Crystal structure of hafnium arsenide selenide, HfAs~1.69~Se~0.21~
Schlechte, Andreas; Niewa, Rainer; Borrmann, Horst; Auffermann, Gudrun; Schmidt, Marcus; Kniep, Rüdiger; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 369–370; doi:

data_8102979
_publ_section_title
;
Crystal structure of hafnium arsenide selenide, HfAs~1.69~Se~0.21~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              369
_journal_page_last               370
_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)
_cod_data_source_file            409935.cff
_cod_data_source_block           426_2
_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\<zulis
2011-03-03

The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'As1.69 Hf1 Se0.21'
_cod_database_code               8102979