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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 # # # ################################################################################ ############################################################################## # # # This CIF contains the data in a paper accepted for publication in Acta # # Crystallographica Section B. It has been peer reviewed under the auspices # # of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary may be obtained from # # ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4. # # # # Software is freely available for graphical display of the structure(s) in # # this CIF. For information consult the CIF home page http://www.iucr.org/ # # cif/home.html # # # # This file may be used for bona fide research purposes within the # # scientific community so long as proper attribution is given to the journal # # article from which it was obtained. # # # ############################################################################## data_global _audit_creation_method 'Jana2000 Version : 08/11/2007' _journal_date_recd_electronic 2008-12-17 _journal_date_accepted 2009-07-24 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2009 _journal_volume 65 _journal_issue 5 _journal_page_first 527 _journal_page_last 534 _journal_paper_doi https://doi.org/10.1107/S0108768109029565 _journal_paper_category FA _journal_coeditor_code CK5036 _publ_contact_author_name 'Doert, Thomas' _publ_contact_author_address ;Fachrichtung Chemie und Lebensmittelchemie Technische Universitat Dresden D-01062 Dresden Germany ; _publ_contact_author_email 'Thomas.Doert@chemie.tu-dresden.de' _publ_contact_author_fax '49(351)463-37287' _publ_contact_author_phone '49(351)463-33864' _publ_section_title ;Incommensurately modulated lanthanide coinage-metal diarsenides. II. GdCuAs~2~, GdAu~1-\d~As~2~ and TbAu~1-\d~As~2~ - new distortion variants of the HfCuSi~2~ type with irregularly stacked zigzag chains of arsenic atoms ; loop_ _publ_author_name _publ_author_address 'Rutzinger, D.' ;Fachrichtung Chemie und Lebensmittelchemie Technische Universitat Dresden D-01062 Dresden Germany ; 'Bartsch, C.' ;Fachrichtung Chemie und Lebensmittelchemie Technische Universitat Dresden D-01062 Dresden Germany ; 'Doert, Th.' ;Fachrichtung Chemie und Lebensmittelchemie Technische Universitat Dresden D-01062 Dresden Germany ; 'Ruck, M.' ;Fachrichtung Chemie und Lebensmittelchemie Technische Universitat Dresden D-01062 Dresden Germany ; data_I _chemical_name_common 'Gadulinium copper arsenide' _chemical_formula_moiety 'As2 Cu1 Gd1' _chemical_formula_sum 'As2 Cu1 Gd1' _chemical_formula_structural 'As2 Cu1 Gd1' _chemical_formula_analytical 'As2 Cu1 Gd1' _chemical_formula_iupac 'As2 Cu1 Gd1' _chemical_formula_weight 370.6 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_ssg_name 'P21/m(\a0\g)00' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,1/2+x2,-x3,-x4 3 -x1,-x2,-x3,-x4 4 x1,1/2-x2,x3,x4 _cell_length_a 3.9041(8) _cell_length_b 3.9015(8) _cell_length_c 9.908(2) _cell_angle_alpha 90 _cell_angle_beta 90.05(3) _cell_angle_gamma 90 _cell_volume 150.92(5) _cell_formula_units_Z 2 _cell_measurement_reflns_used 10083 _cell_measurement_theta_min 3.01 _cell_measurement_theta_max 33.53 _cell_measurement_temperature 293.0(10) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.04(1) 0.00000 