Rietveld refinement of dry-synthesized Rb~2~ZnSi~5~O~12~ leucite by synchrotron X-ray powder diffraction
Bell, A.M.T.; Henderson, C.M.B.; Acta Crystallographica Section C 50 (1994) 984–986; doi:10.1107/S0108270194002039

data_2009847
_publ_section_title
;
 Rietveld refinement of dry-synthesized Rb~2~ZnSi~5~O~12~ leucite by
 synchrotron X-ray powder diffraction
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              984
_journal_page_last               986
_journal_paper_doi               10.1107/S0108270194002039
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'Rb2 Zn Si5 O12'
_chemical_formula_sum            'O12 Rb2 Si5 Zn'
_chemical_formula_weight         568.74
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_symmetry_cell_setting           cubic
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.49720(10)
_cell_length_b                   13.49720(10)
_cell_length_c                   13.49720(10)
_cell_measurement_temperature    293
_cell_volume                     2458.84(3)
_computing_cell_refinement       'REFCEL PDPL'
_computing_data_collection       'In-house software'
_computing_molecular_graphics    'Molecular Simulations CERIUS software'
_computing_structure_refinement  'MPROF PDPL'
_diffrn_ambient_temperature      293
_diffrn_measurement_device
;High resolution powder diffractometer, SRS station 8.3 (Cernik, Murray,
Pattison & Fitch, 1990)
;
_diffrn_radiation_monochromator  'germanium 1 1 1'
_diffrn_radiation_source         'Daresbury SRS bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.5044
_exptl_absorpt_coefficient_mu    18.0
_exptl_crystal_density_diffrn    3.07
_exptl_crystal_description       powder
_refine_ls_goodness_of_fit_obs   1.5417
_refine_ls_number_constraints    0
_refine_ls_number_parameters     15
_refine_ls_number_reflns         192
_refine_ls_R_factor_obs          0.0775
_refine_ls_weighting_scheme
;The raw synchrotron powder-diffraction data is normalized to account for the
 decay of the synchrotron radiation beam. The least-squares weighting scheme
 for the refinement is
Normalization factor/profile intensity + Background
;
_refine_ls_wR_factor_obs         0.1389
_cod_data_source_file            br1072.cif
_cod_data_source_block           leuc
_cod_depositor_comments
;
 Correcting space group symmetry operation list:
 1) Removing duplicate symmetry operations:
    -3/4-x,3/4-z,3/4-y
    -3/4-y,3/4-x,3/4-z
    -3/4-z,3/4-y,3/4-x
    -1/4-x,3/4+z,1/4+y
    -1/4-y,3/4+x,1/4+z
    -1/4-z,3/4+y,1/4+x
    -1/4+x,1/4-z,3/4+y
    -1/4+y,1/4-x,3/4+z
    -3/4+x,1/4+z,1/4-y
    -3/4+y,1/4+x,1/4-z
    -3/4+z,1/4+y,1/4-x
 2) Removing symmetry operations not required by the 'I a -3 d' space group:
    1/4+z,1/4-y,3/4-x
 3) Adding symmetry operations that are required by the 'I a -3 d' space group:
    -x+1/4,-z+1/4,-y+1/4
    -x+3/4,z+1/4,y+3/4
    -y+1/4,-x+1/4,-z+1/4
    -y+3/4,x+1/4,z+3/4
    -z+1/4,-y+1/4,-x+1/4
    -z+3/4,y+1/4,x+3/4
    x+1/4,z+3/4,-y+3/4
    x+3/4,-z+3/4,y+1/4
    y+1/4,x+3/4,-z+3/4
    y+3/4,-x+3/4,z+1/4
    z+1/4,y+3/4,-x+3/4
    z+3/4,-y+3/4,x+1/4

 Changing the Hall space group symbol from '-I 4bd 2ab 3' to '-I 4bd 2c 3' and
 adding the space group number.

 Antanas Vaitkus,
 2017-07-20
;
_cod_original_cell_volume        2458.86(3)
_cod_original_sg_symbol_Hall     '-I 4bd 2ab 3'
_cod_original_formula_sum        'Rb2 Zn Si5 O12'
_cod_database_code               2009847