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_I _audit_update_record '2013-06-05 # Formatted by IUCr publCIF' _audit_creation_method 'Jana2006 Version : 02/03/2013' _journal_date_recd_electronic 2013-01-30 _journal_date_from_coeditor 2013-05-22 _journal_date_accepted 2013-05-22 _journal_date_printers_first 2013-05-31 _journal_date_proofs_out 2013-06-05 _journal_date_proofs_in 2013-06-07 _journal_coeditor_code DK5013 _journal_paper_doi https://doi.org/10.1107/S2052519213014231 _journal_techeditor_code B131423 _iucr_compatibility_tag ACTA95 _journal_paper_category FA _journal_coden_ASTM ASBSDK _journal_coden_Cambridge 622 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2013 _journal_volume 69 _journal_issue 04 _journal_page_first 329 _journal_page_last 335 _publ_contact_author_name 'Bolotina, Nadezhda ' _publ_contact_author_address ;Institute of Crystallography RAS Laboratory of Crystallography 119333 Moscow, Russian Federation # address ; _publ_contact_author_email bolotina@ns.crys.ras.ru _publ_requested_journal 'Acta Crystallographica Section B' _publ_section_title ;Modulated structure of Lu~4~AlCu~2~B~9~O~23~ from low temperature single-crystal X-ray data ; _publ_section_title_footnote ? loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Bolotina, Nadezhda' '? # footnote' ;Institute of Crystallography RAS Laboratory of Crystallography 119333 Moscow, Russian Federation # address ; 'Plachinda, Paul' '? # footnote' ;Portland State University (currently FEI Company) Portland, USA # address ; 'Belokoneva, Elena' '? # footnote' ;Geological Faculty Lomonosov Moscow State University Leninskie Gory 1 GSP-1 119991 Moscow Russian Federation # address ; _chemical_formula_sum 'Al1 B9 Cu2 Lu4 O23' _chemical_formula_weight 1319.2 _space_group_crystal_system orthorhombic _space_group_ssg_name P21212(00\g)00s loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,x3,x4+1/2 3 -x1+1/2,x2+1/2,-x3,-x4+1/2 4 x1+1/2,-x2+1/2,-x3,-x4 _cell_length_a 12.591(1) _cell_length_b 12.591(1) _cell_length_c 4.7144(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 747.413 loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 1 0.495(3) 1 0 0 0 1 0 0 0 1 2 0.505(3) 0 -1 0 1 0 0 0 0 -1 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.000000 0.132000 _cell_formula_units_Z 2 _cell_measurement_temperature 110 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 5.86 _exptl_crystal_F_000 1168 _exptl_absorpt_coefficient_mu 29.12 _exptl_crystal_description