.60(16) O Sr O 34_545 8 114.38(14) O Sr O 27 8 68.71(15) O Sr O 3 18_544 73.60(16) O Sr O 4 18_544 132.44(7) O Sr O 34_545 18_544 68.71(16) O Sr O 27 18_544 114.38(14) O Sr O 8 18_544 150.95(18) O Sr O 3 25 121.95(6) O Sr O 4 25 139.40(13) O Sr O 34_545 25 130.09(3) O Sr O 27 25 61.27(17) O Sr O 8 25 67.64(15) O Sr O 18_544 25 88.13(12) O Sr O 3 35_545 139.40(13) O Sr O 4 35_545 121.95(6) O Sr O 34_545 35_545 61.27(17) O Sr O 27 35_545 130.09(3) O Sr O 8 35_545 88.13(12) O Sr O 18_544 35_545 67.64(15) O Sr O 25 35_545 69.15(17) O Sr Pt 3 7 116.08(9) O Sr Pt 4 7 101.38(10) O Sr Pt 34_545 7 149.01(9) O Sr Pt 27 7 39.06(8) O Sr Pt 8 7 39.02(8) O Sr Pt 18_544 7 124.94(9) O Sr Pt 25 7 38.91(8) O Sr Pt 35_545 7 96.19(9) O Sr Pt 3 16_544 101.38(10) O Sr Pt 4 16_544 116.08(9) O Sr Pt 34_545 16_544 39.06(8) O Sr Pt 27 16_544 149.01(9) O Sr Pt 8 16_544 124.95(9) O Sr Pt 18_544 16_544 39.02(8) O Sr Pt 25 16_544 96.19(9) O Sr Pt 35_545 16_544 38.91(8) Pt Sr Pt 7 16_544 131.96(2) O Sr Zn 3 . 38.52(9) O Sr Zn 4 . 38.52(9) O Sr Zn 34_545 . 84.31(9) O Sr Zn 27 . 84.31(9) O Sr Zn 8 . 104.52(9) O Sr Zn 18_544 . 104.52(9) O Sr Zn 25 . 145.42(9) O Sr Zn 35_545 . 145.42(9) Pt Sr Zn 7 . 114.019(12) Pt Sr Zn 16_544 . 114.020(12) O Sr Sr 3 32 83.84(10) O Sr Sr 4 32 49.03(9) O Sr Sr 34_545 32 125.23(9) O Sr Sr 27 32 47.66(9) O Sr Sr 8 32 48.71(9) O Sr Sr 18_544 32 154.74(9) O Sr Sr 25 32 94.48(8) O Sr Sr 35_545 32 136.45(8) Pt Sr Sr 7 32 55.9350(10) Pt Sr Sr 16_544 32 163.141(12) Zn Sr Sr . 32 60.822(9) O Zn O 2 6 146.3(2) O Zn O 2 4 129.9(2) O Zn O 6 4 76.81(16) O Zn O 2 5 89.0(2) O Zn O 6 5 76.81(16) O Zn O 4 5 76.81(16) O Zn O 2 3 76.81(16) O Zn O 6 3 129.9(2) O Zn O 4 3 89.0(2) O Zn O 5 3 146.3(2) O Zn O 2 . 76.81(16) O Zn O 6 . 89.0(2) O Zn O 4 . 146.3(2) O Zn O 5 . 129.9(2) O Zn O 3 . 76.81(16) O Zn Pt 2 . 45.84(10) O Zn Pt 6 . 134.16(10) O Zn Pt 4 . 134.16(10) O Zn Pt 5 . 134.16(10) O Zn Pt 3 . 45.84(10) O Zn Pt . . 45.84(10) O Zn Pt 2 4 134.16(10) O Zn Pt 6 4 45.84(10) O Zn Pt 4 4 45.84(10) O Zn Pt 5 4 45.84(10) O Zn Pt 3 4 134.16(10) O Zn Pt . 4 134.16(10) Pt Zn Pt . 4 180.0 O Zn Sr 2 3 44.50(10) O Zn Sr 6 3 115.04(10) O Zn Sr 4 3 106.85(11) O Zn Sr 5 3 44.50(10) O Zn Sr 3 3 115.04(10) O Zn Sr . 3 106.85(11) Pt Zn Sr . 3 90.0 Pt Zn Sr 4 3 90.0 O Zn Sr 2 2 115.04(10) O Zn Sr 6 2 44.50(10) O Zn Sr 4 2 115.04(10) O Zn Sr 5 2 106.85(11) O Zn Sr 3 2 106.85(11) O Zn Sr . 2 44.50(10) Pt Zn Sr . 2 90.0 Pt Zn Sr 4 2 90.0 Sr Zn Sr 3 2 120.0 O Zn Sr 2 . 106.85(11) O Zn Sr 6 . 106.85(11) O Zn Sr 4 . 