#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (Tue 16 de Feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/07/4000750.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000750
loop_
_publ_author_name
'Wang, Xi'
'Li, Jiyang'
'Han, Yide'
'Li, Yi'
'Yu, Jihong'
'Xu, Ruren'
_publ_section_title
;
 Na8CeSi6O18and Its Ti-Doped Analogue Na8Ce0.73Ti0.27Si6O18with
 Interesting Photovoltaic Properties
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2842
_journal_paper_doi               10.1021/cm200104t
_journal_volume                  23
_journal_year                    2011
_chemical_formula_sum            'Ce0.08 Na0.67 O1.5 Si0.5'
_chemical_formula_weight         65.05
_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'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            36
_cell_length_a                   10.442(3)
_cell_length_b                   10.442(3)
_cell_length_c                   13.216(8)
_cell_measurement_reflns_used    2748
_cell_measurement_temperature    296(2)
_cell_volume                     1248.0(9)
_computing_cell_refinement       'Bruker SMART Apex II'
_computing_data_collection       'Bruker SMART Apex II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 5.00cm
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0760
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2748
_diffrn_reflns_theta_full        28.13
_diffrn_reflns_theta_max         28.13
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    3.479
_exptl_absorpt_correction_T_max  0.9028
_exptl_absorpt_correction_T_min  0.8734
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    3.116
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1122
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         4.816
_refine_diff_density_min         -2.751
_refine_diff_density_rms         0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.247
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.247
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0895
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0173P)²+302.7449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2186
_refine_ls_wR_factor_ref         0.2203
_reflns_number_gt                376
_reflns_number_total             392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm200104t_si_002.cif
_cod_data_source_block           c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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 
;
_cod_original_sg_symbol_H-M      R-3m
_cod_original_formula_sum        'Ce0.08 Na0.67 O1.50 Si0.50'
_cod_database_code               4000750
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'x, x-y, z'
'-x+y, y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ce1 Ce 0.3333 0.6667 0.1667 0.0114(7) Uani 1 12 d S
Si1 Si 0.1489(3) 0.2978(6) 0.0692(4) 0.0176(12) Uani 1 2 d S
O1 O 0.2383(10) 0.4765(19) 0.0581(13) 0.041(4) Uani 1 2 d S
O2 O 0.1098(11) 0.220(2) 0.1753(12) 0.053(5) Uani 1 2 d S
O3 O 0.2502(19) 0.2502(19) 0.0000 0.062(6) Uani 1 2 d S
Na1 Na 0.5000 0.5000 0.0000 0.027(3) Uani 1 4 d S
Na2 Na 0.3333 0.1667 0.1667 0.027(3) Uani 1 4 d S
Na3 Na 0.0000 0.0000 0.2367(12) 0.022(3) Uani 1 6 d S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ce1 0.0126(8) 0.0126(8) 0.0091(11) 0.000 0.000 0.0063(4)
Si1 0.0159(18) 0.012(2) 0.024(3) 0.0027(18) 0.0014(9) 0.0059(11)
O1 0.045(8) 0.031(9) 0.042(9) -0.007(8) -0.004(4) 0.015(4)
O2 0.078(11) 0.048(12) 0.022(7) -0.005(8) -0.003(4) 0.024(6)
O3 0.043(7) 0.043(7) 0.079(14) -0.019(6) 0.019(6) 0.004(9)
Na1 0.028(4) 0.028(4) 0.028(6) 0.000(3) 0.000(3) 0.015(5)
Na2 0.033(7) 0.030(4) 0.021(5) -0.007(2) -0.014(5) 0.016(3)
Na3 0.014(4) 0.014(4) 0.038(8) 0.000 0.000 0.0072(19)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Ce1 O1 179.999(1) 27 3_565
O1 Ce1 O1 96.7(7) 27 .
O1 Ce1 O1 83.3(7) 3_565 .
O1 Ce1 O1 96.7(7) 27 2_665
O1 Ce1 O1 83.3(7) 3_565 2_665
O1 Ce1 O1 83.3(7) . 2_665
O1 Ce1 O1 83.3(7) 27 25_565
O1 Ce1 O1 96.7(7) 3_565 25_565
O1 Ce1 O1 179.998(1) . 25_565
O1 Ce1 O1 96.7(7) 2_665 25_565
O1 Ce1 O1 83.3(7) 27 26_455
O1 Ce1 O1 96.7(7) 3_565 26_455
O1 Ce1 O1 96.7(7) . 26_455
O1 Ce1 O1 179.999(2) 2_665 26_455
O1 Ce1 O1 83.3(7) 25_565 26_455
O2 Si1 O1 122.0(10) . .
O2 Si1 O3 112.2(5) . .
O1 Si1 O3 102.1(8) . .
O2 Si1 O3 112.2(5) . 21
O1 Si1 O3 102.1(7) . 21
O3 Si1 O3 104.5(9) . 21
Si1 O1 Ce1 134.9(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O1 2.239(17) 27
Ce1 O1 2.239(17) 3_565
Ce1 O1 2.239(17) .
Ce1 O1 2.240(17) 2_665
Ce1 O1 2.240(17) 25_565
Ce1 O1 2.240(17) 26_455
Si1 O2 1.569(18) .
Si1 O1 1.623(18) .
Si1 O3 1.652(5) .
Si1 O3 1.652(5) 21
O3 Si1 1.652(5) 20
