#------------------------------------------------------------------------------ #$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/18/2011854.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_2011854 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 Cd Pt O6' _chemical_formula_sum 'Cd O6 Pt Sr3' _chemical_formula_weight 666.35 _chemical_name_systematic ; Tristrontium cadmium 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' _audit_creation_method SHELXL97 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 6 _cell_length_a 9.6413(4) _cell_length_b 9.6413(4) _cell_length_c 11.5935(7) _cell_measurement_reflns_used 1517 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 36.219 _cell_measurement_theta_min 4.226 _cell_volume 933.29(8) _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 .990 _diffrn_measured_fraction_theta_max .990 _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 .036 _diffrn_reflns_av_sigmaI/netI .025 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 2632 _diffrn_reflns_theta_full 36.35 _diffrn_reflns_theta_max 36.35 _diffrn_reflns_theta_min 4.23 _diffrn_standards_decay_% -1.14 _exptl_absorpt_coefficient_mu 51.286 _exptl_absorpt_correction_T_max .360 _exptl_absorpt_correction_T_min .091 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Bruker, 1999)' _exptl_crystal_colour brown _exptl_crystal_density_diffrn 7.114 _exptl_crystal_density_method 'not measured' _exptl_crystal_description chunk _exptl_crystal_F_000 1728 _exptl_crystal_size_max .09 _exptl_crystal_size_mid .04 _exptl_crystal_size_min .03 _refine_diff_density_max 5.05 _refine_diff_density_min -3.56 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.086 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 19 _refine_ls_number_reflns 505 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.086 _refine_ls_R_factor_all .032 _refine_ls_R_factor_gt .030 _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^)+(0.0463P)^2^+3.1434P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .072 _reflns_number_gt 465 _reflns_number_total 505 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file br1306.cif _[local]_cod_data_source_block II _[local]_cod_cif_authors_sg_H-M 'R -3 c' _[local]_cod_chemical_formula_sum_orig 'Sr3 Cd 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 2011854 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 .36366(6) 0 0.25 .00457(14) Uani d S 1 . . Sr Cd 0 0 0.25 .00566(17) Uani d S 1 . . Cd Pt 0 0 0 .00178(12) Uani d S 1 . . Pt O -.0230(4) .1559(4) 0.1062(3) .0067(6) 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 .0044(2) .0042(2) .0050(3) .00208(12) -.00029(9) -.00057(17) Cd .0069(2) .0069(2) .0032(4) .00344(11) 0 0 Pt .00179(13) .00179(13) .00177(19) .00089(7) 0 0 O .0083(15) .0069(14) .0064(14) .0050(13) .0005(10) -.0015(11) 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 2.529(4) y Sr O 4 2.529(4) ? Sr O 34_545 2.622(4) ? Sr O 27 2.622(4) y Sr O 8 2.635(4) y Sr O 18_544 2.635(4) ? Sr O 25 2.739(4) y Sr O 35_545 2.739(4) ? Sr Pt 7 3.2261(3) ? Sr Pt 16_544 3.2261(3) ? Sr Cd . 