0.48(1) _exptl_crystal_type_of_structure mod _exptl_crystal_description platelet _exptl_crystal_colour black _exptl_crystal_size_max 0.260 _exptl_crystal_size_mid 0.060 _exptl_crystal_size_min 0.020 _exptl_crystal_density_diffrn 8.153 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'none' _exptl_crystal_F_000 318 _exptl_absorpt_coefficient_mu 50.253 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details '(Jana2000; Petricek, Dusek & Palatinus, 2000)' _exptl_absorpt_correction_T_min 0.128 _exptl_absorpt_correction_T_max 0.460 _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'plane graphite' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 6.67 _diffrn_reflns_number 10072 _diffrn_reflns_av_R_equivalents 0.0941 _diffrn_reflns_av_unetI/netI 0.0419 _diffrn_reflns_theta_min 3.05 _diffrn_reflns_theta_max 34.15 _diffrn_reflns_theta_full 34.15 _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full 0.99 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_reduction_process ;XShape (Stoe, 1999), XRed32 (Stoe, 2001) ; _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _reflns_number_total 2043 _reflns_number_gt 751 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.1038 _refine_ls_R_factor_gt 0.0392 _refine_ls_wR_factor_gt 0.0362 _refine_ls_wR_factor_ref 0.0391 _refine_ls_goodness_of_fit_ref 1.24 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 2043 _refine_ls_number_parameters 77 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_shift/su_max 0.0224 _refine_ls_shift/su_mean 0.0073 _refine_diff_density_max 1.64 _refine_diff_density_min -1.97 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 0.140(10) loop_ _reflns_class_code _reflns_class_description _reflns_class_number_total _reflns_class_number_gt _reflns_class_R_factor_gt _reflns_class_R_factor_all _reflns_class_wR_factor_all Main 'Main reflections' 666 543 0.033 0.040 0.033 Sat1 '1st-order satellites' 1390 221 0.091 0.289 0.113 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Gd -0.165 3.904 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Cu 0.320 1.265 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' As 0.050 2.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'X-AREA, STOE, 2006' _computing_cell_refinement 'X-AREA, STOE, 2006' _computing_data_reduction 'X-AREA, STOE, 2002' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'Jana2000 (Petricek, Dusek & Palatinus, 2000)' _computing_molecular_graphics ; DIAMOND-Visuelles Informationssystem f\"ur Kristallstrukturen (G. Bergerhoff, Bonn, 1999) ; _computing_publication_material 'Jana2000 (Petricek, Dusek & Palatinus, 2000)' loop_ _atom_site_type_symbol _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_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Gd Gd 0.2476(3) 0.25 0.76146(4) 0.01281(10) Uani d . 1 . . Cu Cu 0.7439(13) 0.25 0.49985(18) 0.0166(3) Uani d . 1 . . As As1 0.2543(7) 0.25 0.34179(8) 0.0134(2) Uani d . 1 . . As As2 0.7398(11) 0.25 0.99949(15) 0.0173(3) Uani d . 1 . . 