#------------------------------------------------------------------------------ #$Date: 2020-01-30 12:20:43 +0200 (Thu, 30 Jan 2020) $ #$Revision: 247377 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/71/1557191.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1557191 loop_ _publ_author_name 'Giester, G.' _publ_section_title ; Synthesis and Crystal Structure of the New Polymorph Cu3Fe2(SeO3)6-II ; _journal_name_full 'Acta Chemica Scandinavica' _journal_page_first 501 _journal_page_last 514 _journal_paper_doi 10.3891/acta.chem.scand.51-0501 _journal_volume 51 _journal_year 1997 _chemical_formula_sum 'Cu3 Fe2 O18 Se6' _chemical_formula_weight 1064.08 _chemical_name_common Cu3Fe2(SeO3)6-II _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90. _cell_angle_beta 92.72(1) _cell_angle_gamma 90. _cell_formula_units_Z 2 _cell_length_a 5.362(1) _cell_length_b 18.840(4) _cell_length_c 7.612(2) _cell_volume 768.1(3) _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 20.25 _exptl_crystal_density_diffrn 4.601 _exptl_crystal_F_000 974 _refine_ls_number_parameters 134 _refine_ls_number_reflns 2113 _refine_ls_R_factor_gt 0.029 _refine_ls_wR_factor_gt 0.048 _cod_data_source_file Acta-Chem-Scand-1997-51-501.cif _cod_data_source_block 1 _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 1557191 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0154(3) 0.0125(3) 0.0078(2) 0.00031(19) 0.0004(2) -0.0051(2) Cu2 0.0206(2) 0.0406(3) 0.01226(19) -0.01254(18) 0.00861(17) -0.0182(2) Fe 0.0089(2) 0.01044(19) 0.00815(18) -0.00015(16) 0.00032(16) -0.00112(17) Se1 0.01205(14) 0.01051(13) 0.00771(12) 0.00006(10) -0.00065(11) -0.00130(12) Se2 0.01139(15) 0.01011(14) 0.01176(13) -0.00174(11) -0.00141(11) 0.00059(12) Se3 0.00903(14) 0.01410(14) 0.00731(12) -0.00038(11) 0.00076(10) -0.00075(12) O1 0.0134(12) 0.0215(13) 0.0122(10) 0.0067(9) 0.0006(9) -0.0036(10) O2 0.0152(12) 0.0224(12) 0.0103(10) 0.0047(9) 0.0024(9) 0.0038(10) O3 0.0175(13) 0.0349(15) 0.0082(10) -0.0052(10) 0.0043(9) -0.0175(12) O4 0.0155(12) 0.0106(10) 0.0106(10) -0.0046(8) -0.0015(9) 0.0046(9) O5 0.0113(12) 0.0184(13) 0.0310(14) -0.0098(10) 0.0073(11) -0.0015(10) O6 0.0129(11) 0.0166(11) 0.0116(10) -0.0018(8) -0.0027(9) -0.0032(9) O7 0.0169(13) 0.0402(16) 0.0199(12) -0.0202(12) 0.0070(11) -0.0129(13) O8 0.0122(11) 0.0125(11) 0.0134(10) 0.0027(8) -0.0036(9) -0.0037(9) O9 0.0097(11) 0.0144(10) 0.0119(10) -0.0028(8) 0.0028(9) -0.0018(9) loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cu1 Cu 0 0 0.5 0.01190(1) Cu2 Cu 0.39495(10) 0.00699(3) 0.17958(6) 0.02426(12) Fe Fe 0.97516(9) 0.15697(2) 0.74255(6) 0.00917(9) Se1 Se 0.88137(6) 0.097989(17) 0.14034(4) 0.01013(6) Se2 Se 