3.5061(6) ? Sr Sr 32 3.6342(2) ? Cd O 2 2.328(4) ? Cd O 6 2.328(4) ? Cd O 4 2.328(4) ? Cd O 5 2.328(4) ? Cd O . 2.328(4) y Cd O 3 2.328(4) ? Cd Pt . 2.89837(18) y Cd Pt 4 2.89837(18) ? Cd Sr 3 3.5061(6) ? Cd Sr 2 3.5061(6) ? Cd Sr 33_445 3.6342(2) ? Pt O . 2.039(4) y Pt O 21 2.039(4) ? Pt O 3 2.039(4) ? Pt O 2 2.039(4) ? Pt O 20 2.039(4) ? Pt O 19 2.039(4) ? Pt Cd 19 2.89837(18) ? Pt Sr 15_554 3.2260(3) ? Pt Sr 27_445 3.2260(3) ? Pt Sr 13_444 3.2261(3) ? Pt Sr 25 3.2261(3) ? O Sr 2 2.529(4) ? O Sr 26_455 2.622(4) ? O Sr 15_554 2.635(4) ? O Sr 25 2.739(4) ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -.8075 1.2024 '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' 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 83.14(17) O Sr O 3 34_545 93.23(10) O Sr O 4 34_545 76.86(12) O Sr O 3 27 76.86(12) O Sr O 4 27 93.22(10) O Sr O 34_545 27 166.87(16) O Sr O 3 8 134.73(6) O Sr O 4 8 71.26(14) O Sr O 34_545 8 115.36(13) O Sr O 27 8 68.29(14) O Sr O 3 18_544 71.26(13) O Sr O 4 18_544 134.73(6) O Sr O 34_545 18_544 68.29(14) O Sr O 27 18_544 115.36(13) O Sr O 8 18_544 150.37(16) O Sr O 3 25 121.34(5) O Sr O 4 25 136.88(12) O Sr O 34_545 25 129.78(2) O Sr O 27 25 63.33(15) O Sr O 8 25 66.58(14) O Sr O 18_544 25 88.29(11) O Sr O 3 35_545 136.88(12) O Sr O 4 35_545 121.34(5) O Sr O 34_545 35_545 63.33(15) O Sr O 27 35_545 129.78(2) O Sr O 8 35_545 88.30(11) O Sr O 18_544 35_545 66.58(14) O Sr O 25 35_545 66.67(15) O Sr Pt 3 7 115.89(8) O Sr Pt 4 7 99.96(8) O Sr Pt 34_545 7 150.33(8) O Sr Pt 27 7 39.13(8) O Sr Pt 8 7 39.11(8) O Sr Pt 18_544 7 124.58(8) O Sr Pt 25 7 38.91(7) O Sr Pt 35_545 7 95.58(8) O Sr Pt 3 16_544 99.96(8) O Sr Pt 4 16_544 115.89(8) O Sr Pt 34_545 16_544 39.13(8) O Sr Pt 27 16_544 150.33(8) O Sr Pt 8 16_544 124.58(8) O Sr Pt 18_544 16_544 39.11(8) O Sr Pt 25 16_544 95.58(8) O Sr Pt 35_545 16_544 38.91(7) Pt Sr Pt 7 16_544 131.909(19) O Sr Cd 3 . 41.57(8) O Sr Cd 4 . 41.57(8) O Sr Cd 34_545 . 83.44(8) O Sr Cd 27 . 83.43(8) O Sr Cd 8 . 104.81(8) O Sr Cd 18_544 . 104.82(8) O Sr Cd 25 . 146.67(8) O Sr Cd 35_545 . 146.67(8) Pt Sr Cd 7 . 114.045(10) Pt Sr Cd 16_544 . 114.046(10) O Sr Sr 3 32 86.37(8) O Sr Sr 4 32 48.82(8) O Sr Sr 34_545 32 125.39(8) O Sr Sr 27 32 46.42(8) O Sr Sr 8 32 48.66(8) O Sr Sr 18_544 32 155.13(8) O Sr Sr 25 32 94.47(7) O Sr Sr 35_545 32 136.73(8) Pt Sr Sr 7 32 55.7170(10) Pt Sr Sr 16_544 32 163.012(10) Cd Sr Sr . 32 61.160(7) O Cd O 2 6 148.06(18) O Cd O 2 4 130.57(18) O Cd O 6 4 74.40(14) O Cd O 2 5 92.22(18) O Cd O 6 5 74.40(14) O Cd O 4 5 74.40(14) O Cd O 2 . 74.40(14) O Cd O 6 . 92.22(17) O Cd O 4 . 148.06(18) O Cd O 5 . 130.57(18) O Cd O 2 3 74.40(14) O Cd O 6 3 130.57(18) O Cd O 4 3 92.22(17) O Cd O 5 3 148.06(18) O Cd O . 3 74.40(14) O Cd Pt 2 . 44.28(9) O Cd Pt 6 . 135.72(9) O Cd Pt 4 . 135.72(9) O Cd Pt 5 . 135.72(9) O Cd Pt . . 44.28(9) O Cd Pt 3 . 44.28(9) O Cd Pt 2 4 135.72(9) O Cd Pt 6 4 44.28(9) O Cd Pt 4 4 44.28(9) O Cd Pt 5 4 44.28(9) O Cd Pt . 4 135.72(9) O Cd Pt 3 4 135.72(9) Pt Cd Pt . 