columnar _exptl_crystal_size_max 0.088 _exptl_crystal_size_mid 0.019 _exptl_crystal_size_min 0.015 _exptl_crystal_colour 'transparent emerald-green' _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details 'Jana2006 (Petricek, Dusek & Palatinus, 2000)' _exptl_absorpt_correction_T_min 0.0408 _exptl_absorpt_correction_T_max 0.1349 _diffrn_ambient_temperature 110 _diffrn_radiation_type X-ray _diffrn_radiation_wavelength 0.7093 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'X-ray diffractometer' _diffrn_measurement_device_type 'IPDS STOE II' _diffrn_detector 'imaging plate (34 cm diameter)' _diffrn_measurement_method phi-scans _diffrn_reflns_number 40750 _diffrn_reflns_theta_min 1.71 _diffrn_reflns_theta_max 29.19 _diffrn_reflns_theta_full 29.19 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measured_fraction_theta_full 0.99 _diffrn_reflns_av_R_equivalents 0.0399 _diffrn_reflns_av_unetI/netI 0.0118 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_1_max 1 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe x-ray _reflns_number_total 6076 _reflns_number_gt 3378 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0386 _refine_ls_wR_factor_gt 0.0500 _refine_ls_R_factor_all 0.0530 _refine_ls_wR_factor_ref 0.0526 _refine_ls_goodness_of_fit_ref 1.19 _refine_ls_goodness_of_fit_gt 1.53 _refine_ls_number_reflns 6076 _refine_ls_number_parameters 217 _refine_ls_number_constraints 9 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0004F^2^) _refine_ls_shift/su_max 0.0461 _refine_ls_shift/su_mean 0.0091 _refine_diff_density_max 2.27 _refine_diff_density_min -2.60 _refine_ls_extinction_method 'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 3400(120) _refine_ls_abs_structure_details '2663 of Friedel pairs used in the refinement' loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al 0.0656 0.0524 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' B 0.0014 0.0007 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Cu 0.3240 1.2697 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Lu -0.4071 5.9047 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0113 0.0062 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Lu Lu 0.65032(4) 0.35435(4) 0.00313(13) Uani 0.01138(17) 4 1 d ? ? ? Lu' Lu 0.35243(4) 0.35148(4) -0.00254(13) Uani 0.01254(19) 4 1 d ? ? ? Cu Cu 0.8807(3) 0.5713(2) -0.0292(10) Uiso 0.0115(2) 4 0.5 d ? ? ? Cu' Cu 0.9158(3) 0.6093(3) -0.0270(8) Uiso 0.0115(2) 4 0.5 d ? ? ? Al Al 0.5 0.5 0.4931(16) Uiso 