Caesium Gadolinium Tetratelluride
Bensch, W.; Dürichen, P.; Acta Crystallographica Section C 53 (1997) 267–269; doi:10.1107/S0108270196012309

data_2005978
_publ_section_title
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 Caesium Gadolinium Tetratelluride
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              267
_journal_page_last               269
_journal_paper_doi               10.1107/S0108270196012309
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         CsGdTe4
_chemical_formula_sum            'Cs Gd Te4'
_chemical_formula_weight         800.56
_chemical_name_common            Caesium-gadolinium-tetratelluride
_chemical_name_systematic
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 ?
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_space_group_IT_number           125
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2b'
_symmetry_space_group_name_H-M   'P 4/n b m :2'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.8753(10)
_cell_length_b                   6.8753(10)
_cell_length_c                   9.419(2)
_cell_measurement_reflns_used    62
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      48.8
_cell_measurement_theta_min      36.2
_cell_volume                     445.23(13)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1991a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1991b)'
_computing_molecular_graphics    'SHELXTL/PC XP (Sheldrick, 1990b)'
_computing_publication_material  'SHELXL93 CIFTAB'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'STOE AED-II'
_diffrn_measurement_method       \w--2\q
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2196
_diffrn_reflns_theta_max         37.47
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    24.221
_exptl_absorpt_correction_T_max  0.50830
_exptl_absorpt_correction_T_min  0.10324
_exptl_absorpt_correction_type   numeric
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.972
_exptl_crystal_description       plate
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.028
_refine_diff_density_max         1.259
_refine_diff_density_min         -2.048
_refine_ls_extinction_coef       0.0015(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.007
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_restrained_S_obs      1.099
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_obs          0.0209
_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 = 1/[\s^2^(Fo^2^)+(0.0183P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0415
_refine_ls_wR_factor_obs         0.0380
_reflns_number_observed          496
_reflns_number_total             652
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            br1154.cif
_cod_data_source_block           CsGdTe4
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0183P)^2^] where P=(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 = 1/[\s^2^(Fo^2^)+(0.0183P)^2^]
where P=(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_sg_symbol_H-M      'P 4/n b m'
_cod_database_code               2005978