Revision of the structure of Cs~2~CuSi~5~O~12~ leucite as orthorhombic <i>Pbca</i>
Bell, A. M. T.; Knight, K. S.; Henderson, C. M. B.; Fitch, A. N.; Acta Crystallographica Section B 66 (2010) 51–59; doi:10.1107/S0108768109054895

data_2104677
_publ_section_title
;
 Revision of the structure of Cs~2~CuSi~5~O~12~ leucite as orthorhombic
 <i>Pbca</i>
;
_journal_coeditor_code           HW5006
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              51
_journal_page_last               59
_journal_paper_doi               10.1107/S0108768109054895
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     'Cs8 Cu4 Si20 O48'
_chemical_formula_sum            'Cs8 Cu4 O48 Si20'
_chemical_formula_weight         2647.08
_chemical_name_common            'cesium copper leucite'
_space_group_IT_number           230
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   13.6322(4)
_cell_length_b                   13.6322
_cell_length_c                   13.6322
_cell_measurement_temperature    298
_cell_volume                     2533.37(7)
_computing_data_collection       'local software'
_computing_data_reduction        'local software'
_computing_molecular_graphics    'VESTA (Momma & Izumi, 2008)'
_computing_publication_material  'encifer (CCDC, 2008)'
_computing_structure_refinement
'GSAS (Larson & Von Dreele (2004) and EXPGUI (Toby, 2001)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'In-house design'
_diffrn_radiation_monochromator  'Si(111) channel-cut crystal'
_diffrn_radiation_wavelength     1.7974
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_density_diffrn    3.470
_exptl_crystal_density_method    'not measured'
_pd_block_diffractogram_id       cscudry
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  turquoise
_pd_instr_location
' 'Station 2.3, Daresbury Synchrotron Radiation Source''
_pd_meas_scan_method             step
_pd_phase_name                   Cs2CuSi5O12
_pd_prep_pressure                100
_pd_prep_temperature             683
_pd_proc_info_datetime           2009-08-06T15:14:07
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  7 terms.
 Shifted Chebyshev function of 1st kind
      1:    173.212     2:   -111.979     3:    73.2723     4:   -26.9358
      5:    12.7685     6:   -6.12662     7:    10.3267
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0824
_pd_proc_ls_prof_wR_expected     0.0674
_pd_proc_ls_prof_wR_factor       0.1110
_pd_spec_mounting                ' 'silicon flat plate sample holder''
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              25
_pd_spec_size_thick              0.5
_refine_ls_goodness_of_fit_all   1.65
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_restraints     8
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            hw5006.cif
_cod_data_source_block           CSCU2.3_publ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (16 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (16 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2533.4(2)
_cod_original_sg_symbol_Hall     '-i 4bd 2c 3'
_cod_original_sg_symbol_H-M      'i a -3 d'
_cod_database_code               2104677