#------------------------------------------------------------------------------
#$Date: 2018-05-02 18:36:48 +0300 (Wed, 02 May 2018) $
#$Revision: 207633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/82/2108247.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_2108247
loop_
_publ_author_name
'Bell, Anthony M. T.'
'Henderson, C. Michael B.'
_publ_section_title
;
 Crystal structures of K₂[XSi₅O₁₂] (X = Fe²⁺, Co,
 Zn) and Rb₂[XSi₅O₁₂] (X = Mn) leucites: comparison of
 monoclinic P2₁/c and Ia{øverline 3}d
 polymorph structures and inverse relationship between tetrahedral cation
 (T = Si and X)---O bond distances and intertetrahedral
 T---O---T angles
;
_journal_coeditor_code           PS5069
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520618004092
_journal_volume                  74
_journal_year                    2018
_chemical_formula_moiety
;
Rb2 Mn1 Si5 O12
;
_chemical_formula_structural
;
Rb2 Mn1 Si5 O12
;
_chemical_formula_sum            'Mn O12 Rb2 Si5'
_chemical_formula_weight         557.9213
_chemical_name_common            'rubidium manganese silicon oxide'
_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                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   13.5635(3)
_cell_length_b                   13.5635(3)
_cell_length_c                   13.5635(3)
_cell_measurement_temperature    293
_cell_volume                     2495.26(10)
_computing_data_collection       'X'Pert Data Collector (PANalytical, 2006)'
_computing_molecular_graphics    'VESTA (Momma & Izumi, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'FULLPROF (Rodriguez-Carvajal, 2001)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'PANalytical X'Celerator'
_diffrn_measurement_device_type  'PANalytical X'Pert Pro MPD diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    2.9723(1)
_exptl_crystal_density_method    'not measured'
_pd_char_colour                  'pale brown-pink'
_pd_instr_location
' 'PANalytical X'Pert Pro MPD, MERI, Sheffield Hallam University''
_pd_meas_2theta_range_inc        0.016712
_pd_meas_2theta_range_max        99.99116
_pd_meas_2theta_range_min        15.11462
_pd_meas_number_of_points        5080
_pd_meas_scan_method             cont
_pd_prep_pressure                100
_pd_prep_temperature             1193
_pd_proc_2theta_range_inc        0.016712
_pd_proc_2theta_range_max        100.1575
_pd_proc_2theta_range_min        15.2809
_pd_proc_ls_background_function  'linear interpolation'
_pd_proc_ls_profile_function     'T-C-H Pseudo-Voigt'
_pd_proc_ls_prof_R_factor        4.6794
_pd_proc_ls_prof_wR_expected     5.1369
_pd_proc_ls_prof_wR_factor       6.1444
_pd_proc_wavelength              1.540560
_pd_spec_mounting                'flat plate'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   irregular
_pd_spec_size_axial              10
_pd_spec_size_equat              10
_pd_spec_size_thick              0.1
_refine_ls_goodness_of_fit_all   1.1962
_refine_ls_number_parameters     38
_refine_ls_number_reflns         232
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            8.9738
_cod_data_source_file            ps5069sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        2495.24(10)
_cod_original_formula_sum
;
Mn1 O12 Rb2 Si5 
;
_cod_database_code               2108247
_publcif_datablock.id            {ef57fb79-12b9-4b22-9236-9d79d01069d7}
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
