Structural basis for the phase transitions of Cs~2~HgCl~4~
Bagautdinov, Bagautdin; Jobst, Andreas; Ludecke, Jens; van Smaalen, Sander; Acta Crystallographica Section B 57 (2001) 231–236; doi:10.1107/S0108768100020322

data_2103646
_publ_section_title
;
 Structural basis for the phase transitions of Cs~2~HgCl~4~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              231
_journal_page_last               236
_journal_paper_doi               10.1107/S0108768100020322
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'Cl4 Cs2 Hg'
_chemical_formula_weight         608.2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.3680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.7105(2)
_cell_length_b                   7.46910(10)
_cell_length_c                   26.8992(4)
_cell_volume                     1950.92(6)
_diffrn_measurement_device       'Siemens SMART CCD camera'
_diffrn_measurement_device_type  Huber
_diffrn_measurement_method       'Rotation image'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0627
_diffrn_reflns_av_sigmaI/netI    .0750
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       -1
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            6584
_diffrn_reflns_theta_max         30.72
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    29.853
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    4.14
_exptl_crystal_description       Bar
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .04
_refine_ls_extinction_coef       .0016(5)
_refine_ls_extinction_method     'B-C type 1 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.27
_refine_ls_goodness_of_fit_ref   1.49
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2628
_refine_ls_R_factor_all          .0767
_refine_ls_R_factor_gt           .0529
_refine_ls_shift/su_max          .0005
_refine_ls_shift/su_mean         .0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F)+0.000225F^2^]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .0570
_reflns_number_observed          1828
_reflns_number_total             2628
_reflns_observed_criterion       3
_cod_data_source_file            ck0002.cif
_cod_data_source_block           Cs2HgCl4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'Cs2 Hg1 Cl4'
_cod_database_code               2103646
_cod_database_fobs_code          2103646