Sb-Sb Interactions in the Hafnium-Rich Antimonide Hf6TiSb4
Holger Kleinke; Inorganic Chemistry 38 (1999) 2931–2935; doi:10.1021/ic990138m

data_4322094
_publ_section_title
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 Sb-Sb Interactions in the Hafnium-Rich Antimonide Hf6TiSb4
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2931
_journal_page_last               2935
_journal_paper_doi               10.1021/ic990138m
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'Hf5.95 Sb4 Ti1.05'
_chemical_formula_weight         1599.31
_chemical_name_systematic
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 ?
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 111.130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4100(10)
_cell_length_b                   11.0290(10)
_cell_length_c                   10.9930(10)
_cell_measurement_temperature    293(2)
_cell_volume                     951.09(18)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2559
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2700
_diffrn_reflns_theta_max         30.35
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    76.520
_exptl_crystal_density_diffrn    11.169
_exptl_crystal_F_000             2622
_refine_ls_extinction_coef       0.000053(13)
_refine_ls_extinction_expression Fc^*^=3DkFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.600
_refine_ls_goodness_of_fit_obs   0.847
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         2700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.600
_refine_ls_restrained_S_obs      0.847
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_obs          0.0382
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=3D1/[\s^2^(Fo^2^)+(0.0240P)^2^+0.0000P] where P=3D(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0788
_refine_ls_wR_factor_obs         0.0706
_reflns_number_observed          1144
_reflns_number_total             2700
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990138m.cif
_cod_data_source_block           HfTi7Sb4
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=3D1/[\s^2^(Fo^2^)+(0.0240P)^2^+0.0000P] where P=3D(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=3D1/[\s^2^(Fo^2^)+(0.0240P)^2^+0.0000P] where
P=3D(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        951.1(2)
_cod_database_code               4322094