Disorder in the Crystal Structure of Cs~2~HgCl~4~ Studied by the Maximum Entropy Method
Bagautdinov, B.; Luedecke, J.; Schneider, M.; van Smaalen, S.; Acta Crystallographica Section B 54 (1998) 626–634; doi:10.1107/S010876819800233X

data_2003108
_publ_section_title
;
 Disorder in the Crystal Structure of Cs~2~HgCl~4~ Studied by the
 Maximum Entropy Method
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              626
_journal_page_last               634
_journal_paper_doi               10.1107/S010876819800233X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'Cs2 Cl4 Hg1'
_chemical_formula_sum            'Cl4 Cs2 Hg'
_chemical_formula_weight         608.2
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8136(9)
_cell_length_b                   7.6018(6)
_cell_length_c                   13.4201(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      21.9
_cell_measurement_theta_min      19.25
_cell_volume                     1001.15(14)
_diffrn_measurement_device       'Nonius-Mach 3-CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7455
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        1.42
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    23.522
_exptl_absorpt_correction_T_max  0.2520
_exptl_absorpt_correction_T_min  0.1324
_exptl_absorpt_correction_type   '\y scans (Herrendorf, 1992)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.04
_exptl_crystal_description       bar
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.82
_refine_ls_extinction_coef       0.019(4)
_refine_ls_extinction_method     'isotropic (type I; Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_obs   1.93
_refine_ls_number_parameters     41
_refine_ls_number_reflns         1046
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.031
_reflns_number_observed          1046
_reflns_number_total             1565
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            se0229.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^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^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1001.15(X)
_cod_original_formula_sum        'Cs2 Cl4 Hg1'
_cod_database_code               2003108