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 _atom_site_aniso_type_symbol Gd 0.00981(17) 0.01209(18) 0.01652(16) 0 0.0015(9) 0 Gd Cu 0.0137(7) 0.0150(5) 0.0210(6) 0 -0.005(2) 0 Cu As1 0.0095(3) 0.0115(3) 0.0192(4) 0 -0.0026(15) 0 As As2 0.0154(6) 0.0192(5) 0.0173(4) 0 -0.0014(14) 0 As loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.04 0.48 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 Gdx1 Gd x 1 Gdy1 Gd y 1 Gdz1 Gd z 1 Cux1 Cu x 1 Cuy1 Cu y 1 Cuz1 Cu z 1 As1x1 As1 x 1 As1y1 As1 y 1 As1z1 As1 z 1 As2x1 As2 x 1 As2y1 As2 y 1 As2z1 As2 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Gdx1 0.0075(2) -0.0073(2) Gdy1 0 0 Gdz1 -0.0007(2) 0.0005(2) Cux1 0.0004(5) -0.0139(6) Cuy1 0 0 Cuz1 0.0014(6) 0.0021(5) As1x1 -0.0054(3) -0.0098(3) As1y1 0 0 As1z1 0.0008(4) 0.0010(5) As2x1 0.0261(5) 0.0004(5) As2y1 0 0 As2z1 -0.0039(5) -0.0010(4) 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 GdU111 Gd U11 1 GdU221 Gd U22 1 GdU331 Gd U33 1 GdU121 Gd U12 1 GdU131 Gd U13 1 GdU231 Gd U23 1 CuU111 Cu U11 1 CuU221 Cu U22 1 CuU331 Cu U33 1 CuU121 Cu U12 1 CuU131 Cu U13 1 CuU231 Cu U23 1 As1U111 As1 U11 1 As1U221 As1 U22 1 As1U331 As1 U33 1 As1U121 As1 U12 1 As1U131 As1 U13 1 As1U231 As1 U23 1 As2U111 As2 U11 1 As2U221 As2 U22 1 As2U331 As2 U33 1 As2U121 As2 U12 1 As2U131 As2 U13 1 As2U231 As2 U23 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin GdU111 0.0012(8) -0.0010(8) GdU221 0.0017(11) -0.0020(10) GdU331 0.0015(8) 0.0019(8) GdU121 0 0 GdU131 0.0000(4) -0.0003(3) GdU231 0 0 CuU111 0.0011(16) 0.003(3) CuU221 0.000(2) -0.001(3) CuU331 -0.0122(19) -0.004(2) CuU121 0 0 CuU131 0.0027(10) -0.0021(9) CuU231 0 0 As1U111 -0.0011(13) 0.0000(14) As1U221 0.0012(19) 0.000(2) As1U331 -0.0001(16) -0.0017(17) As1U121 0 0 As1U131 -0.0013(6) -0.0016(6) As1U231 0 0 As2U111 -0.0026(16) -0.0019(16) As2U221 -0.006(2) 0.001(3) As2U331 0.0002(17) -0.0027(18) As2U121 0 0 As2U131 -0.0062(9) 0.0003(8) As2U231 0 0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av Gd Cu . 1_455 yes 3.268(6) 3.239(6) 3.253(6) Gd Cu . . yes 3.260(6) 3.213(6) 3.236(6) Gd Cu . 3_656 yes 3.255(5) 3.228(5) 3.242(5) Gd Cu . 3_666 yes 3.255(5) 3.228(5) 3.242(5) Gd As1 . 3_556 yes 2.951(3) 2.945(3) 2.948(3) Gd As1 . 3_566 yes 2.951(3) 2.945(3) 2.948(3) Gd As1 . 3_656 yes 2.943(3) 2.934(3) 2.938(3) Gd As1 . 3_666 yes 2.943(3) 2.934(3) 2.938(3) Gd As2 . 1_455 yes 3.145(5) 3.017(5) 3.082(5) Gd As2 . . yes 3.059(5) 3.026(5) 3.042(5) Gd As2 . 3_657 yes 3.107(4) 3.037(4) 3.070(4) Gd As2 . 3_667 yes 3.107(4) 3.037(4) 3.070(4) Cu Cu . 3_656 yes 2.728(5) 2.724(5) 2.726(5) Cu Cu . 3_666 yes 2.728(5) 2.724(5) 2.726(5) Cu Cu . 3_756 yes 2.801(5) 2.787(5) 2.794(5) Cu Cu . 3_766 yes 2.801(5) 2.787(5) 2.794(5) Cu As1 . . yes 2.478(7) 2.464(7) 2.471(7) Cu As1 . 1_655 yes 2.548(7) 2.521(7) 2.535(7) Cu As1 . 3_656 yes 2.515(5) 2.492(5) 2.503(5) Cu As1 . 3_666 yes 2.515(5) 2.492(5) 2.503(5) As2 As2 . 3_657 yes 2.850(5) 2.568(4) 2.705(5) As2 As2 . 3_667 yes 2.850(5) 2.568(4) 2.705(5) As2 As2 . 3_757 yes 2.967(5) 2.675(5) 2.820(5) As2 As2 . 3_767 yes 2.967(5) 2.675(5) 2.820(5) data_II _chemical_name_common 'Gadolinium gold arsenide' _chemical_formula_moiety 'As2 Au0.973 Gd1' _chemical_formula_sum 'As2 Au0.973 Gd1' _chemical_formula_structural 'As2 Au0.973 Gd1' _chemical_formula_analytical 'As2 Au0.973 Gd1' _chemical_formula_iupac 'As2 Au0.973 Gd1' _chemical_formula_weight 498.7 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_ssg_name 'P21/m(\a0\g)00' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,1/2+x2,-x3,-x4 3 -x1,-x2,-x3,-x4 4 x1,1/2-x2,x3,x4 _cell_length_a 3.9570(8) _cell_length_b 4.060(2) _cell_length_c 10.135(2) _cell_angle_alpha 90 _cell_angle_beta 90.01(3) _cell_angle_gamma 90 _cell_volume 162.82(9) _cell_formula_units_Z 2 _cell_measurement_reflns_used 6594 _cell_measurement_theta_min 3.01 _cell_measurement_theta_max 33.53 _cell_measurement_temperature 293.0(10) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.03(1) 0.00000 0.48(1) _exptl_crystal_type_of_structure mod _exptl_crystal_description platelet _exptl_crystal_colour black _exptl_crystal_size_max 0.3050 _exptl_crystal_size_mid 0.0587 _exptl_crystal_size_min 0.0025 _exptl_crystal_density_diffrn 10.174 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'none' _exptl_crystal_F_000 414 _exptl_absorpt_coefficient_mu 83.840 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details '(Jana2000; Petricek, Dusek & Palatinus, 2000)' _exptl_absorpt_correction_T_min 0.064 _exptl_absorpt_correction_T_max 0.807 _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'plane graphite' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 6.67 _diffrn_reflns_number 9508 _diffrn_reflns_av_R_equivalents 0.0773 _diffrn_reflns_av_unetI/netI 0.0220 _diffrn_reflns_theta_min 2.98 _diffrn_reflns_theta_max 33.75 _diffrn_reflns_theta_full 25.79 _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full 0.95 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_reduction_process ;XShape (Stoe, 1999), XRed32 (Stoe, 2001) ; _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _reflns_number_total 2428 _reflns_number_gt 1634 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.0678 _refine_ls_R_factor_gt 0.0456 _refine_ls_wR_factor_gt 0.0493 _refine_ls_wR_factor_ref 0.0504 _refine_ls_goodness_of_fit_ref 2.37 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 2428 _refine_ls_number_parameters 78 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_shift/su_max 0.0423 _refine_ls_shift/su_mean 0.0060 _refine_diff_density_max 3.04 _refine_diff_density_min -2.62 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 0.19(5) loop_ _reflns_class_code _reflns_class_description _reflns_class_number_total _reflns_class_number_gt _reflns_class_R_factor_gt _reflns_class_R_factor_all _reflns_class_wR_factor_all Main 'Main reflections' 1118 1039 0.035 0.038 0.039 Sat1 '1st-order satellites' 1316 601 0.104 0.187 0.100 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Gd -0.165 3.904 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Au -2.013 8.802 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' As 0.050 2.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'X-AREA, STOE, 2006' _computing_cell_refinement 'X-AREA, STOE, 2006' _computing_data_reduction 'X-AREA, STOE, 2002' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'Jana2000 (Petricek, Dusek & Palatinus, 2000)' _computing_molecular_graphics ; DIAMOND-Visuelles Informationssystem f\"ur Kristallstrukturen (G. Bergerhoff, Bonn, 1999) ; _computing_publication_material 'Jana2000 (Petricek, Dusek & Palatinus, 2000)' loop_ _atom_site_type_symbol _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_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Gd Gd 0.2519(4) 0.25 0.76613(5) 0.0129(3) Uani d . 1 . . Au Au 0.7492(4) 0.25 0.5006(3) 0.0197(3) Uani d . 0.973(3) . . As As1 0.2590(10) 0.25 0.31231(13) 0.0137(6) Uani d . 1 . . As As2 0.7511(12) 0.25 0.9981(6) 0.0188(7) Uani d . 1 . . 