Structure of the layer compound ZrSiTe
Bensch, W.; Dürichen, P.; Acta Crystallographica Section C 50 (1994) 346–348; doi:10.1107/S0108270193008303

data_2009556
_publ_section_title
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 Structure of the layer compound ZrSiTe
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              346
_journal_page_last               348
_journal_paper_doi               10.1107/S0108270193008303
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Si Te Zr'
_chemical_formula_weight         246.906
_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m :2'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   3.6974(9)
_cell_length_b                   3.6974(9)
_cell_length_c                   9.508(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    295
_cell_measurement_theta_max      13.15
_cell_measurement_theta_min      10.75
_cell_volume                     129.98(5)
_diffrn_measurement_device       'STOE AEDII'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  2.73
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1071
_diffrn_reflns_theta_max         32.5
_diffrn_standards_decay_%        <=1.4
_diffrn_standards_interval_time  180
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    15.279
_exptl_absorpt_correction_T_max  0.5651
_exptl_absorpt_correction_T_min  0.1751
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.309
_exptl_crystal_description       'rectangular platelet'
_exptl_crystal_size_max          0.086
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.016
_refine_diff_density_max         1.45
_refine_diff_density_min         -2.81
_refine_ls_extinction_coef       '\c = 0.0063(4)'
_refine_ls_extinction_method     'F^*^ = F(1 + 0.002\cF^2^/sin2\q)^-1/4^'
_refine_ls_goodness_of_fit_obs   1.30
_refine_ls_number_parameters     10
_refine_ls_number_reflns         175
_refine_ls_R_factor_obs          0.0170?
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.00008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0147?
_reflns_number_observed          175
_reflns_number_total             177
_reflns_observed_criterion       F~o~>=0.0\s(F~o~)
_cod_data_source_file            se1027.cif
_cod_data_source_block           se1027_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.00008F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.00008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        129.98(6)
_cod_original_formula_sum        'Si1 Te1 Zr1'
_cod_database_code               2009556