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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ data_KSE loop_ _publ_author_name 'Yamada, N.' 'Ikeda, T.' _publ_section_title 'Incommensurately Modulated Structure of K~2~SeO~4~' _journal_name_full 'J. Phys. Soc. Jpn.' _journal_volume 53 _journal_year 1984 _journal_page_first 2555 _journal_page_last 2564 _journal_paper_doi https://doi.org/10.1143/JPSJ.53.2555 _cell_length_a 7.661(4) _cell_length_b 10.466(8) _cell_length_c 6.003(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 481.3(5) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 3.051 _exptl_absorpt_coefficient_mu 9.424 _cell_measurement_temperature 113 _space_group_crystal_system orthorhombic _space_group_ssg_name_WJJ 'P:P n a m:-1 s s' _space_group_ssg_name Pnam(\a00)0ss loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 1/2+x1,1/2-x2,x3,1/2+x4 3 x1,x2,1/2-x3,1/2+x4 4 1/2+x1,1/2-x2,1/2-x3,x4 5 -x1,-x2,-x3,-x4 6 1/2-x1,1/2+x2,-x3,1/2-x4 7 -x1,-x2,1/2+x3,1/2-x4 8 1/2-x1,1/2+x2,1/2+x3,-x4 _space_group_name_H-M_alt 'P n a m' _chemical_formula_sum 'K2 O4 Se1' _chemical_formula_weight 221.2 _chemical_name_common ? _chemical_name_mineral ? _exptl_crystal_type_of_structure mod _cell_modulation_dimension 1 _diffrn_ambient_temperature 113 _diffrn_ambient_pressure ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_source 'X-ray tube' _diffrn_reflns_satellite_order_max 1 _exptl_special_details 'Modulation wave vector not given' _refine_special_details ; WARNING: The published thermal displacement parameters have been converted to U,s. The calculated standard uncertainties (s.u.) have been based uniquely on the published ones without considering the s.u. of any other quantity involved in such conversion. ; loop_ _atom_type_symbol Se K O loop_ _atom_site_label _atom_site_type_symbol _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type Se Se 4 1 0.2222(6) 0.4187(6) 0.25 ? Uani K1 K 4 1 0.1670(14) 0.0809(15) 0.25 ? Uani K2 K 4 1 -0.0017(14) 0.7075(15) 0.25 ? Uani O1 O 8 1 0.2891(40) 0.3413(38) 0.0277(36) ? Uani O2 O 4 1 0.3121(52) 0.5617(49) 0.25 ? Uani O3 O 4 1 0.0093(49) 0.4291(55) 0.25 ? Uani _refine_ls_mod_func_description 'Displacive modulation:Fourier series. 1st-order harmonics.' _refine_ls_F_calc_details '10 points Gaussian integration' loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.3 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.3 0 0 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_wave_vector_seq_id _atom_site_displace_Fourier_axis Se1z Se 1 z K11z K1 1 z K21z K2 1 z O11x O1 1 x O11y O1 1 y O11z O1 1 z O21z O2 1 z O31z O3 1 z loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Se1z 0.0053(3) 0.0080(3) K11z 0.0105(7) -0.0081(7) K21z -0.0068(8) -0.0154(6) O11x 0.0152(21) -0.0141(19) O11y 0.0107(16) -0.0019(18) O11z 0.0006(17) 0.0044(17) O21z 0.0296(23) -0.0010(27) O31z 0.0008(32) 0.0381(22) loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 Se Se 0.0051(3) 0.0067(6) 0.00365(18) 0.0004(4) 0 0 K1 K 0.0062(6) 0.0122(6) 0.0077(7) 0.0020(12) 0 0 K2 K 0.0059(6) 0.0078(6) 0.0069(7) 0.0004(8) 0 0 O1 O 0.019(3) 0.017(2) 0.0077(16) 0.009(4) 0.000(3) -0.010(3) O2 O 0.014(3) 0.012(3) 0.015(3) -0.010(4) 0 0 O3 O 0.005(2) 0.020(3) 0.020(4) 0.004(4) 0 0 _reflns_number_gt ? _refine_ls_R_factor_gt 0.082 _refine_ls_wR_factor_all ? loop_ _reflns_class_code _reflns_class_description _reflns_class_R_factor_gt Main 'Main reflections' 0.046 Sat1 '1st-order satellites' 0.087