0.48197(6) 0.221800(17) 0.94122(4) 0.01115(7) Se3 Se 0.45730(6) 0.116950(18) 0.52537(4) 0.01014(6) O1 O 0.0684(5) 0.10858(13) -0.0293(3) 0.0157(5) O2 O 0.0587(5) 0.03926(14) 0.2623(3) 0.0159(5) O3 O 0.6621(5) 0.04323(15) 0.0424(3) 0.0201(6) O4 O 0.4254(5) 0.30717(12) 0.9959(3) 0.0123(4) O5 O 0.7571(5) 0.23052(14) 0.8408(4) 0.0201(5) O6 O 0.2793(5) 0.21494(13) 0.7632(3) 0.0138(5) O7 O 0.5501(5) 0.05767(16) 0.3777(3) 0.0255(6) O8 O 0.6758(5) 0.09252(13) 0.6891(3) 0.0128(4) O9 O 0.1968(4) 0.07798(12) 0.6140(3) 0.0119(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cu Cu 0.3201 1.2651 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 ' 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Se1 O3 99.18(12) 1_655 . . yes O2 Se1 O3 101.55(13) 1_655 . . yes O1 Se1 O2 99.06(12) 1_655 . 1_655 yes O4 Se2 O5 100.84(13) . . . yes O4 Se2 O6 98.80(12) . . . yes O5 Se2 O6 100.61(13) . . . yes O7 Se3 O8 95.35(12) . . . yes O7 Se3 O9 104.35(12) . . . yes O8 Se3 O9 97.86(11) . . . yes O2 Cu1 O9 91.07(10) . . . yes O2 Cu1 O7 73.83(9) . . 1_455 yes O2 Cu1 O8 110.64(9) . . 1_455 yes O2 Cu1 O2 180.00 . . 3_556 yes O2 Cu1 O9 88.93(10) . . 3_556 yes O2 Cu1 O7 106.17(9) . . 3_656 yes O2 Cu1 O8 69.36(9) . . 3_656 yes O7 Cu1 O9 107.07(9) 1_455 . . yes O8 Cu1 O9 69.88(8) 1_455 . . yes O2 Cu1 O9 88.93(10) 3_556 . . yes O9 Cu1 O9 180.00 . . 3_556 yes O7 Cu1 O9 72.93(9) 3_656 . . yes O8 Cu1 O9 110.12(8) 3_656 . . yes O7 Cu1 O8 52.83(7) 1_455 . 1_455 yes O2 Cu1 O7 106.17(9) 3_556 . 1_455 yes O7 Cu1 O9 72.93(9) 1_455 . 3_556 yes O7 Cu1 O7 180.00 1_455 . 3_656 yes O7 Cu1 O8 127.17(7) 1_455 . 3_656 yes O2 Cu1 O8 69.36(9) 3_556 . 1_455 yes O8 Cu1 O9 110.12(8) 1_455 . 3_556 yes O7 Cu1 O8 127.17(7) 3_656 . 1_455 yes O8 Cu1 O8 180.00 1_455 . 3_656 yes O2 Cu1 O9 91.07(10) 3_556 . 3_556 yes O2 Cu1 O7 73.83(9) 3_556 . 3_656 yes O2 Cu1 O8 110.64(9) 3_556 . 3_656 yes O7 Cu1 O9 107.07(9) 3_656 . 3_556 yes O8 Cu1 O9 69.88(8) 3_656 . 3_556 yes O7 Cu1 O8 52.83(7) 3_656 . 3_656 yes O2 Cu2 O3 138.76(11) . . . yes O2 Cu2 O7 88.05(11) . . . yes O2 Cu2 O3 108.01(11) . . 3_655 yes O2 Cu2 O8 86.48(10) . . 3_656 yes O3 Cu2 O7 86.83(11) . . . yes O3 Cu2 O3 78.07(11) . . 3_655 yes O3 Cu2 O8 134.75(11) . . 3_656 yes O3 Cu2 O7 163.30(11) 3_655 . . yes O7 Cu2 O8 98.36(11) . . 3_656 yes O3 Cu2 O8 87.49(10) 3_655 . 3_656 yes O5 Fe O8 91.07(11) . . . yes O5 Fe O6 94.79(11) . . 1_655 yes O5 Fe O9 175.17(11) . . 1_655 yes O1 Fe O5 96.80(11) 1_656 . . yes O4 Fe O5 93.62(11) 4_554 . . yes O6 Fe O8 172.26(10) 1_655 . . yes O8 Fe O9 86.81(9) . . 1_655 yes O1 Fe O8 93.65(10) 1_656 . . yes O4 Fe O8 86.86(10) 4_554 . . yes O6 Fe O9 86.96(10) 1_655 . 1_655 yes O1 Fe O6 90.66(10) 1_656 . 