0.0101(4) 2 1 d ? ? ? B1 B 0.7158(10) 0.4979(10) 0.525(3) Uiso 0.0103(8) 4 1 d ? ? ? B1' B 0.4970(11) 0.2845(8) 0.448(3) Uiso 0.0103(8) 4 1 d ? ? ? B2 B 0.8511(9) 0.6453(10) 0.4656(15) Uiso 0.0118(11) 4 1 d ? ? ? B3 B 0.8208(10) 0.3250(10) 0.4787(15) Uiso 0.0116(11) 4 1 d ? ? ? B4 B 0 0.5 0.502(2) Uiso 0.0157(17) 2 1 d ? ? ? O1 O 0.6929(8) 0.5024(8) 0.249(2) Uiso 0.0136(5) 4 1 d ? ? ? O1' O 0.4994(9) 0.3068(8) 0.757(2) Uiso 0.0136(5) 4 1 d ? ? ? O2 O 0.6159(8) 0.4982(7) 0.715(2) Uiso 0.0140(6) 4 1 d ? ? ? O2' O 0.5048(7) 0.3856(7) 0.286(2) Uiso 0.0140(6) 4 1 d ? ? ? O3 O 0.7663(7) 0.3998(7) 0.650(2) Uiso 0.0111(6) 4 1 d ? ? ? O3' O 0.6038(6) 0.7678(7) 0.370(2) Uiso 0.0111(6) 4 1 d ? ? ? O4 O 0.7763(7) 0.5924(7) 0.650(2) Uiso 0.0121(6) 4 1 d ? ? ? O4' O 0.4088(7) 0.7785(7) 0.367(2) Uiso 0.0121(6) 4 1 d ? ? ? O5 O 0.7995(7) 0.3024(7) 0.2108(9) Uiso 0.0096(7) 4 1 d ? ? ? O6 O 0.9321(6) 0.5619(7) 0.3552(9) Uiso 0.0140(8) 4 1 d ? ? ? O7 O 0.8088(7) 0.6856(7) 0.1982(9) Uiso 0.0130(9) 4 1 d ? ? ? O8 O 0 0.5 0.7858(14) Uiso 0.0213(15) 2 1 d ? ? ? 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 Lu Lu 0.0128(3) 0.0113(3) 0.0100(2) 0.00030(12) 0.0024(2) 0.0000(2) Lu' Lu 0.0135(4) 0.0110(3) 0.0131(2) -0.00014(12) 0.0013(2) -0.0028(2) loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute Cu 0.5 Cu' 0.5 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Cuo1 Cu 1 Cu'o1 Cu' 1 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Cuo1 0.287(11) 0.215(13) Cu'o1 -0.287(11) -0.215(13) 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 Lux1 Lu x 1 Luy1 Lu y 1 Luz1 Lu z 1 Lu'x1 Lu' x 1 Lu'y1 Lu' y 1 Lu'z1 Lu' z 1 Cux1 Cu x 1 Cuy1 Cu y 1 Cuz1 Cu z 1 Cu'x1 Cu' x 1 Cu'y1 Cu' y 1 Cu'z1 Cu' z 1 Alx1 Al x 1 Aly1 Al y 1 Alz1 Al z 1 B1x1 B1 x 1 B1y1 B1 y 1 B1z1 B1 z 1 B1'x1 B1' x 1 B1'y1 B1' y 1 B1'z1 B1' z 1 B2x1 B2 x 1 B2y1 B2 y 1 B2z1 B2 z 1 B3x1 B3 x 1 B3y1 B3 y 1 B3z1 B3 z 1 B4x1 B4 x 1 B4y1 B4 y 1 B4z1 B4 z 1 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1'x1 O1' x 1 O1'y1 O1' y 1 O1'z1 O1' z 1 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 O2'x1 O2' x 1 O2'y1 O2' y 1 O2'z1 O2' z 1 O3x1 O3 x 1 O3y1 O3 y 1 O3z1 O3 z 1 O3'x1 O3' x 1 O3'y1 O3' y 1 O3'z1 O3' z 1 O4x1 O4 x 1 O4y1 O4 y 1 O4z1 O4 z 1 O4'x1 O4' x 1 O4'y1 O4' y 1 O4'z1 O4' z 1 O5x1 O5 x 1 O5y1 O5 y 1 O5z1 O5 z 1 O6x1 O6 x 1 O6y1 O6 y 1 O6z1 O6 z 1 O7x1 O7 x 1 O7y1 O7 y 1 O7z1 O7 z 1 O8x1 O8 x 1 O8y1 O8 y 1 O8z1 O8 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Lux1 