4 180.0 O Cd Sr 2 3 46.11(9) O Cd Sr 6 3 114.72(9) O Cd Sr 4 3 105.97(9) O Cd Sr 5 3 46.11(9) O Cd Sr . 3 105.97(9) O Cd Sr 3 3 114.72(9) Pt Cd Sr . 3 90.0 Pt Cd Sr 4 3 90.0 O Cd Sr 2 2 114.72(9) O Cd Sr 6 2 46.11(9) O Cd Sr 4 2 114.72(9) O Cd Sr 5 2 105.97(9) O Cd Sr . 2 46.11(9) O Cd Sr 3 2 105.97(9) Pt Cd Sr . 2 90.0 Pt Cd Sr 4 2 90.0 Sr Cd Sr 3 2 120.0 O Cd Sr 2 . 105.97(9) O Cd Sr 6 . 105.97(9) O Cd Sr 4 . 46.11(9) O Cd Sr 5 . 114.72(9) O Cd Sr . . 114.72(9) O Cd Sr 3 . 46.11(9) Pt Cd Sr . . 90.0 Pt Cd Sr 4 . 90.0 Sr Cd Sr 3 . 120.0 Sr Cd Sr 2 . 120.0 O Cd Sr 2 33_445 101.13(9) O Cd Sr 6 33_445 48.88(9) O Cd Sr 4 33_445 102.14(9) O Cd Sr 5 33_445 46.00(9) O Cd Sr . 33_445 89.36(9) O Cd Sr 3 33_445 163.75(9) Pt Cd Sr . 33_445 122.119(3) Pt Cd Sr 4 33_445 57.881(3) Sr Cd Sr 3 33_445 68.795(9) Sr Cd Sr 2 33_445 61.160(7) Sr Cd Sr . 33_445 147.573(4) O Pt O . 21 92.69(15) O Pt O . 3 87.31(15) O Pt O 21 3 180.0(3) O Pt O . 2 87.31(15) O Pt O 21 2 92.69(15) O Pt O 3 2 87.31(15) O Pt O . 20 92.69(15) O Pt O 21 20 87.31(15) O Pt O 3 20 92.69(15) O Pt O 2 20 180.0(3) O Pt O . 19 180.0(2) O Pt O 21 19 87.31(15) O Pt O 3 19 92.69(15) O Pt O 2 19 92.69(15) O Pt O 20 19 87.31(15) O Pt Cd . . 52.86(10) O Pt Cd 21 . 127.14(10) O Pt Cd 3 . 52.86(10) O Pt Cd 2 . 52.86(10) O Pt Cd 20 . 127.14(10) O Pt Cd 19 . 127.14(10) O Pt Cd . 19 127.14(10) O Pt Cd 21 19 52.86(10) O Pt Cd 3 19 127.14(10) O Pt Cd 2 19 127.14(10) O Pt Cd 20 19 52.86(10) O Pt Cd 19 19 52.86(10) Cd Pt Cd . 19 180.0 O Pt Sr . 15_554 54.60(10) O Pt Sr 21 15_554 57.52(10) O Pt Sr 3 15_554 122.48(10) O Pt Sr 2 15_554 125.78(10) O Pt Sr 20 15_554 54.22(10) O Pt Sr 19 15_554 125.40(10) Cd Pt Sr . 15_554 107.427(2) Cd Pt Sr 19 15_554 72.573(2) O Pt Sr . 27_445 125.40(10) O Pt Sr 21 27_445 122.48(10) O Pt Sr 3 27_445 57.52(10) O Pt Sr 2 27_445 54.22(10) O Pt Sr 20 27_445 125.78(10) O Pt Sr 19 27_445 54.60(10) Cd Pt Sr . 27_445 72.573(2) Cd Pt Sr 19 27_445 107.427(2) Sr Pt Sr 15_554 27_445 180.000(7) O Pt Sr . 13_444 122.48(10) O Pt Sr 21 13_444 54.22(10) O Pt Sr 3 13_444 125.78(10) O Pt Sr 2 13_444 54.60(10) O Pt Sr 20 13_444 125.40(10) O Pt Sr 19 13_444 57.52(10) Cd Pt Sr . 13_444 107.427(2) Cd Pt Sr 19 13_444 72.573(2) Sr Pt Sr 15_554 13_444 111.437(2) Sr Pt Sr 27_445 13_444 68.563(2) O Pt Sr . 25 57.52(10) O Pt Sr 21 25 125.78(10) O Pt Sr 3 25 54.22(10) O Pt Sr 2 25 125.40(10) O Pt Sr 20 25 54.60(10) O Pt Sr 19 25 122.48(10) Cd Pt Sr . 25 72.573(2) Cd Pt Sr 19 25 107.426(2) Sr Pt Sr 15_554 25 68.563(2) Sr Pt Sr 27_445 25 111.437(2) Sr Pt Sr 13_444 25 180.0 Pt O Cd . . 82.86(13) Pt O Sr . 2 169.43(19) Cd O Sr . 2 92.32(12) Pt O Sr . 26_455 86.65(13) Cd O Sr . 26_455 94.29(12) Sr O Sr 2 26_455 103.14(12) Pt O Sr . 15_554 86.29(12) Cd O Sr . 15_554 168.88(16) Sr O Sr 2 15_554 97.98(12) Sr O Sr 26_455 15_554 87.47(11) Pt O Sr . 25 83.57(12) Cd O Sr . 25 91.29(12) Sr O Sr 2 25 87.15(11) Sr O Sr 26_455 25 168.06(15) Sr O Sr 15_554 25 85.08(10) _cod_database_fobs_code 2011854 _journal_paper_doi 10.1107/S0108270100020060