#------------------------------------------------------------------------------
#$Date: 2024-05-11 04:46:09 +0300 (Sat, 11 May 2024) $
#$Revision: 291814 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312500.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_2312500
loop_
_publ_author_name
'Gollé-Leidreiter, Philipp'
'Bhat, Shrikant'
'Wiehl, Leonore'
'Wen, Qingbo'
'Kroll, Peter'
'Ishikawa, Ryo'
'Etter, Martin'
'Farla, Robert'
'Ikuhara, Yuichi'
'Riedel, Ralf'
'Kolb, Ute'
_publ_section_title
;
 Crystal structures of two new high-pressure oxynitrides with composition
 SnGe<sub>4</sub>N<sub>4</sub>O<sub>4</sub>, from single-crystal electron
 diffraction.
;
_journal_coeditor_code           JE5053SUP1
_journal_issue                   3
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_paper_doi               10.1107/S2052520624002683
_journal_volume                  80
_journal_year                    2024
_chemical_formula_sum            'Ge24 N24 O24 Sn6'
_chemical_formula_weight         3174.6
_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           trigonal
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_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                   5.846(1)
_cell_length_b                   5.846(1)
_cell_length_c                   28.23(5)
_cell_measurement_reflns_used    none
_cell_measurement_temperature    ?
_cell_measurement_theta_max      none
_cell_measurement_theta_min      none
_cell_volume                     835.5(15)
_diffrn_ambient_temperature      293
_diffrn_detector                 'gatan ultrascan 4000'
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.91
_diffrn_measurement_device       'transmission electron microscope'
_diffrn_measurement_device_type  'Tecnai F30 ST'
_diffrn_measurement_method       'ADT with precession'
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0197
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            9657
_diffrn_reflns_theta_full        0.74
_diffrn_reflns_theta_max         0.82
_diffrn_reflns_theta_min         0.06
_exptl_absorpt_coefficient_mu    0
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    6.3092
_exptl_crystal_F_000             342.882
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    5.2215
_refine_ls_goodness_of_fit_ref   5.0091
_refine_ls_number_constraints    0
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1734
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.1172
_refine_ls_shift/su_max          0.0458
_refine_ls_shift/su_mean         0.0040
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo)+(0.01P)^2^+0.0000P] where P=(Fo+2Fc)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1387
_reflns_number_gt                1577
_reflns_number_total             1734
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            je5053.cif
_cod_data_source_block           Cr3_HH266
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_cell_measurement_temperature' value 'none' was changed to
'?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        835.5244
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               2312500
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 y,x,-z
5 x-y,-y,-z
6 -x,-x+y,-z
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 -y,-x,z
11 -x+y,y,z
12 x,x-y,z
13 x+2/3,y+1/3,z+1/3
14 -y+2/3,x-y+1/3,z+1/3
15 -x+y+2/3,-x+1/3,z+1/3
16 y+2/3,x+1/3,-z+1/3
17 x-y+2/3,-y+1/3,-z+1/3
18 -x+2/3,-x+y+1/3,-z+1/3
19 -x+2/3,-y+1/3,-z+1/3
20 y+2/3,-x+y+1/3,-z+1/3
21 x-y+2/3,x+1/3,-z+1/3
22 -y+2/3,-x+1/3,z+1/3
23 -x+y+2/3,y+1/3,z+1/3
24 x+2/3,x-y+1/3,z+1/3
25 x+1/3,y+2/3,z+2/3
26 -y+1/3,x-y+2/3,z+2/3
27 -x+y+1/3,-x+2/3,z+2/3
28 y+1/3,x+2/3,-z+2/3
29 x-y+1/3,-y+2/3,-z+2/3
30 -x+1/3,-x+y+2/3,-z+2/3
31 -x+1/3,-y+2/3,-z+2/3
32 y+1/3,-x+y+2/3,-z+2/3
33 x-y+1/3,x+2/3,-z+2/3
34 -y+1/3,-x+2/3,z+2/3
35 -x+y+1/3,y+2/3,z+2/3
36 x+1/3,x-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_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn -0.333333 0.333333 0.76041(9) Uiso -0.0006(7) 6 1 d . . .
Ge1 Ge 0.333333 0.666667 0.72862(13) Uiso 0.0034(9) 6 1 d . . .
Ge2 Ge -0.166667 0.666667 0.666667 Uiso -0.0013(7) 9 1 d . . .
Ge3 Ge 0.166667 0.333333 0.833333 Uiso -0.0036(7) 9 1 d . . .
N2 N -0.0207(14) 0.4897(7) 0.7092(2) Uiso -0.0002(15) 18 1 d . . .
O2 O -0.1573(7) 0.1573(7) 0.7956(2) Uiso 0.0059(15) 18 1 d . . .