1_655 yes O4 Fe O6 87.74(10) 4_554 . 1_655 yes O1 Fe O9 87.67(10) 1_656 . 1_655 yes O4 Fe O9 81.94(9) 4_554 . 1_655 yes O1 Fe O4 169.55(10) 1_656 . 4_554 yes Se1 O1 Fe 125.83(15) 1_455 . 1_454 yes Cu1 O2 Cu2 110.55(12) . . . yes Se1 O2 Cu1 128.83(15) 1_455 . . yes Se1 O2 Cu2 120.39(13) 1_455 . . yes Se1 O3 Cu2 119.27(13) . . . yes Se1 O3 Cu2 138.44(15) . . 3_655 yes Cu2 O3 Cu2 101.93(13) . . 3_655 yes Se2 O4 Fe 122.28(13) . . 4_455 yes Se2 O5 Fe 129.91(15) . . . yes Se2 O6 Fe 127.08(13) . . 1_455 yes Se3 O7 Cu2 136.01(16) . . . yes Se3 O7 Cu1 108.53(11) . . 1_655 yes Cu1 O7 Cu2 113.79(12) 1_655 . . yes Se3 O8 Fe 119.00(13) . . . yes Se3 O8 Cu1 101.77(10) . . 1_655 yes Se3 O8 Cu2 115.77(13) . . 3_656 yes Cu1 O8 Fe 88.40(9) 1_655 . . yes Cu2 O8 Fe 125.23(12) 3_656 . . yes Cu1 O8 Cu2 80.25(8) 1_655 . 3_656 yes Se3 O9 Cu1 124.21(12) . . . yes Se3 O9 Fe 110.64(11) . . 1_455 yes Cu1 O9 Fe 114.47(10) . . 1_455 yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Se1 O3 1.709(3) . . yes Se1 O1 1.684(3) . 1_655 yes Se1 O2 1.705(3) . 1_655 yes Se2 O4 1.692(2) . . yes Se2 O5 1.701(3) . . yes Se2 O6 1.701(2) . . yes Se3 O7 1.677(3) . . yes Se3 O8 1.732(3) . . yes Se3 O9 1.742(2) . . yes Cu1 O2 1.994(2) . . yes Cu1 O9 1.984(2) . . yes Cu1 O7 2.767(3) . 1_455 yes Cu1 O8 2.893(3) . 1_455 yes Cu1 O2 1.994(2) . 3_556 yes Cu1 O9 1.984(2) . 3_556 yes Cu1 O7 2.767(3) . 3_656 yes Cu1 O8 2.893(3) . 3_656 yes Cu2 O2 2.031(3) . . yes Cu2 O3 1.937(3) . . yes Cu2 O7 1.939(3) . . yes Cu2 O3 1.948(3) . 3_655 yes Cu2 O8 2.167(3) . 3_656 yes Fe O5 1.982(3) . . yes Fe O8 2.038(3) . . yes Fe O6 1.963(3) . 1_655 yes Fe O9 2.167(2) . 1_655 yes Fe O1 2.004(2) . 1_656 yes Fe O4 2.001(2) . 4_554 yes 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 Se1 O3 Cu2 176.89(16) 1_655 . . . no O1 Se1 O3 Cu2 5.3(3) 1_655 . . 3_655 no O2 Se1 O3 Cu2 75.60(18) 1_655 . . . no O2 Se1 O3 Cu2 -96.0(2) 1_655 . . 3_655 no O3 Se1 O2 Cu2 102.67(16) . . 1_655 1_655 no O5 Se2 O4 Fe -104.55(18) . . . 4_455 no O6 Se2 O4 Fe 152.78(16) . . . 4_455 no O4 Se2 O5 Fe 176.9(2) . . . . no O6 Se2 O5 Fe -81.9(2) . . . . no O4 Se2 O6 Fe -112.24(17) . . . 1_455 no O5 Se2 O6 Fe 144.90(17) . . . 1_455 no O8 Se3 O7 Cu2 152.3(2) . . . . no O8 Se3 O7 Cu1 -11.37(13) . . . 1_655 no O9 Se3 O7 Cu2 52.8(2) . . . . no O9 Se3 O7 Cu1 -110.91(12) . . . 1_655 no O7 Se3 O8 Fe 105.28(16) . . . . no O7 Se3 O8 Cu1 10.52(12) . . . 1_655 no O7 Se3 O8 Cu2 -74.24(15) . . . 3_656 no O9 Se3 O8 Fe -149.40(14) . . . . no O9 Se3 O8 Cu1 115.84(10) . . . 1_655 no O9 Se3 O8 Cu2 31.08(14) . . . 3_656 no O7 Se3 O9 Cu1 -19.12(17) . . . . no O7 Se3 O9 Fe -161.43(12) . . . 1_455 no O8 Se3 O9 Cu1 -116.74(15) . . . . no O8 Se3 O9 Fe 100.95(12) . . . 