Tetracaesium Ytterbium Heptachloride with Partly Disordered Chloride Ions
Reuter, G.; Sebastian, J.; Frenzen, G.; Acta Crystallographica Section C 52 (1996) 1859–1862; doi:10.1107/S0108270196003137

data_2005256
_publ_contact_author
;
Gerlinde Frenzen
FB Biologie/Chemie
Univ. Gh Kassel
Heinrich-Plett-Str. 40
34132 Kassel
Germany
;
_publ_section_title
;
 Tetracaesium Ytterbium Heptachloride with Partly Disordered Chloride
 Ions
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1859
_journal_page_last               1862
_journal_paper_doi               10.1107/S0108270196003137
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Cs4 Yb Cl7'
_chemical_formula_sum            'Cl7 Cs4 Yb'
_chemical_formula_weight         952.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   7.646(4)
_cell_length_b                   7.646(4)
_cell_length_c                   26.29(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      10
_cell_volume                     1331.0(11)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection       'CAD4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction
'PROCESS, PSISCAN, PSICALC MolEN (Fair, 1990)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       '\w scans'
_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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            2852
_diffrn_reflns_theta_max         23.98
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        0.94
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.372
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   '\y scans'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.566
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelets
_exptl_crystal_F_000             1227
_refine_diff_density_max         0.747
_refine_diff_density_min         -1.867
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.270
_refine_ls_goodness_of_fit_obs   1.272
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.270
_refine_ls_restrained_S_obs      1.272
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_obs          0.0395
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0335P)^2^+51.0048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0921
_refine_ls_wR_factor_obs         0.0914
_reflns_number_observed          293
_reflns_number_total             298
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1121.cif
_cod_data_source_block           cs4yb
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
calc w=1/[\s^2^(Fo^2^)+(0.0335P)^2^+51.0048P] 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^)+(0.0335P)^2^+51.0048P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1331(1)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               2005256