Ti insertion in the <i>M</i>Te~5~ (<i>M</i> = Zr, Hf) structure type: Hf~0.78~Ti~0.22~Te~5~
Yu, Jaemin; Yun, Hoseop; Acta Crystallographica Section E 68 (2012) i19–; doi:10.1107/S1600536812006691

data_2234031
_publ_section_title
;
 Ti insertion in the <i>M</i>Te~5~ (<i>M</i> = Zr, Hf) structure type:
 Hf~0.78~Ti~0.22~Te~5~
;
_journal_coeditor_code           WM2588
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i19
_journal_paper_doi               10.1107/S1600536812006691
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Hf0.78 Ti0.22 Te5'
_chemical_formula_sum            'Hf0.78 Te5 Ti0.22'
_chemical_formula_weight         787.76
_chemical_name_systematic
;
Hafnium titanium pentatelluride
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.9595(3)
_cell_length_b                   14.4350(13)
_cell_length_c                   13.7062(9)
_cell_measurement_reflns_used    3264
_cell_measurement_temperature    290.0(10)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.19
_cell_volume                     783.38(11)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2006)'
_computing_molecular_graphics    'DIAMOND3 (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290.0(10)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.059
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3405
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    28.764
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>NUMABS</i>; Higashi, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.378
_refine_diff_density_min         -2.074
_refine_ls_extinction_coef       0.00109(14)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0304P)^2^+7.5394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0682
_reflns_number_gt                516
_reflns_number_total             533
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            wm2588.cif
_cod_data_source_block           I
_cod_original_cell_volume        783.39(10)
_cod_database_code               2234031
_cod_database_fobs_code          2234031