y,z,x
-y+1/2,-z,x+1/2
y+1/2,-z+1/2,-x
-y,z+1/2,-x+1/2
z,x,y
-z,x+1/2,-y+1/2
-z+1/2,-x,y+1/2
z+1/2,-x+1/2,-y
y+1/4,x+1/4,z+1/4
-y+3/4,x+3/4,-z+1/4
y+3/4,-x+1/4,-z+3/4
-y+1/4,-x+3/4,z+3/4
z+1/4,y+1/4,x+1/4
-z+1/4,-y+3/4,x+3/4
-z+3/4,y+3/4,-x+1/4
z+3/4,-y+1/4,-x+3/4
x+1/4,z+1/4,y+1/4
x+3/4,-z+1/4,-y+3/4
-x+1/4,-z+3/4,y+3/4
-x+3/4,z+3/4,-y+1/4
-x,-y,-z
-x+1/2,y+1/2,z
x,-y+1/2,z+1/2
x+1/2,y,-z+1/2
-y,-z,-x
y+1/2,z,-x+1/2
-y+1/2,z+1/2,x
y,-z+1/2,x+1/2
-z,-x,-y
z,-x+1/2,y+1/2
z+1/2,x,-y+1/2
-z+1/2,x+1/2,y
-y+3/4,-x+3/4,-z+3/4
y+1/4,-x+1/4,z+3/4
-y+1/4,x+3/4,z+1/4
y+3/4,x+1/4,-z+1/4
-z+3/4,-y+3/4,-x+3/4
z+3/4,y+1/4,-x+1/4
z+1/4,-y+1/4,x+3/4
-z+1/4,y+3/4,x+1/4
-x+3/4,-z+3/4,-y+3/4
-x+1/4,z+3/4,y+1/4
x+3/4,z+1/4,-y+1/4
x+1/4,-z+1/4,y+3/4
x+1/2,y+1/2,z+1/2
x,-y,-z+1/2
-x+1/2,y,-z
-x,-y+1/2,z
y+1/2,z+1/2,x+1/2
-y,-z+1/2,x
y,-z,-x+1/2
-y+1/2,z,-x
z+1/2,x+1/2,y+1/2
-z+1/2,x,-y
-z,-x+1/2,y
z,-x,-y+1/2
y+3/4,x+3/4,z+3/4
-y+1/4,x+1/4,-z+3/4
y+1/4,-x+3/4,-z+1/4
-y+3/4,-x+1/4,z+1/4
z+3/4,y+3/4,x+3/4
-z+3/4,-y+1/4,x+1/4
-z+1/4,y+1/4,-x+3/4
z+1/4,-y+3/4,-x+1/4
x+3/4,z+3/4,y+3/4
x+1/4,-z+3/4,-y+1/4
-x+3/4,-z+1/4,y+1/4
-x+1/4,z+1/4,-y+3/4
-x+1/2,-y+1/2,-z+1/2
-x,y,z+1/2
x+1/2,-y,z
x,y+1/2,-z
-y+1/2,-z+1/2,-x+1/2
y,z+1/2,-x
-y,z,x+1/2
y+1/2,-z,x
-z+1/2,-x+1/2,-y+1/2
z+1/2,-x,y
z,x+1/2,-y
-z,x,y+1/2
-y+1/4,-x+1/4,-z+1/4
y+3/4,-x+3/4,z+1/4
-y+3/4,x+1/4,z+3/4
y+1/4,x+3/4,-z+3/4
-z+1/4,-y+1/4,-x+1/4
z+1/4,y+3/4,-x+3/4
z+3/4,-y+3/4,x+1/4
-z+3/4,y+1/4,x+3/4
-x+1/4,-z+1/4,-y+1/4
-x+3/4,z+1/4,y+3/4
x+1/4,z+3/4,-y+3/4
x+3/4,-z+3/4,y+1/4
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Rb1 0.12500 0.12500 0.12500 0.1032(19) 1.00000 Uiso Rb
Si1 0.12500 0.6618(5) 0.5882(5) 0.088(3) 0.83328 Uiso Si
Mn1 0.12500 0.6618(5) 0.5882(5) 0.088(3) 0.16670 Uiso Mn
O1 0.4717(9) 0.3882(6) 0.1515(6) 0.119(5) 0.99998 Uiso O
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
rb 17.17840 1.78880 9.64350 17.31510 5.13990 0.27480 1.52920 164.93399 3.48730
-0.57400 1.60800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
mn 11.28190 5.34090 7.35730 0.34320 3.01930 17.86740 2.24410 83.75430 1.08960
-0.56800 2.80800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
si 6.29150 2.43860 3.03530 32.33370 1.98910 0.67850 1.54100 81.69370 1.14070
0.24400 0.33000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Si1 O1 115.8(10) 4_565 15_465
O1 Si1 O1 112.1(9) 4_565 31_555
O1 Si1 O1 101.0(10) 4_565 96_455
O1 Si1 O1 100.7(8) 15_465 31_555
O1 Si1 O1 112.1(9) 15_465 96_455
O1 Si1 O1 115.8(10) 31_555 96_455
O1 Mn1 O1 115.8(10) 4_565 15_465
O1 Mn1 O1 112.1(9) 4_565 31_555
O1 Mn1 O1 101.0(10) 4_565 96_455
O1 Mn1 O1 100.7(8) 15_465 31_555
O1 Mn1 O1 112.1(9) 15_465 96_455
O1 Mn1 O1 115.8(10) 31_555 96_455
Si1 O1 Si1 139.4(6) 4_564 34_554
Si1 O1 Mn1 139.4(6) 4_564 34_554
Si1 O1 Mn1 139.4(6) 34_554 4_564
Mn1 O1 Mn1 139.4(6) 4_564 34_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rb1 O1 3.488(12) 14_545
Rb1 O1 3.488(8) 18_554
Rb1 O1 3.488(9) 22_455
Rb1 O1 3.488(9) 26_545
Rb1 O1 3.488(12) 30_455
Rb1 O1 3.488(8) 34_554
Rb1 O1 3.308(8) 61_444
Rb1 O1 3.308(12) 65_444
Rb1 O1 3.308(9) 69_444
Rb1 O1 3.308(9) 73_555
Rb1 O1 3.308(8) 77_555
Rb1 O1 3.308(12) 81_555
Si1 O1 1.708(12) 4_565
Si1 O1 1.596(11) 15_465
Si1 O1 1.596(11) 31_555
Si1 O1 1.708(12) 96_455
Mn1 O1 1.708(12) 4_565
Mn1 O1 1.596(11) 15_465
Mn1 O1 1.596(11) 31_555
Mn1 O1 1.708(12) 96_455
loop_
_pd_block_diffractogram_id
Rb2MnSi5O12drypd

_cod_database_fobs_code 2108247
