#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/8/10/29/8102979.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_8102979 loop_ _publ_author_name 'Andreas Schlechte' 'Rainer Niewa' 'Horst Borrmann' 'Gudrun Auffermann' 'Marcus Schmidt' 'R\"udiger Kniep' _publ_section_title ; Crystal structure of hafnium arsenide selenide, HfAs1.69Se0.21 ; _journal_issue 4 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 369 _journal_volume 222 _journal_year 2007 _chemical_formula_moiety HfAs~1.69~Se~0.21~ _chemical_formula_structural HfAs1.69Se0.21 _chemical_formula_sum 'As1.69 Hf Se0.21' _chemical_formula_weight 332.37 _chemical_name_systematic ; hafnium arsenide selenide ; _space_group_IT_number 129 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-P 4a 2a' _symmetry_space_group_name_H-M 'P 4/n m m :2' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 3.70841(5) _cell_length_b 3.70841(5) _cell_length_c 8.04960(10) _cell_measurement_reflns_used 44 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 99.91 _cell_measurement_theta_min 10.98 _cell_volume 110.701(3) _computing_cell_refinement 'WinCSD (Akselrud, 1993) [4]' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997) [3]' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990) [2]' _diffrn_ambient_temperature 295(2) _diffrn_measured_fraction_theta_full 0.989 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type AgK\a _diffrn_radiation_wavelength 0.56080 _diffrn_reflns_av_R_equivalents 0.0327 _diffrn_reflns_av_sigmaI/netI 0.0248 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 5512 _diffrn_reflns_theta_full 61.30 _diffrn_reflns_theta_max 61.30 _diffrn_reflns_theta_min 3.99 _exptl_absorpt_coefficient_mu 20.82 _exptl_absorpt_correction_T_max 0.5726 _exptl_absorpt_correction_T_min 1.0000 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour metallic _exptl_crystal_density_diffrn 4.99 _exptl_crystal_density_method 'not measured' _exptl_crystal_description irregular _exptl_crystal_F_000 139 _exptl_crystal_size_max 0.010 _exptl_crystal_size_mid 0.025 _exptl_crystal_size_min 0.030 _refine_diff_density_max 5.787 _refine_diff_density_min -4.163 _refine_diff_density_rms 0.767 _refine_ls_extinction_coef 0.049(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.197 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 11 _refine_ls_number_reflns 1083 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.197 _refine_ls_R_factor_all 0.030 _refine_ls_R_factor_gt 0.022 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0092P)^2^+0.1735P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.035 _refine_ls_wR_factor_ref 0.040 _reflns_number_gt 957 _reflns_number_total 1083 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file 409935.cff _[local]_cod_data_source_block 426_2 _[local]_cod_cif_authors_sg_H-M 'P 4/n m m' _[local]_cod_chemical_formula_sum_orig 'As1.69 Hf1 Se0.21' _cod_depositor_comments ; The following corrections have been performed in the original file before processing it for deposition (the diff against the Z. Krist. - NCS original is given): Index: 2007/04/409935.cff =================================================================== --- 2007/04/409935.cff (revision 562) +++ 2007/04/409935.cff (revision 563) @@ -173,7 +173,7 @@ _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'HfAs~1.69~Se~0.21~' -_chemical_formula_sum 'As 1.69 Hf 1 Se 0.21' +_chemical_formula_sum 'As1.69 Hf1 Se0.21' _chemical_formula_structural HfAs1.69Se0.21 _chemical_formula_weight 332.37 Saulius Gra\