Structural reinvestigation of Ba~3~Zr~2~S~7~ by single-crystal X-ray diffraction
Chen, Bai-Hao; Eichhorn, Bryan; Wong-Ng, Winnie; Acta Crystallographica Section C 50 (1994) 161–164; doi:10.1107/S0108270193008972

data_2009500
_publ_section_title
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 Structural reinvestigation of Ba~3~Zr~2~S~7~ by single-crystal X-ray
 diffraction
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_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              161
_journal_page_last               164
_journal_paper_doi               10.1107/S0108270193008972
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Ba3 S7 Zr2'
_chemical_formula_weight         818.98
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_type_scat_source           'IntTabIV Table2.2B'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.9983(7)
_cell_length_b                   4.9983(7)
_cell_length_c                   25.502(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      24
_cell_measurement_theta_min      10
_cell_volume                     637.12(18)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1041
_diffrn_reflns_theta_max         33
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    119.8
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    4.270
_exptl_crystal_description       'Brick shaped'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         8.34
_refine_diff_density_min         -1.63
_refine_ls_goodness_of_fit_obs   1.83
_refine_ls_number_parameters     18
_refine_ls_number_reflns         299
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\sF^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.063
_reflns_number_observed          299
_reflns_number_total             415
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            st1076.cif
_cod_data_source_block           st1076a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\sF^2^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\sF^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        637.1(2)
_cod_database_code               2009500