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 _atom_site_aniso_type_symbol Gd 0.0189(7) 0.0075(5) 0.0122(2) 0 -0.0056(8) 0 Gd Au 0.0250(6) 0.0154(5) 0.0186(2) 0 -0.0049(8) 0 Au As1 0.0165(13) 0.0090(12) 0.0157(5) 0 -0.0073(13) 0 As As2 0.0248(14) 0.0225(13) 0.0090(6) 0 -0.0028(17) 0 As loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.03000 0.48000 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 Gdx1 Gd x 1 Gdy1 Gd y 1 Gdz1 Gd z 1 Aux1 Au x 1 Auy1 Au y 1 Auz1 Au z 1 As1x1 As1 x 1 As1y1 As1 y 1 As1z1 As1 z 1 As2x1 As2 x 1 As2y1 As2 y 1 As2z1 As2 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Gdx1 -0.0128(3) 0.0114(3) Gdy1 0 0 Gdz1 0.0004(3) -0.0006(3) Aux1 0.0000(3) 0.0217(2) Auy1 0 0 Auz1 0.0005(2) -0.0024(2) As1x1 0.0093(5) 0.0146(5) As1y1 0 0 As1z1 0.0002(5) -0.0006(6) As2x1 -0.0377(7) 0.0004(6) As2y1 0 0 As2z1 0.0032(8) -0.0002(5) 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 GdU111 Gd U11 1 GdU221 Gd U22 1 GdU331 Gd U33 1 GdU121 Gd U12 1 GdU131 Gd U13 1 GdU231 Gd U23 1 AuU111 Au U11 1 AuU221 Au U22 1 AuU331 Au U33 1 AuU121 Au U12 1 AuU131 Au U13 1 AuU231 Au U23 1 As1U111 As1 U11 1 As1U221 As1 U22 1 As1U331 As1 U33 1 As1U121 As1 U12 1 As1U131 As1 U13 1 As1U231 As1 U23 1 As2U111 As2 U11 1 As2U221 As2 U22 1 As2U331 As2 U33 1 As2U121 As2 U12 1 As2U131 As2 U13 1 As2U231 As2 U23 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin GdU111 0.0000(9) -0.0009(10) GdU221 -0.0001(9) -0.0005(10) GdU331 -0.0002(12) 0.0007(12) GdU121 0 0 GdU131 0.0008(5) 0.0001(5) GdU231 0 0 AuU111 -0.0007(6) -0.0004(10) AuU221 0.0013(7) -0.0024(10) AuU331 0.0001(10) -0.0006(14) AuU121 0 0 AuU131 -0.0002(4) 0.0014(6) AuU231 0 0 As1U111 -0.0030(15) 0.0003(17) As1U221 0.0087(17) 0.0089(19) As1U331 0.001(2) 0.002(3) As1U121 0 0 As1U131 0.0007(9) -0.0012(9) As1U231 0 0 As2U111 -0.002(3) 0.0020(19) As2U221 0.007(3) 0.003(2) As2U331 0.0019(19) 0.002(3) As2U121 0 0 As2U131 0.0008(14) -0.0013(13) As2U231 0 0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av Gd Au . 1_455 yes 3.352(4) 3.342(4) 3.347(4) Gd Au . . yes 3.359(4) 3.310(4) 3.335(4) Gd Au . 3_656 yes 3.395(4) 3.366(4) 3.381(4) Gd Au . 3_666 yes 3.395(4) 3.366(4) 3.381(4) Gd As1 . 3_556 yes 2.977(4) 2.970(4) 2.973(4) Gd As1 . 3_566 yes 2.977(4) 2.970(4) 2.973(4) Gd As1 . 3_656 yes 2.922(4) 2.908(4) 2.915(4) Gd As1 . 3_666 yes 2.922(4) 2.908(4) 2.915(4) Gd As2 . 1_455 yes 3.148(9) 3.003(9) 3.074(8) Gd As2 . . yes 3.104(9) 3.038(9) 3.071(8) Gd As2 . 3_657 yes 3.174(8) 3.112(8) 3.140(8) Gd As2 . 3_667 yes 3.174(8) 3.112(8) 3.140(8) Au Au . 3_656 yes 2.8364(19) 2.8244(19) 2.8304(19) Au Au . 3_666 yes 2.8364(19) 2.8244(19) 2.8304(19) Au Au . 3_756 yes 2.8444(19) 2.8337(19) 2.8391(19) Au Au . 3_766 yes 2.8444(19) 2.8337(19) 2.8391(19) Au As1 . . yes 2.725(6) 2.716(6) 2.720(6) Au As1 . 1_655 yes 2.804(6) 2.750(6) 2.777(6) Au As1 . 3_656 yes 2.794(5) 2.763(5) 2.779(5) Au As1 . 3_666 yes 2.794(5) 2.763(5) 2.779(5) As1 As2 . 1_454 yes 3.856(11) 3.686(11) 3.769(10) As1 As2 . 1_554 yes 3.881(11) 3.593(11) 3.734(10) As2 As2 . 3_657 yes 3.058(6) 2.641(5) 2.848(5) As2 As2 . 3_667 yes 3.058(6) 2.641(5) 2.848(5) As2 As2 . 3_757 yes 3.044(6) 2.632(5) 2.831(5) As2 As2 . 3_767 yes 3.044(6) 2.632(5) 2.831(5) data_III _chemical_name_common 'Terbium gold arsenide' _chemical_formula_moiety 'As2 Au0.966 Tb1' _chemical_formula_sum 'As2 Au0.966 Tb1' _chemical_formula_structural 'As2 Au0.966 Tb1' _chemical_formula_analytical 'As2 Au0.966 Tb1' _chemical_formula_iupac 'As2 Au0.966 Tb1' _chemical_formula_weight 499.0 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_ssg_name 'P21/m(\a0\g)00' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,1/2+x2,-x3,-x4 3 -x1,-x2,-x3,-x4 4 x1,1/2-x2,x3,x4 _cell_length_a 3.933(2) _cell_length_b 4.0891(15) _cell_length_c 10.1350(14) _cell_angle_alpha 90 _cell_angle_beta 90.0(3) _cell_angle_gamma 90 _cell_volume 163.01(12) _cell_formula_units_Z 2 _cell_measurement_reflns_used 7354 _cell_measurement_theta_min 2.95 _cell_measurement_theta_max 33.42 _cell_measurement_temperature 293.0(10) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.02(1) 0.00000 0.46(1) _exptl_crystal_type_of_structure mod _exptl_crystal_description platelet _exptl_crystal_colour black _exptl_crystal_size_max 0.126 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.011 _exptl_crystal_density_diffrn 10.166 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'none' _exptl_crystal_F_000 415 _exptl_absorpt_coefficient_mu 84.78 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details '(Jana2000; Petricek, Dusek & Palatinus, 2000)' _exptl_absorpt_correction_T_min 0.066 _exptl_absorpt_correction_T_max 0.892 _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'plane graphite' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 6.67 _diffrn_reflns_number 9845 _diffrn_reflns_av_R_equivalents 0.0593 _diffrn_reflns_av_unetI/netI 0.0133 _diffrn_reflns_theta_min 2.95 _diffrn_reflns_theta_max 33.42 _diffrn_reflns_theta_full 33.42 _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full 1.00 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_reduction_process ;XShape (Stoe, 1999), XRed32 (Stoe, 2001) ; _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _reflns_number_total 2101 _reflns_number_gt 1092 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.0879 _refine_ls_R_factor_gt 0.0555 _refine_ls_wR_factor_gt 0.0640 _refine_ls_wR_factor_ref 0.0655 _refine_ls_goodness_of_fit_ref 2.96 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 2101 _refine_ls_number_parameters 78 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_shift/su_max 0.0336 _refine_ls_shift/su_mean 0.0014 _refine_diff_density_max 3.84 _refine_diff_density_min -3.65 _refine_ls_extinction_method 'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 0.26(3) loop_ _reflns_class_code _reflns_class_description _reflns_class_number_total _reflns_class_number_gt _reflns_class_R_factor_gt _reflns_class_R_factor_all _reflns_class_wR_factor_all Main 'Main reflections' 686 642 0.050 0.053 0.062 Sat1 '1st-order satellites' 1406 441 0.096 0.240 0.110 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Tb -0.172 4.154 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Au -2.013 8.802 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' As 0.050 2.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'X-AREA, STOE, 2006' _computing_cell_refinement 'X-AREA, STOE, 2006' _computing_data_reduction 'X-AREA, STOE, 2002' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'Jana2000 (Petricek, Dusek & Palatinus, 2000)' _computing_molecular_graphics ; DIAMOND-Visuelles Informationssystem f\"ur Kristallstrukturen (G. Bergerhoff, Bonn, 1999) ; _computing_publication_material 'Jana2000 (Petricek, Dusek & Palatinus, 2000)' loop_ _atom_site_type_symbol _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_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Au Au1 0.7484(10) 0.25 0.50072(17) 0.0259(3) Uani d . 0.968(4) . . As As1 0.2667(16) 0.25 0.31004(18) 0.0174(6) Uani d . 