#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/55/2005593.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_2005593 loop_ _publ_author_name 'Ye, J.' 'Shishido, T.' 'Kimura, T.' 'Matsumoto, T.' 'Fukuda, T.' _publ_contact_author ; Dr Jinhua Ye National Research Institute for Metals 1-2-1 Sengen, Tsukuba, Ibaraki 305 Japan ; _publ_section_title ; A New Quaternary Borocarbide, GdRh~2~B~2~C ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2652 _journal_page_last 2655 _journal_volume 52 _journal_year 1996 _chemical_formula_sum 'C B2 Gd Rh2' _chemical_formula_weight 396.69 _space_group_IT_number 139 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-I 4 2' _symmetry_space_group_name_H-M 'I 4/m m m' _audit_creation_method 'from TEXRAY.INF file' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2.00 _cell_length_a 3.7491(3) _cell_length_b 3.7491(3) _cell_length_c 10.4122(4) _cell_measurement_reflns_used 25 _cell_measurement_temperature 292.0 _cell_measurement_theta_max 45.0 _cell_measurement_theta_min 42.7 _cell_volume 146.351(17) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; _computing_data_reduction 'TEXSAN PROCESS (Molecular Structure Corporation, 1992)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material 'TEXSAN FINISH' _computing_structure_refinement 'TEXSAN LS' _diffrn_ambient_temperature 292 _diffrn_measurement_device 'RIGAKU-AFC7R diffractometer' _diffrn_measurement_method \w-2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.13 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 3013 _diffrn_reflns_theta_max 60.0 _diffrn_standards_decay_% 1.35 _diffrn_standards_interval_count 100 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 33.2 _exptl_absorpt_correction_T_max 0.7537 _exptl_absorpt_correction_T_min 0.1408 _exptl_absorpt_correction_type integration _exptl_crystal_colour gold _exptl_crystal_density_diffrn 9.002 _exptl_crystal_description 'thin plate' _exptl_crystal_F_000 340.0 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.008 _refine_diff_density_max 3.62 _refine_diff_density_min -3.72 _refine_ls_extinction_coef 104(12) _refine_ls_extinction_method Zachariasen_(1968)_type_2_Gaussian_isotropic _refine_ls_goodness_of_fit_obs 1.450 _refine_ls_matrix_type full _refine_ls_number_parameters 10 _refine_ls_number_reflns 334 _refine_ls_number_restraints 0 _refine_ls_R_factor_obs 0.025 _refine_ls_shift/esd_max 0.000045 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_obs 0.023 _reflns_number_observed 340 _reflns_number_total 374 _reflns_observed_criterion refl_observed_if_I_>_3_sigma(I) _[local]_cod_data_source_file br1145.cif _[local]_cod_data_source_block GdRh2B2C _[local]_cod_cif_authors_sg_H-M 'I 4/m m m ' _[local]_cod_chemical_formula_sum_orig 'Gd Rh2 B2 C' _cod_original_cell_volume 146.350(10) _cod_database_code 2005593 loop_ _symmetry_equiv_pos_as_xyz '+x, +y, +z' '-x, -y, +z' '-y, +x, +z' '+y, -x, +z' '-x, +y, -z' '+x, -y, -z' '+y, +x, -z' '-y, -x, -z' '-x, -y, -z' '+x, +y, -z' '+y, -x, -z' '-y, +x, -z' '+x, -y, +z' '-x, +y, +z' '-y, -x, +z' '+y, +x, +z' '1/2+x, 1/2+y, 1/2+z' '1/2-x, 1/2-y, 1/2+z' '1/2-y, 1/2+x, 1/2+z' '1/2+y, 1/2-x, 1/2+z' '1/2-x, 1/2+y, 1/2-z' '1/2+x, 1/2-y, 1/2-z' '1/2+y, 1/2+x, 1/2-z' '1/2-y, 1/2-x, 1/2-z' '1/2-x, 1/2-y, 1/2-z' '1/2+x, 1/2+y, 1/2-z' '1/2+y, 1/2-x, 1/2-z' '1/2-y, 1/2+x, 1/2-z' '1/2+x, 1/2-y, 1/2+z' '1/2-x, 1/2+y, 1/2+z' '1/2-y, 1/2-x, 1/2+z' '1/2+y, 1/2+x, 1/2+z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type Gd 1.0 0.0000 0.0000 0.0000 0.00681(2) Uij Rh 0.934(2) 0.5000 0.0000 0.2500 0.00648(2) Uij C 1.0 0.5000 0.5000 0.0000 0.0065(4) Uij B 1.0 0.0000 0.0000 0.3570(2) 0.0080(4) Uij 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 Gd 0.00559(6) 0.0056 0.00924(6) 0.0000 0.0000 0.0000 Rh 0.00679(7) 0.0068 0.00587(6) 0.0000 0.0000 0.0000 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Gd -0.165 3.904 IntTabIV Rh -1.118 0.919 IntTabIV B 0.001 0.001 IntTabIV C 0.003 0.002 IntTabIV loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 2 0 2 2 4 2 2 -4 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 C Gd C 1_555 1_555 17_445 90 no Rh Gd Rh . 17_555 16_555 48.814(2) yes Rh Gd Rh . 17_555 1_565 71.518(6) yes Rh Gd C . 17_555 17_445 65.593(3) yes B Rh B . . 26_555 105.13(5) yes B Rh B . . 1_655 118.60(10) yes Gd Rh B 17_555 . . 65.51(4) yes Gd Rh B 17_555 . 26_555 84.96(6) yes Rh Rh B 16_555 . . 52.56(3) yes Rh Rh B 16_555 . 1_655 127.44(3) yes Rh Rh Rh . 16_555 1_565 90 no Gd C Gd . . 1_565 90 no Gd C B . . 26_555 90 no B C B . 17_445 10_556 180 no Rh B Rh . 26_555 16_555 74.87(5) yes Rh B Rh . 26_555 1_565 118.60(10) yes Rh B C . 26_555 . 120.72(6) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Gd Gd 1_565 3.7491(3) yes Gd Rh . 3.20780(10) yes Gd B 26_555 3.0410(10) yes Gd C . 2.6510(2) yes Rh Rh 16_555 2.6510(2) yes Rh B . 2.1810(10) yes Rh C . 3.20780(10) yes B C 17_445 1.489(3) yes B B 10_556 2.977(5) yes