#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2104421.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2104421 loop_ _publ_author_name 'Rutzinger, D.' 'Bartsch, C.' 'Doert, Th.' 'Ruck, M.' _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 ; _journal_coeditor_code CK5036 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 527 _journal_page_last 534 _journal_volume 65 _journal_year 2009 _chemical_formula_analytical 'As2 Au0.966 Tb1' _chemical_formula_iupac 'As2 Au0.966 Tb1' _chemical_formula_moiety 'As2 Au0.966 Tb1' _chemical_formula_structural 'As2 Au0.966 Tb1' _chemical_formula_sum 'As2 Au0.966 Tb' _chemical_formula_weight 499.0 _chemical_name_common 'Terbium gold arsenide' _chemical_name_systematic ' ?' _space_group_ssg_name P21/m(\a0\g)00 _symmetry_cell_setting monoclinic _cell_angle_alpha 90 _cell_angle_beta 90.0(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 3.933(2) _cell_length_b 4.0891(15) _cell_length_c 10.1350(14) _cell_measurement_reflns_used 7354 _cell_measurement_temperature 293.0(10) _cell_measurement_theta_max 33.42 _cell_measurement_theta_min 2.95 _cell_modulation_dimension 1 _cell_volume 163.01(12) _computing_cell_refinement 'X-AREA, STOE, 2006' _computing_data_collection 'X-AREA, STOE, 2006' _computing_data_reduction 'X-AREA, STOE, 2002' _computing_molecular_graphics ; DIAMOND-Visuelles Informationssystem f\"ur Kristallstrukturen (G. Bergerhoff, Bonn, 1999) ; _computing_publication_material 'Jana2000 (Petricek, Dusek & Palatinus, 2000)' _computing_structure_refinement 'Jana2000 (Petricek, Dusek & Palatinus, 2000)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293 _diffrn_detector_area_resol_mean 6.67 _diffrn_measured_fraction_theta_full 1.00 _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator 'plane graphite' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0593 _diffrn_reflns_av_sigmaI/netI 0.0133 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 9845 _diffrn_reflns_reduction_process ; XShape (Stoe, 1999), XRed32 (Stoe, 2001) ; _diffrn_reflns_theta_full 33.42 _diffrn_reflns_theta_max 33.42 _diffrn_reflns_theta_min 2.95 _exptl_absorpt_coefficient_mu 84.78 _exptl_absorpt_correction_T_max 0.892 _exptl_absorpt_correction_T_min 0.066 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details '(Jana2000; Petricek, Dusek & Palatinus, 2000)' _exptl_crystal_colour black _exptl_crystal_density_diffrn 10.166 _exptl_crystal_density_method none _exptl_crystal_description platelet _exptl_crystal_F_000 415 _exptl_crystal_size_max 0.126 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.011 _refine_diff_density_max 3.84 _refine_diff_density_min -3.65 _refine_ls_extinction_coef 0.26(3) _refine_ls_extinction_method 'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)' _refine_ls_goodness_of_fit_ref 2.96 _refine_ls_number_parameters 78 _refine_ls_number_reflns 2101 _refine_ls_R_factor_all 0.0879 _refine_ls_R_factor_gt 0.0555 _refine_ls_shift/su_max 0.0336 _refine_ls_shift/su_mean 0.0014 _refine_ls_structure_factor_coef F _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.0640 _refine_ls_wR_factor_ref 0.0655 _reflns_number_gt 1092 _reflns_number_total 2101 _reflns_threshold_expression I>3\s(I) _[local]_cod_data_source_file ck5036.cif _[local]_cod_data_source_block III _[local]_cod_chemical_formula_sum_orig 'As2 Au0.966 Tb1' 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 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.02000 0.00000 0.46000 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' 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 _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_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Au1 x 1 0.0000(3) 0.0121(3) Au1 y 1 0 0 Au1 z 1 0.0009(4) -0.0014(2) As1 x 1 0.0059(8) 0.0088(8) As1 y 1 0 0 As1 z 1 0.0013(6) 0.0017(6) As2 x 1 -0.0218(9) 0.0001(8) As2 y 1 0 0 As2 z 1 -0.0004(8) 0.0002(5) Tb1 x 1 -0.0066(4) 0.0061(4) Tb1 y 1 0 0 Tb1 z 1 0.0001(3) -0.0002(3) loop_ _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Au1 U11 1 0.001(2) 0.0019(17) Au1 U22 1 0.000(2) -0.002(2) Au1 U33 1 -0.0003(9) 0.0002(15) Au1 U12 1 0 0 Au1 U13 1 0.0003(5) 0.0010(6) Au1 U23 1 0 0 As1 U11 1 0.003(3) 0.003(2) As1 U22 1 0.001(4) 0.003(3) As1 U33 1 -0.003(2) -0.004(2) As1 U12 1 0 0 As1 U13 1 -0.0008(11) -0.0009(10) As1 U23 1 0 0 As2 U11 1 0.009(6) 0.000(5) As2 U22 1 -0.003(6) 0.001(6) As2 U33 1 0.001(2) -0.001(3) As2 U12 1 0 0 As2 U13 1 0.0025(12) 0.0001(17) As2 U23 1 0 0 Tb1 U11 1 0.0019(18) -0.0003(18) Tb1 U22 1 -0.0004(19) 0.000(2) Tb1 U33 1 0.0005(10) -0.0006(11) Tb1 U12 1 0 0 Tb1 U13 1 0.0010(5) -0.0003(6) Tb1 U23 1 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) _cod_database_code 2104421