1_455 no O9 Cu1 O2 Cu2 83.20(12) . . . . no O9 Cu1 O2 Se1 -91.27(18) . . . 1_455 no O7 Cu1 O2 Cu2 -169.33(14) 1_455 . . . no O8 Cu1 O2 Cu2 152.06(10) 1_455 . . . no O9 Cu1 O2 Cu2 -96.80(12) 3_556 . . . no O7 Cu1 O2 Cu2 10.67(14) 3_656 . . . no O8 Cu1 O2 Cu2 -27.94(10) 3_656 . . . no O2 Cu1 O9 Se3 -34.39(15) . . . . no O2 Cu1 O9 Fe 106.66(12) . . . 1_455 no O7 Cu1 O9 Se3 -107.79(14) 1_455 . . . no O8 Cu1 O9 Se3 -146.02(16) 1_455 . . . no O2 Cu1 O9 Se3 145.62(15) 3_556 . . . no O7 Cu1 O9 Se3 72.21(14) 3_656 . . . no O8 Cu1 O9 Se3 33.98(16) 3_656 . . . no O2 Cu1 O8 Cu2 24.66(9) . . 3_656 . no O9 Cu1 O8 Cu2 -58.63(10) . . 3_656 . no O3 Cu2 O2 Cu1 -145.53(13) . . . . no O3 Cu2 O2 Se1 29.5(2) . . . 1_455 no O7 Cu2 O2 Cu1 -62.58(14) . . . . no O7 Cu2 O2 Se1 112.42(17) . . . 1_455 no O3 Cu2 O2 Cu1 122.12(13) 3_655 . . . no O3 Cu2 O2 Se1 -62.87(18) 3_655 . . 1_455 no O8 Cu2 O2 Cu1 35.92(12) 3_656 . . . no O8 Cu2 O2 Se1 -149.08(16) 3_656 . . 1_455 no O2 Cu2 O3 Se1 81.9(2) . . . . no O2 Cu2 O3 Cu2 -103.79(16) . . . 3_655 no O7 Cu2 O3 Se1 -1.49(17) . . . . no O7 Cu2 O3 Cu2 172.82(14) . . . 3_655 no O3 Cu2 O3 Se1 -174.31(19) 3_655 . . . no O3 Cu2 O3 Cu2 0.00(12) 3_655 . . 3_655 no O8 Cu2 O3 Se1 -100.13(19) 3_656 . . . no O8 Cu2 O3 Cu2 74.19(16) 3_656 . . 3_655 no O2 Cu2 O7 Se3 -12.1(2) . . . . no O2 Cu2 O7 Cu1 151.00(12) . . . 1_655 no O3 Cu2 O7 Se3 127.0(2) . . . . no O3 Cu2 O7 Cu1 -69.95(13) . . . 1_655 no O8 Cu2 O7 Se3 -98.2(2) 3_656 . . . no O2 Cu2 O3 Se1 -34.8(3) . . 3_655 3_655 no O2 Cu2 O3 Cu2 137.68(11) . . 3_655 3_655 no O3 Cu2 O3 Se1 -172.5(3) . . 3_655 3_655 no O3 Cu2 O3 Cu2 0.00(12) . . 3_655 3_655 no O2 Cu2 O8 Cu1 -22.58(8) . . 3_656 . no O2 Cu2 O8 Se3 -121.03(14) . . 3_656 3_656 no O2 Cu2 O8 Fe 58.45(15) . . 3_656 3_656 no O3 Cu2 O8 Cu1 158.76(11) . . 3_656 . no O3 Cu2 O8 Se3 60.31(19) . . 3_656 3_656 no O3 Cu2 O8 Fe -120.21(16) . . 3_656 3_656 no O7 Cu2 O8 Cu1 64.92(9) . . 3_656 . no O7 Cu2 O8 Se3 -33.53(16) . . 3_656 3_656 no O7 Cu2 O8 Fe 145.95(15) . . 3_656 3_656 no O8 Fe O5 Se2 28.9(2) . . . . no O6 Fe O5 Se2 -156.1(2) 1_655 . . . no O1 Fe O5 Se2 -64.9(2) 1_656 . . . no O4 Fe O5 Se2 115.8(2) 4_554 . . . no O5 Fe O8 Se3 68.93(16) . . . . no O5 Fe O8 Cu1 171.52(10) . . . 1_655 no O5 Fe O8 Cu2 -111.60(16) . . . 3_656 no O9 Fe O8 Se3 -106.73(15) 1_655 . . . no O9 Fe O8 Cu2 72.74(14) 1_655 . . 3_656 no O1 Fe O8 Se3 165.82(15) 1_656 . . . no O1 Fe O8 Cu2 -14.72(15) 1_656 . . 3_656 no O4 Fe O8 Se3 -24.64(15) 4_554 . . . no O4 Fe O8 Cu2 154.83(15) 4_554 . . 3_656 no O5 Fe O6 Se2 87.26(18) . . 1_655 1_655 no O8 Fe O9 Se3 152.89(12) . . 1_655 1_655 no O5 Fe O4 Se2 54.54(18) . . 4_554 4_554 no O8 Fe O4 Se2 145.42(17) . . 4_554 4_554 no