#------------------------------------------------------------------------------ #$Date: 2021-07-22 08:07:29 +0300 (Thu, 22 Jul 2021) $ #$Revision: 267693 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/32/7243256.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7243256 loop_ _publ_author_name 'Litzbarski, Leszek S.' 'Klimczuk, Tomasz' 'Winiarski, Micha\/l J.' _publ_section_title ; Ho2Pd1.3Ge2.7 -- a ternary AlB2-type cluster glass system ; _journal_issue 41 _journal_name_full 'RSC Advances' _journal_page_first 25187 _journal_page_last 25193 _journal_paper_doi 10.1039/D1RA04422B _journal_volume 11 _journal_year 2021 _chemical_formula_sum 'Ge1.35 Ho Pd0.65' _chemical_formula_weight 332.13 _space_group_IT_number 191 _space_group_name_Hall '-P 6 2' _space_group_name_H-M_alt 'P 6/m m m' _symmetry_cell_setting hexagonal _symmetry_space_group_name_Hall '-P 6 2' _symmetry_space_group_name_H-M 'P 6/m m m' _audit_update_record ; 2021-07-06 deposited with the CCDC. 2021-07-21 downloaded from the CCDC. ; _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 120.000 _cell_formula_units_Z 1 _cell_length_a 6.19278 _cell_length_b 6.19278 _cell_length_c 8.24802 _cell_measurement_temperature 295(1) _cell_volume 273.938 _computing_structure_refinement FULLPROF _diffrn_ambient_temperature 300 _diffrn_detector_type LynxEye-XE _diffrn_measurement_device_type 'Bruker D2 Phaser' _diffrn_measurement_method Debye-Scherrer _diffrn_radiation_type 'Cu K\a' _diffrn_source 'sealed X-ray tube' _exptl_crystal_colour silver _exptl_crystal_preparation 'Magnetic properties,Magnetic properties' _pd_char_colour silver _pd_meas_2theta_range_inc 0.010103 _pd_meas_2theta_range_max 90.00013 _pd_meas_2theta_range_min 5.06197 _pd_meas_number_of_points 8410 _pd_meas_scan_method cont _pd_proc_ls_prof_R_factor 5.5033 _pd_proc_ls_prof_wR_expected 2.8093 _pd_proc_ls_prof_wR_factor 7.1328 _pd_proc_wavelength 1.5406 _pd_spec_mount_mode reflection _pd_spec_shape flat_sheet _refine_ls_goodness_of_fit_all 2.54 _refine_ls_number_parameters 69 _refine_ls_number_reflns 50 _refine_ls_number_restraints 0 _refine_ls_R_I_factor 2.0879 _cod_data_source_file d1ra04422b2.cif _cod_data_source_block Ho2Pd1-3Ge2-7 _cod_depositor_comments ; The following automatic conversions were performed: data item '_symmetry_cell_setting' value 'Hexagonal' was changed to 'hexagonal' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_original_cell_volume 273.937 _cod_original_formula_sum 'Ho1 Pd0.65 Ge1.35' _cod_database_code 7243256 _publcif_funding_html ; ; loop_ _symmetry_equiv_pos_as_xyz x,y,z x-y,x,z -y,-x,-z -y,x-y,z x-y,-y,-z -x,-y,z x,x-y,-z -x+y,y,-z y,-x+y,z -x+y,-x,z y,x,-z -x,-x+y,-z -x,-y,-z -x+y,-x,-z y,x,z y,-x+y,-z -x+y,y,z x,y,-z -x,-x+y,z x-y,-y,z -y,x-y,-z x-y,x,-z -y,-x,z x,x-y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_type_symbol Ho 0.00000 0.00000 0.00000 0.0237(4) 1.00000 Uiso Ho Pd 0.33333 0.66667 0.50000 0.0149(4) 0.32493 Uiso Pd Ge 0.33333 0.66667 0.50000 0.0149(4) 0.67495 Uiso Ge loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source ho 26.90490 2.07051 17.29400 0.19794 14.55830 11.44070 3.63837 92.65660 4.56796 -12.25500 3.70400 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 pd 19.33190 0.69866 15.50170 7.98929 5.29537 25.20520 0.60584 76.89860 5.26593 -0.05900 3.93400 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 ge 16.08160 2.85090 6.37470 0.25160 3.70680 11.44680 3.68300 54.76250 2.13130 -1.16300 0.88600 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag ? ? ? ? ? ? ? ? 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_distance _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ?