#------------------------------------------------------------------------------
#$Date: 2021-06-16 12:25:59 +0300 (Wed, 16 Jun 2021) $
#$Revision: 266491 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/35/1563527.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_1563527
loop_
_publ_author_name
'Kaga, Motoaki'
'Urushihara, Daisuke'
'Iwata, Tomoyuki'
'Sugiura, Keita'
'Nakano, Hiromi'
'Fukuda, Koichiro'
_publ_section_title
;
 Synthesis and structural characterization of Al4Si2C5-homeotypic aluminum
 silicon oxycarbide, (Al6−xSix)(OyC5−y) (x∼ 0.8 and
 y∼ 1.6)
;
_journal_issue                   9
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2183
_journal_page_last               2189
_journal_paper_doi               10.1016/j.jssc.2010.07.031
_journal_volume                  183
_journal_year                    2010
_chemical_formula_moiety         'Al15.7 Si2.3 C10.2 O4.8'
_chemical_formula_sum            'C10.2 Al15.7 O4.8 Si2.3'
_chemical_formula_weight         687.52
_chemical_name_systematic        'Aluminum silicon oxycarbide'
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.2464(1)
_cell_length_b                   3.2464(1)
_cell_length_c                   40.053(1)
_cell_measurement_temperature    298
_cell_volume                     365.569(18)
_diffrn_ambient_temperature      298
_diffrn_radiation_monochromator  'Ge 111'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'X'Pert PRO MPD, PANalytical'
_exptl_crystal_density_diffrn    3.123
_pd_meas_2theta_range_inc        0.01671
_pd_meas_2theta_range_max        146.6878
_pd_meas_2theta_range_min        5.0097
_pd_meas_number_of_points        8479
_pd_proc_ls_prof_wR_factor       0.0445
_cod_data_source_file            JSSC-2010-183-2183.cif
_cod_data_source_block           1
_cod_original_cell_volume        365.56(2)
_cod_original_sg_symbol_Hall     '-R 3 2'
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Al15.7 Si2.3 C10.2 O4.8'
_cod_database_code               1563527
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-y, x-y, z'
'y, -x+y, -z'
'-x+y, -x, z'
'x-y, x, -z'
'y, x, -z'
'-y, -x, z'
'x-y, -y, -z'
'-x+y, y, z'
'-x, -x+y, -z'
'x, x-y, z'
'x+2/3, y+1/3, z+1/3'
'-x+2/3, -y+1/3, -z+1/3'
'-y+2/3, x-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'
'x-y+2/3, x+1/3, -z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-x+1/3, -y+2/3, -z+2/3'
'-y+1/3, x-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'
'x-y+1/3, x+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
ALlSI11 0.87 0 0 0.08514(2) Biso 0.89(6) AL
ALlSI21 0.87 0 0 0.30847(2) Biso 0.96(6) AL
ALlSI31A 0.58 0 0 0.18842(4) Biso 0.91(6) AL
ALlSI31B 0.29 0 0 0.20324(9) Biso 0.91(6) AL
ALlSI12 0.13 0 0 0.08514(2) Biso 0.89(6) SI
ALlSI22 0.13 0 0 0.30847(2) Biso 0.96(6) SI
ALlSI32A 0.09 0 0 0.18842(4) Biso 0.91(6) SI
ALlSI32B 0.04 0 0 0.20324(9) Biso 0.91(6) SI
ClO11 0.76(2) 0 0 0 Biso 1.53(9) C
ClO21 0.64(1) 0 0 0.13520(5) Biso 1.53(9) C
ClO31 0.69(1) 0 0 0.26053(6) Biso 1.53(9) C
ClO12 0.24(2) 0 0 0 Biso 1.53(9) O
ClO22 0.36(1) 0 0 0.13520 Biso 1.53(9) O
ClO32 0.31(1) 0 0 0.26053 Biso 1.53(9) O
loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
CuK\a~1~ 1.54056
CuK\a~2~ 1.54439
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
ClO11 ALlSI21 ClO11 16_455 . 16_445 99.77(2)
ClO11 ALlSI21 ClO31 16_455 . . 117.98(5)
ALlSI11 ClO31 ALlSI21 16_455 . . 104.77(7)
ALlSI11 ClO31 ALlSI31 16_455 . . 75.23(7)
ALlSI11 ALlSI31 ClO31 16_455 . . 38.06(2)
ClO21 ALlSI11 ClO31 . . 16 104.77(6)
ClO31 ALlSI11 ClO31 16_455 . 16 113.74(6)
ClO21 ALlSI31 ClO31 16_455 . . 78.27(8)
ClO21 ALlSI31 ClO21 16_445 . 16_455 115.98(7)
ClO21 ALlSI31 ClO21 16_455 . . 101.73(6)
ALlSI31 ALlSI31 ClO21 16_455 . 16_455 54.64(5)
ALlSI31 ALlSI31 ClO21 16_455 . . 47.09(4)
ALlSI31 ClO21 ALlSI31 16_455 . 16_455 17.95(7)
ALlSI31 ClO21 ALlSI31 16 . 16 17.95(7)
ClO21 ALlSI31 ClO31 16 . . 78.27(5)
ClO21 ALlSI11 ClO31 . . 16_455 104.77(6)
ALlSI11 ALlSI31 ClO21 16 . 16 40.22(7)
ClO21 ALlSI31 ClO21 16 . 16_455 115.98(4)
ALlSI11 ClO31 ALlSI21 16 . . 104.77(7)
ClO11 ALlSI21 ClO31 13 . . 117.98(5)
ClO11 ALlSI21 ClO11 13 . 13_455 99.77(2)
ALlSI21 ALlSI21 ClO11 28 . 13 49.89(1)
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
ALlSI11 ClO31 . 16 1.9383(7)
ALlSI11 ClO21 . . 2.005(2)
ALlSI21 ClO31 . . 1.920(3)
ALlSI21 ClO11 . 16_455 2.1224(4)
ALlSI21 ALlSI21 . 28 2.735(1)
ALlSI31A ClO21 . 16 1.9143(5)
ALlSI31B ClO21 . 16 1.9143(5)
ALlSI31B ClO31 . . 2.888(3)
ALlSI31B ClO21 . . 2.132(3)
