B-IncStrDB
Home
(current)
Explore the database
Validate CIF
Report an error
About us
Log in
Download CIF
#\#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_comp1012995348 loop_ _publ_author_name _publ_author_address 'Ukei, Kazutoshi' ;Institute for Materials Research Tohoku University Katahira Sendai 980 Japan ; 'Shishido, Toetsu' ;Institute for Materials Research Tohoku University Katahira Sendai 980 Japan ; 'Fukuda, Tsuguo' ;Institute for Materials Research Tohoku University Katahira Sendai 980 Japan ; _publ_section_title 'Structure of the Incommensurate composite crystal [Sr~2~Cu~2~O~3~][CuO~2~]~x~ (x=1.436)' _journal_name_full 'Acta Crystallographica Section B' _journal_volume 50 _journal_year 1994 _journal_page_first 42 _journal_page_last 45 _journal_paper_doi https://doi.org/10.1107/S010876819300905X _publ_contact_author_name ? _publ_contact_author_email ? _cell_subsystems_number 2 _cell_modulation_dimension 1 _chemical_formula_sum 'Sr2 Cu3.436 O5.872' _chemical_name_common ? _chemical_name_mineral ? _exptl_crystal_type_of_structure comp _exptl_absorpt_coefficient_mu 28.9 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0 0 1.436(2) loop_ _cell_subsystem_code _cell_subsystem_description _cell_subsystem_matrix_W_1_1 _cell_subsystem_matrix_W_1_2 _cell_subsystem_matrix_W_1_3 _cell_subsystem_matrix_W_1_4 _cell_subsystem_matrix_W_2_1 _cell_subsystem_matrix_W_2_2 _cell_subsystem_matrix_W_2_3 _cell_subsystem_matrix_W_2_4 _cell_subsystem_matrix_W_3_1 _cell_subsystem_matrix_W_3_2 _cell_subsystem_matrix_W_3_3 _cell_subsystem_matrix_W_3_4 _cell_subsystem_matrix_W_4_1 _cell_subsystem_matrix_W_4_2 _cell_subsystem_matrix_W_4_3 _cell_subsystem_matrix_W_4_4 1 'subsystem 1' 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 'subsystem 2' 1 0 0 0 0 1 0 0 0 0 0 1 0 0 1 0 _cell_length_a 11.457(5) _cell_length_b 13.409(9) _cell_length_c 3.935(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 420.9 _cell_formula_units_Z 4 _space_group_crystal_system orthorhombic _space_group_ssg_name X21ma(00\g)0s0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 x1+1/2,-x2,-x3,-x4+1/2 3 x1+1/2,x2,-x3,-x4 4 x1,-x2,x3,x4+1/2 5 x1,x2+1/2,x3+1/2,x4+1/2 6 x1+1/2,-x2+1/2,-x3+1/2,-x4 7 x1+1/2,x2+1/2,-x3+1/2,-x4+1/2 8 x1,-x2+1/2,x3+1/2,x4 _diffrn_ambient_temperature 298 _diffrn_source x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_probe x-ray _diffrn_reflns_number 1133 _diffrn_reflns_av_R_equivalents 0.110 _diffrn_reflns_satellite_order_max ? _reflns_threshold_expression I>3\s(I) _reflns_number_gt 314 _refine_ls_R_factor_gt 0.057 _refine_special_details ;The description of the structure has been standardized using the W matrices needed To relate both subsystems. WARNING: The published thermal displacement parameters, Biso, have been converted to Uiso. ; loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt hk00 'Common reflections' 51 0.042 hkl0 '1st subsystem' 138 0.059 hk0m '2nd subsystem' 125 0.071 loop_ _atom_type_symbol Sr Cu O loop_ _atom_site_label _atom_site_type_symbol _atom_site_subsystem_code _atom_site_occupancy _atom_site_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type Sr Sr 1 1 8 0.25 0.1284(3) 0.25 0.4(1) Uiso Cu(1) Cu 1 1 4 -0.0890(7) 0.0 0.25 0.9(1) Uiso Cu(2) Cu 1 1 4 0.0805(7) 0.0 -0.25 0.1(1) Uiso O(1) O 1 1 4 -0.081(3) 0.0 -0.25 1.0 Uiso O(2) O 1 1 4 0.077(3) 0.0 0.25 1.0 Uiso O(3) O 1 1 4 0.255(2) 0.0 -0.25 1.0 Uiso Cu(3) Cu 2 1 4 0.000(1) 0.25 0.139(2) 1.15(7) Uiso O(4) O 2 1 4 -0.108(2) 0.25 0.67(1) 1.0 Uiso O(5) O 2 1 4 0.113(3) 0.25 0.60(2) 1.0 Uiso 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 0 1.436 2 0 0 2.872 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Srx1 Sr x 1 Sry1 Sr y 1 Srz1 Sr z 1 Srx2 Sr x 2 Sry2 Sr y 2 Srz2 Sr z 2 Cu(1)y1 Cu(1) y 1 Cu(2)y1 Cu(2) y 1 O(1)y1 O(1) y 1 O(2)y1 O(2) y 1 O(3)y1 O(3) y 1 Cu(3)y1 Cu(3) y 1 O(4)y1 O(4) y 1 O(5)y1 O(5) y 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_sin _atom_site_displace_Fourier_param_cos Srx1 -0.0019(9) 0.009(1) Sry1 0.001(1) 0.0016(5) Srz1 -0.028(5) -0.02(1) Srx2 0.004(1) 0.003(3) Sry2 -0.001(3) -0.003(3) Srz2 -0.028(6) 0.02(1) Cu(1)y1 -0.007(2) 0.000(4) Cu(2)y1 0.000(4) 0.007(2) O(1)y1 0.01(1) 0.00(2) O(2)y1 0.00(2) -0.01(2) O(3)y1 0.01(1) 0.012(4) Cu(3)y1 -0.001(2) 0.00(2) O(4)y1 -0.01(1) -0.015(5) O(5)y1 -0.01(8) 0.03(6) loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id SrU1 Sr Uiso 1 SrU2 Sr Uiso 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_sin _atom_site_U_Fourier_param_cos SrU1 0.9(4) 0.0(2) SrU2 0.7(7) 0.2(8)