44.50(10) O Zn Sr 5 . 115.04(10) O Zn Sr 3 . 44.50(10) O Zn Sr . . 115.04(10) Pt Zn Sr . . 90.0 Pt Zn Sr 4 . 90.0 Sr Zn Sr 3 . 120.0 Sr Zn Sr 2 . 120.0 O Zn Sr 2 27_445 47.06(11) O Zn Sr 6 27_445 164.56(10) O Zn Sr 4 27_445 87.76(10) O Zn Sr 5 27_445 99.38(10) O Zn Sr 3 27_445 48.98(11) O Zn Sr . 27_445 104.47(10) Pt Zn Sr . 27_445 58.640(4) Pt Zn Sr 4 27_445 121.360(4) Sr Zn Sr 3 27_445 68.692(11) Sr Zn Sr 2 27_445 148.310(5) Sr Zn Sr . 27_445 60.822(9) O Pt O 19 21 84.72(17) O Pt O 19 3 95.28(17) O Pt O 21 3 180.0(3) O Pt O 19 . 180.0(3) O Pt O 21 . 95.28(17) O Pt O 3 . 84.72(17) O Pt O 19 20 84.72(17) O Pt O 21 20 84.72(17) O Pt O 3 20 95.28(17) O Pt O . 20 95.28(17) O Pt O 19 2 95.28(17) O Pt O 21 2 95.28(17) O Pt O 3 2 84.72(17) O Pt O . 2 84.72(17) O Pt O 20 2 180.0(3) O Pt Zn 19 . 128.92(11) O Pt Zn 21 . 128.92(11) O Pt Zn 3 . 51.08(11) O Pt Zn . . 51.08(11) O Pt Zn 20 . 128.92(11) O Pt Zn 2 . 51.08(11) O Pt Zn 19 19 51.08(11) O Pt Zn 21 19 51.08(11) O Pt Zn 3 19 128.92(11) O Pt Zn . 19 128.92(11) O Pt Zn 20 19 51.08(11) O Pt Zn 2 19 128.92(11) Zn Pt Zn . 19 180.0 O Pt Sr 19 15_554 124.11(11) O Pt Sr 21 15_554 57.32(12) O Pt Sr 3 15_554 122.68(12) O Pt Sr . 15_554 55.89(11) O Pt Sr 20 15_554 55.23(11) O Pt Sr 2 15_554 124.77(11) Zn Pt Sr . 15_554 106.948(2) Zn Pt Sr 19 15_554 73.052(2) O Pt Sr 19 27_445 55.89(11) O Pt Sr 21 27_445 122.68(12) O Pt Sr 3 27_445 57.32(12) O Pt Sr . 27_445 124.11(11) O Pt Sr 20 27_445 124.77(11) O Pt Sr 2 27_445 55.23(11) Zn Pt Sr . 27_445 73.052(2) Zn Pt Sr 19 27_445 106.948(2) Sr Pt Sr 15_554 27_445 180.00(2) O Pt Sr 19 25 122.68(12) O Pt Sr 21 25 124.77(11) O Pt Sr 3 25 55.23(11) O Pt Sr . 25 57.32(12) O Pt Sr 20 25 55.88(11) O Pt Sr 2 25 124.12(11) Zn Pt Sr . 25 73.052(2) Zn Pt Sr 19 25 106.948(3) Sr Pt Sr 15_554 25 68.126(2) Sr Pt Sr 27_445 25 111.874(2) O Pt Sr 19 13_444 57.32(12) O Pt Sr 21 13_444 55.23(11) O Pt Sr 3 13_444 124.77(11) O Pt Sr . 13_444 122.68(12) O Pt Sr 20 13_444 124.12(11) O Pt Sr 2 13_444 55.88(11) Zn Pt Sr . 13_444 106.948(2) Zn Pt Sr 19 13_444 73.052(2) Sr Pt Sr 15_554 13_444 111.874(2) Sr Pt Sr 27_445 13_444 68.126(2) Sr Pt Sr 25 13_444 180.00(2) Pt O Zn . . 83.09(15) Pt O Sr . 2 171.3(2) Zn O Sr . 2 96.98(14) Pt O Sr . 26_455 85.71(14) Zn O Sr . 26_455 95.42(15) Sr O Sr 2 26_455 102.97(14) Pt O Sr . 15_554 85.10(13) Zn O Sr . 15_554 168.08(18) Sr O Sr 2 15_554 94.46(14) Sr O Sr 26_455 15_554 85.22(11) Pt O Sr . 25 83.77(13) Zn O Sr . 25 93.38(13) Sr O Sr 2 25 87.50(12) Sr O Sr 26_455 25 165.37(16) Sr O Sr 15_554 25 83.78(12)