#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/46/2104677.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2104677
loop_
_publ_author_name
'Bell, A. M. T.'
'Knight, K. S.'
'Henderson, C. M. B.'
'Fitch, A. N.'
_publ_section_title
;
 Revision of the structure of Cs₂CuSi₅O₁₂ leucite as orthorhombic
 Pbca
;
_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
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +z,+x,+y
3 +y,+z,+x
4 +x+1/2,+y,-z+1/2
5 -z+1/2,+x+1/2,+y
6 +y,-z+1/2,+x+1/2
7 -z,+x+1/2,-y+1/2
8 -y+1/2,-z,+x+1/2
9 +y+1/2,-z+1/2,-x
10 -x,+y+1/2,-z+1/2
11 -z+1/2,-x,+y+1/2
12 +x+1/2,-y+1/2,-z
13 +y+1/4,+x+1/4,+z+1/4
14 +z+1/4,+y+1/4,+x+1/4
15 +x+1/4,+z+1/4,+y+1/4
16 +y+3/4,+x+1/4,-z+1/4
17 -z+1/4,+y+3/4,+x+1/4
18 +x+1/4,-z+1/4,+y+3/4
19 -z+3/4,+y+3/4,-x+1/4
20 -x+1/4,-z+3/4,+y+3/4
21 +x+3/4,-z+1/4,-y+3/4
22 -y+3/4,+x+3/4,-z+1/4
23 -z+1/4,-y+3/4,+x+3/4
24 +y+3/4,-x+1/4,-z+3/4
-1 -x,-y,-z
-2 -z,-x,-y
-3 -y,-z,-x
-4 -x+1/2,-y,+z+1/2
-5 +z+1/2,-x+1/2,-y
-6 -y,+z+1/2,-x+1/2
-7 +z,-x+1/2,+y+1/2
-8 +y+1/2,+z,-x+1/2
-9 -y+1/2,+z+1/2,+x
-10 +x,-y+1/2,+z+1/2
-11 +z+1/2,+x,-y+1/2
-12 -x+1/2,+y+1/2,+z
-13 -y+3/4,-x+3/4,-z+3/4
-14 -z+3/4,-y+3/4,-x+3/4
-15 -x+3/4,-z+3/4,-y+3/4
-16 -y+1/4,-x+3/4,+z+3/4
-17 +z+3/4,-y+1/4,-x+3/4
-18 -x+3/4,+z+3/4,-y+1/4
-19 +z+1/4,-y+1/4,+x+3/4
-20 +x+3/4,+z+1/4,-y+1/4
-21 -x+1/4,+z+3/4,+y+1/4
-22 +y+1/4,-x+1/4,+z+3/4
-23 +z+3/4,+y+1/4,-x+1/4
-24 -y+1/4,+x+3/4,+z+1/4
101 +x+1/2,+y+1/2,+z+1/2
102 +z+1/2,+x+1/2,+y+1/2
103 +y+1/2,+z+1/2,+x+1/2
104 +x,+y+1/2,-z
105 -z,+x,+y+1/2
106 +y+1/2,-z,+x
107 -z+1/2,+x,-y
108 -y,-z+1/2,+x
109 +y,-z,-x+1/2
110 -x+1/2,+y,-z
111 -z,-x+1/2,+y
112 +x,-y,-z+1/2
113 +y+3/4,+x+3/4,+z+3/4
114 +z+3/4,+y+3/4,+x+3/4
115 +x+3/4,+z+3/4,+y+3/4
116 +y+1/4,+x+3/4,-z+3/4
117 -z+3/4,+y+1/4,+x+3/4
118 +x+3/4,-z+3/4,+y+1/4
119 -z+1/4,+y+1/4,-x+3/4
120 -x+3/4,-z+1/4,+y+1/4
121 +x+1/4,-z+3/4,-y+1/4
122 -y+1/4,+x+1/4,-z+3/4
123 -z+3/4,-y+1/4,+x+1/4
124 +y+1/4,-x+3/4,-z+1/4
-101 -x+1/2,-y+1/2,-z+1/2
-102 -z+1/2,-x+1/2,-y+1/2
-103 -y+1/2,-z+1/2,-x+1/2
-104 -x,-y+1/2,+z
-105 +z,-x,-y+1/2
-106 -y+1/2,+z,-x
-107 +z+1/2,-x,+y
-108 +y,+z+1/2,-x
-109 -y,+z,+x+1/2
-110 +x+1/2,-y,+z
-111 +z,+x+1/2,-y
-112 -x,+y,+z+1/2
-113 -y+1/4,-x+1/4,-z+1/4
-114 -z+1/4,-y+1/4,-x+1/4
-115 -x+1/4,-z+1/4,-y+1/4
-116 -y+3/4,-x+1/4,+z+1/4
-117 +z+1/4,-y+3/4,-x+1/4
-118 -x+1/4,+z+1/4,-y+3/4
-119 +z+3/4,-y+3/4,+x+1/4
-120 +x+1/4,+z+3/4,-y+3/4
-121 -x+3/4,+z+1/4,+y+3/4
-122 +y+3/4,-x+3/4,+z+1/4
-123 +z+1/4,+y+3/4,-x+3/4
-124 -y+3/4,+x+1/4,+z+3/4
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
Cs Cs 0.125 0.125 0.125 0.0398(7) Uiso 1.0
Cu Cu 0.125 0.66358(19) 0.58642(19) 0.0308(14) Uiso 0.16667
Si Si 0.125 0.66358(19) 0.58642(19) 0.0308(14) Uiso 0.83333
O O 0.4683(4) 0.3846(4) 0.1469(4) 0.054(2) Uiso 1.0
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs 0.000 0.000 International_Tables_Vol_C
Cu 0.000 0.000 International_Tables_Vol_C
Si 0.000 0.000 International_Tables_Vol_C
O 0.000 0.000 International_Tables_Vol_C
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O Cu O 24_465 . -4_655 112.6(3) n
O Cu O 24_465 . -9_654 106.4(4) n
O Cu O 24_465 . 118_443 112.0(3) n
O Cu O -4_655 . -9_654 112.0(3) n
O Cu O -4_655 . 118_443 101.3(4) n
O Cu O -9_654 . 118_443 112.6(3) n
O Si O 24_465 . -4_655 112.6(3) n
O Si O 24_465 . -9_654 106.4(4) n
O Si O 24_465 . 118_443 112.0(3) n
O Si O -4_655 . -9_654 112.0(3) n
O Si O -4_655 . 118_443 101.3(4) n
O Si O -9_654 . 118_443 112.6(3) n
Cu O Cu -4_555 . -7_455 142.9(3) n
Cu O Si -4_654 . -7_554 142.9(3) n
Cu O Si -7_554 . -4_654 142.9(3) n
Si O Si -4_654 . -7_554 142.9(3) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cs O . 21_455 3.528(5) n
Cs O . -103_444 3.363(5) n
Cu O . 24_465 1.631(4) n
Cu O . -4_565 1.652(5) n
Si O . -9_555 1.631(4) n
Si O . 118_455 1.652(5) n