0.00110(8) -0.00118(9) Luy1 0.00132(5) -0.00230(6) Luz1 -0.00091(17) 0.00118(19) Lu'x1 -0.00091(11) -0.00084(8) Lu'y1 0.00181(6) -0.00132(7) Lu'z1 -0.00373(13) -0.00234(13) Cux1 0.0012(3) 0.0024(3) Cuy1 0.0035(3) -0.0011(3) Cuz1 -0.0025(11) 0.0012(9) Cu'x1 -0.0044(4) -0.0061(4) Cu'y1 -0.0063(4) -0.0042(3) Cu'z1 0.0000(10) 0.0033(9) Alx1 0.0012(4) -0.0008(7) Aly1 0.0007(5) -0.0022(3) Alz1 0 0 B1x1 -0.0005(12) -0.0018(15) B1y1 0.0001(12) -0.0020(10) B1z1 0.007(5) -0.004(4) B1'x1 0.0012(12) -0.0001(17) B1'y1 -0.0009(11) -0.0004(9) B1'z1 0.001(4) -0.002(3) B2x1 0.0017(9) 0.0021(13) B2y1 0.0011(10) -0.0003(9) B2z1 0.001(3) -0.003(3) B3x1 -0.0008(12) 0.0004(12) B3y1 -0.0002(11) -0.0006(10) B3z1 0.009(4) 0.005(3) B4x1 -0.0007(18) -0.001(3) B4y1 -0.001(2) -0.0009(13) B4z1 0 0 O1x1 0.0032(7) 0.0012(8) O1y1 0.0007(5) -0.0010(5) O1z1 0.005(2) 0.004(2) O1'x1 0.0015(7) -0.0007(7) O1'y1 -0.0010(5) -0.0011(5) O1'z1 0.0014(18) -0.0010(19) O2x1 0.0016(8) -0.0004(8) O2y1 0.0012(5) -0.0011(5) O2z1 0.000(2) 0.001(2) O2'x1 0.0021(6) -0.0013(6) O2'y1 -0.0011(5) -0.0006(5) O2'z1 0.000(2) -0.004(2) O3x1 0.0014(5) -0.0014(6) O3y1 -0.0002(5) -0.0027(5) O3z1 0.003(2) -0.001(2) O3'x1 0.0002(5) 0.0000(6) O3'y1 0.0010(5) -0.0009(5) O3'z1 -0.001(2) 0.001(2) O4x1 0.0037(6) 0.0016(6) O4y1 -0.0011(5) -0.0013(5) O4z1 0.005(2) 0.002(2) O4'x1 -0.0010(5) 0.0005(6) O4'y1 -0.0037(5) -0.0005(5) O4'z1 0.003(2) -0.003(2) O5x1 0.0013(6) -0.0008(6) O5y1 -0.0007(5) -0.0020(5) O5z1 0.008(2) -0.007(2) O6x1 0.0028(6) 0.0002(6) O6y1 0.0032(5) -0.0005(5) O6z1 0.002(2) -0.001(2) O7x1 0.0008(6) -0.0002(6) O7y1 -0.0009(5) -0.0013(5) O7z1 0.004(2) -0.010(2) O8x1 -0.0149(11) -0.0082(13) O8y1 -0.0143(10) -0.0096(11) O8z1 0 0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Lu O1 ? ? 2.260(13) 2.234(13) 2.286(13) ? Lu O1' ? 1_5545 2.304(14) 2.295(14) 2.312(14) ? Lu O2 ? 1_5545 2.305(12) 2.293(12) 2.318(12) ? Lu O2' ? ? 2.301(12) 2.289(12) 2.313(12) ? Lu O3 ? 1_5545 2.286(13) 2.274(13) 2.298(13) ? Lu O4' ? 2_6655 2.509(13) 2.457(12) 2.560(12) ? Lu O5 ? ? 2.217(11) 2.186(11) 2.249(11) ? Lu O7 ? 3_6455 2.383(11) 2.356(11) 2.411(11) ? Lu' O1 ? 2_6655 2.262(13) 2.229(13) 2.296(13) ? Lu' O1' ? 1_5545 2.241(14) 2.220(14) 2.262(14) ? Lu' O2 ? 2_6645 2.349(12) 2.339(12) 2.358(12) ? Lu' O2' ? ? 2.392(12) 2.362(12) 2.421(12) ? Lu' O3' ? 2_6655 2.377(13) 2.348(12) 2.405(12) ? Lu' O4 ? 2_6645 2.409(13) 2.360(13) 2.459(13) ? Lu' O5 ? 4_4555 2.273(11) 2.261(11) 2.285(11) ? Lu' O7 ? 2_6655 2.289(11) 2.269(11) 2.309(11) ? Cu Cu' ? ? 