1 . . As As2 0.751(3) 0.25 0.9982(4) 0.0246(8) Uani d . 1 . . Tb Tb1 0.2494(8) 0.25 0.76696(6) 0.0179(3) Uani d . 1 . . 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 _atom_site_aniso_type_symbol Au1 0.0256(6) 0.0250(6) 0.0271(3) 0 -0.001(2) 0 Au As1 0.0138(13) 0.0155(11) 0.0229(5) 0 -0.0045(19) 0 As As2 0.0315(18) 0.0253(15) 0.0170(5) 0 -0.002(4) 0 As Tb1 0.0173(6) 0.0167(6) 0.0198(2) 0 0.0004(19) 0 Tb loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.02000 0.46000 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 Au1x1 Au1 x 1 Au1y1 Au1 y 1 Au1z1 Au1 z 1 As1x1 As1 x 1 As1y1 As1 y 1 As1z1 As1 z 1 As2x1 As2 x 1 As2y1 As2 y 1 As2z1 As2 z 1 Tb1x1 Tb1 x 1 Tb1y1 Tb1 y 1 Tb1z1 Tb1 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Au1x1 0.0000(3) 0.0121(3) Au1y1 0 0 Au1z1 0.0009(4) -0.0014(2) As1x1 0.0059(8) 0.0088(8) As1y1 0 0 As1z1 0.0013(6) 0.0017(6) As2x1 -0.0218(9) 0.0001(8) As2y1 0 0 As2z1 -0.0004(8) 0.0002(5) Tb1x1 -0.0066(4) 0.0061(4) Tb1y1 0 0 Tb1z1 0.0001(3) -0.0002(3) 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 Au1U111 Au1 U11 1 Au1U221 Au1 U22 1 Au1U331 Au1 U33 1 Au1U121 Au1 U12 1 Au1U131 Au1 U13 1 Au1U231 Au1 U23 1 As1U111 As1 U11 1 As1U221 As1 U22 1 As1U331 As1 U33 1 As1U121 As1 U12 1 As1U131 As1 U13 1 As1U231 As1 U23 1 As2U111 As2 U11 1 As2U221 As2 U22 1 As2U331 As2 U33 1 As2U121 As2 U12 1 As2U131 As2 U13 1 As2U231 As2 U23 1 Tb1U111 Tb1 U11 1 Tb1U221 Tb1 U22 1 Tb1U331 Tb1 U33 1 Tb1U121 Tb1 U12 1 Tb1U131 Tb1 U13 1 Tb1U231 Tb1 U23 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Au1U111 0.001(2) 0.0019(17) Au1U221 0.000(2) -0.002(2) Au1U331 -0.0003(9) 0.0002(15) Au1U121 0 0 Au1U131 0.0003(5) 0.0010(6) Au1U231 0 0 As1U111 0.003(3) 0.003(2) As1U221 0.001(4) 0.003(3) As1U331 -0.003(2) -0.004(2) As1U121 0 0 As1U131 -0.0008(11) -0.0009(10) As1U231 0 0 As2U111 0.009(6) 0.000(5) As2U221 -0.003(6) 0.001(6) As2U331 0.001(2) -0.001(3) As2U121 0 0 As2U131 0.0025(12) 0.0001(17) As2U231 0 0 Tb1U111 0.0019(18) -0.0003(18) Tb1U221 -0.0004(19) 0.000(2) Tb1U331 0.0005(10) -0.0006(11) Tb1U121 0 0 Tb1U131 0.0010(5) -0.0003(6) Tb1U231 0 0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av Au1 Au1 . 3_656 yes 2.831(4) 2.826(4) 2.829(4) Au1 Au1 . 3_666 yes 2.831(4) 2.826(4) 2.829(4) Au1 Au1 . 3_756 yes 2.848(4) 2.843(4) 2.845(4) Au1 Au1 . 3_766 yes 2.848(4) 2.843(4) 2.845(4) Au1 As1 . . yes 2.729(8) 2.684(8) 2.707(8) Au1 As1 . 1_655 yes 2.839(8) 2.779(8) 2.809(8) Au1 As1 . 3_656 yes 2.830(5) 2.778(5) 2.804(5) Au1 As1 . 3_666 yes 2.830(5) 2.778(5) 2.804(5) Au1 Tb1 . . yes 3.354(5) 3.319(5) 3.337(5) Au1 Tb1 . 1_655 yes 3.349(5) 3.333(5) 3.341(5) Au1 Tb1 . 3_656 yes 3.409(4) 3.385(4) 3.397(4) Au1 Tb1 . 3_666 yes 3.409(4) 3.385(4) 3.397(4) As1 As2 . 1_454 yes 3.848(12) 3.666(12) 3.757(11) As1 As2 . 1_554 yes 3.735(12) 3.648(12) 3.690(11) As1 Tb1 . 3_556 yes 2.996(6) 2.974(6) 2.985(6) As1 Tb1 . 3_566 yes 2.996(6) 2.974(6) 2.985(6) As1 Tb1 . 3_656 yes 2.904(6) 2.897(6) 2.901(6) As1 Tb1 . 3_666 yes 2.904(6) 2.897(6) 2.901(6) As2 As2 . 3_657 yes 2.962(13) 2.725(11) 2.844(12) As2 As2 . 3_667 yes 2.962(13) 2.725(11) 2.844(12) As2 As2 . 3_757 yes 2.954(12) 2.717(11) 2.833(12) As2 As2 . 3_767 yes 2.954(12) 2.717(11) 2.833(12) As2 Tb1 . . yes 3.100(11) 3.026(11) 3.063(10) As2 Tb1 . 1_655 yes 3.085(11) 3.029(11) 3.056(10) As2 Tb1 . 3_657 yes 3.141(7) 3.135(6) 3.139(6) As2 Tb1 . 3_667 yes 3.141(7) 3.135(6) 3.139(6)