Structural Analysis of Cs~2~HgBr~4~ in Normal, Incommensurate and Twinned Phases
Pinheiro, C. B.; Jório, A.; Pimenta, M. A.; Speziali, N. L.; Acta Crystallographica Section B 54 (1998) 197–203; doi:10.1107/S0108768197012032

data_2105658
_publ_section_title
;
 Structural Analysis of Cs~2~HgBr~4~ in Normal, Incommensurate and Twinned
 Phases
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              197
_journal_page_last               203
_journal_paper_doi               10.1107/S0108768197012032
_journal_volume                  54
_journal_year                    1998
_chemical_formula_structural     'Cs (HgBr4) Cs'
_chemical_formula_sum            'Br4 Cs2 Hg'
_chemical_formula_weight         786.02
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2ac -2n'
_symmetry_space_group_name_H-M   'P n 21 a'
_atom_type_scat_source
'International Tables for Crystallography Vol-C (1992)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.270(2)
_cell_length_b                   7.9460(10)
_cell_length_c                   13.935(2)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15.00
_cell_measurement_theta_min      7.50
_cell_volume                     1137.2(3)
_computing_cell_refinement       'SHELXTL PC (Sheldric, 1990)'
_computing_data_collection       'XSCANS Siemens software'
_computing_data_reduction
'DATRED - JANA'96 (Petricek, V. \&, Dusek, M. 1996)'
_computing_molecular_graphics    'ORTEP III (Burnett & Johnson, 1996)'
_computing_structure_refinement
'REFINE - JANA'96 (Petricek, V. \&, Dusek, M. 1996)'
_computing_structure_solution
'FOURIER - JANA'96 (Petricek, V. \&, Dusek, M. 1996)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.5608
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4053
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    18.22
_exptl_absorpt_correction_T_max  0.184
_exptl_absorpt_correction_T_min  0.170
_exptl_absorpt_correction_type   Spherical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.63
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Spherical
_exptl_crystal_size_rad          0.065(5)
_refine_diff_density_max         3.3
_refine_diff_density_min         -4.3
_refine_ls_abs_structure_details 'Flack (1983). Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.5(2)
_refine_ls_extinction_coef       0.55(5)
_refine_ls_extinction_method     'Larson (1967)'
_refine_ls_goodness_of_fit_obs   1.14
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1604
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0414
_refine_ls_shift/esd_max         0.0111
_refine_ls_shift/esd_mean        0.0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F))
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0347
_reflns_number_observed          768
_reflns_number_total             1604
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            sh0100.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2105658