0.650(8) 0.479(8) 0.822(8) ? Cu O4 ? 1_5545 2.019(14) 1.972(14) 2.068(14) ? Cu O4' ? 4_5655 2.496(13) 2.471(14) 2.522(14) ? Cu O6 ? ? 1.928(12) 1.894(12) 1.963(12) ? Cu O7 ? ? 2.011(12) 1.979(12) 2.042(12) ? Cu O8 ? 1_6545 1.969(15) 1.901(14) 2.062(15) ? Cu' B2 ? ? 2.505(18) 2.452(18) 2.559(18) ? Cu' O4 ? 1_5545 2.332(14) 2.210(14) 2.459(14) ? Cu' O4' ? 4_5655 2.140(14) 2.033(14) 2.248(14) ? Cu' O6 ? ? 1.912(12) 1.883(12) 1.947(12) ? Cu' O7 ? ? 1.968(12) 1.902(12) 2.034(12) ? Cu' O8 ? 1_6545 1.952(14) 1.906(15) 1.995(14) ? Al O2 ? ? 1.796(16) 1.790(16) 1.801(16) ? Al O2 ? 2_6655 1.795(16) 1.790(16) 1.801(16) ? Al O2' ? ? 1.740(14) 1.724(14) 1.757(14) ? Al O2' ? 2_6655 1.740(14) 1.724(14) 1.757(14) ? B1 B2 ? ? 2.54(3) 2.48(3) 2.59(3) ? B1 O1 ? ? 1.33(3) 1.28(3) 1.39(3) ? B1 O2 ? ? 1.54(3) 1.51(3) 1.58(3) ? B1 O3 ? ? 1.51(2) 1.49(2) 1.53(2) ? B1 O4 ? ? 1.53(2) 1.49(2) 1.57(2) ? B1' O1' ? ? 1.49(2) 1.49(2) 1.49(2) ? B1' O2' ? ? 1.49(2) 1.49(2) 1.49(2) ? B1' O3' ? 2_6655 1.48(2) 1.47(2) 1.48(2) ? B1' O4' ? 2_6655 1.48(2) 1.47(3) 1.48(3) ? B2 O4 ? ? 1.45(2) 1.42(2) 1.47(2) ? B2 O4' ? 4_5665 1.44(2) 1.42(2) 1.46(2) ? B2 O6 ? ? 1.55(2) 1.53(2) 1.58(2) ? B2 O7 ? ? 1.46(2) 1.42(2) 1.50(2) ? B3 O3 ? ? 1.42(2) 1.38(2) 1.46(2) ? B3 O3' ? 3_6465 1.39(2) 1.37(2) 1.41(2) ? B3 O5 ? ? 1.32(2) 1.27(2) 1.38(2) ? B4 O6 ? 1_4555 1.35(2) 1.34(2) 1.35(2) ? B4 O6 ? 2_6655 1.35(2) 1.34(2) 1.35(2) ? B4 O8 ? ? 1.356(12) 1.340(12) 1.371(13) ? O1 O2 ? ? 2.40(2) 2.39(2) 2.41(2) ? O1 O3 ? ? 2.471(19) 2.445(19) 2.498(19) ? O1 O4 ? ? 2.444(19) 2.424(19) 2.463(19) ? O1' O2' ? ? 2.434(18) 2.423(18) 2.446(18) ? O1' O3' ? 2_6655 2.430(18) 2.420(18) 2.440(18) ? O1' O4' ? 2_6655 2.426(18) 2.410(18) 2.443(18) ? O2 O3 ? ? 2.284(17) 2.278(17) 2.289(17) ? O2 O4 ? ? 2.363(17) 2.341(17) 2.385(17) ? O2' O3' ? 2_6655 2.400(16) 2.393(16) 2.407(16) ? O2' O4' ? 2_6655 2.367(16) 2.352(16) 2.381(16) ? O3 O3' ? 3_6465 2.334(15) 2.329(15) 2.339(15) ? O3 O4 ? ? 2.429(15) 2.407(15) 2.450(15) ? O3 O5 ? ? 2.444(17) 2.414(17) 2.475(17) ? O3' O4' ? ? 2.460(15) 2.446(15) 2.474(15) ? O3' O5 ? 3_6565 2.361(17) 2.311(17) 2.410(17) ? O4 O4' ? 4_5665 2.331(16) 2.320(16) 2.341(16) ? O4 O6 ? ? 2.436(16) 2.424(16) 2.448(16) ? O4 O7 ? ? 2.468(17) 2.430(17) 2.506(17) ? O4' O6 ? 4_4665 2.418(16) 2.406(16) 2.430(16) ? O4' O7 ? 4_4665 2.449(17) 2.402(17) 2.496(17) ? O6 O6 ? 2_7655 2.314(15) 2.314(16) 2.314(15) ? O6 O7 ? ? 2.320(15) 2.297(15) 2.344(15) ? O6 O8 ? 1_6555 2.350(14) 2.327(14) 2.377(14) ?