O1 O 0 1 0.7003(3) Uiso -0.002(2) 6 1 d . . .
N1 N 0.333333 0.666667 0.7963(3) Uiso -0.0189(16) 6 1 d . . .
loop_
_atom_type_symbol
_atom_type_scat_source
Ge International_Tables_Vol_C
N International_Tables_Vol_C
O International_Tables_Vol_C
Sn International_Tables_Vol_C
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?
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
N2 Sn1 N2 . . 2_565 79.5(2) ?
N2 Sn1 N2 . . 3_455 79.5(2) ?
N2 Sn1 O2 . . . 90.3(2) ?
N2 Sn1 O2 . . 2_565 90.35(18) ?
N2 Sn1 O2 . . 3_455 166.8(3) ?
N2 Sn1 N2 2_565 . 3_455 79.5(3) ?
N2 Sn1 O2 2_565 . . 166.8(3) ?
N2 Sn1 O2 2_565 . 2_565 90.3(3) ?
N2 Sn1 O2 2_565 . 3_455 90.3(2) ?
N2 Sn1 O2 3_455 . . 90.3(3) ?
N2 Sn1 O2 3_455 . 2_565 166.8(3) ?
N2 Sn1 O2 3_455 . 3_455 90.3(2) ?
O2 Sn1 O2 . . 2_565 98.3(2) ?
O2 Sn1 O2 . . 3_455 98.3(2) ?
O2 Sn1 O2 2_565 . 3_455 98.3(2) ?
N2 Ge1 N2 . . 2_665 111.8(3) ?
N2 Ge1 N2 . . 3_565 111.8(3) ?
N2 Ge1 N1 . . . 107.0(2) ?
N2 Ge1 N2 2_665 . 3_565 111.8(4) ?
N2 Ge1 N1 2_665 . . 107.0(2) ?
N2 Ge1 N1 3_565 . . 107.0(2) ?
N2 Ge2 N2 . . 2_565 84.9(3) ?
N2 Ge2 N2 . . 17_566 95.1(3) ?
N2 Ge2 N2 . . 18_456 180 ?
N2 Ge2 O1 . . . 95.5(2) ?
N2 Ge2 O1 . . 16_356 84.5(2) ?
N2 Ge2 N2 2_565 . 17_566 180 ?
N2 Ge2 N2 2_565 . 18_456 95.1(3) ?
N2 Ge2 O1 2_565 . . 95.5(3) ?
N2 Ge2 O1 2_565 . 16_356 84.5(3) ?
N2 Ge2 N2 17_566 . 18_456 84.9(3) ?
N2 Ge2 O1 17_566 . . 84.5(2) ?
N2 Ge2 O1 17_566 . 16_356 95.5(2) ?
N2 Ge2 O1 18_456 . . 84.5(3) ?
N2 Ge2 O1 18_456 . 16_356 95.5(3) ?
O1 Ge2 O1 . . 16_356 180 ?
O2 Ge3 O2 . . 3_555 89.6(2) ?
O2 Ge3 O2 . . 28_556 180 ?
O2 Ge3 O2 . . 29_556 90.4(2) ?
O2 Ge3 N1 . . . 95.8(2) ?
O2 Ge3 N1 . . 28_446 84.2(2) ?
O2 Ge3 O2 3_555 . 28_556 90.4(2) ?
O2 Ge3 O2 3_555 . 29_556 180 ?
O2 Ge3 N1 3_555 . . 95.80(19) ?
O2 Ge3 N1 3_555 . 28_446 84.21(19) ?
O2 Ge3 O2 28_556 . 29_556 89.6(2) ?
O2 Ge3 N1 28_556 . . 84.2(2) ?
O2 Ge3 N1 28_556 . 28_446 95.8(2) ?
O2 Ge3 N1 29_556 . . 84.21(19) ?
O2 Ge3 N1 29_556 . 28_446 95.79(19) ?
N1 Ge3 N1 . . 28_446 180 ?
Sn1 N2 Ge1 . . . 120.6(3) ?
Sn1 N2 Ge2 . . . 97.5(3) ?
Sn1 N2 Ge2 . . 3_455 97.47(18) ?
Ge1 N2 Ge2 . . . 121.4(2) ?
Ge1 N2 Ge2 . . 3_455 121.4(4) ?
Ge2 N2 Ge2 . . 3_455 92.0(3) ?
Sn1 O2 Ge3 . . . 126.80(19) ?
Sn1 O2 Ge3 . . 2_555 126.80(19) ?
Ge3 O2 Ge3 . . 2_555 96.7(3) ?
Ge2 O1 Ge2 . . 2_675 98.1(3) ?
Ge2 O1 Ge2 . . 3_465 98.1(3) ?
Ge2 O1 Ge2 2_675 . 3_465 98.1(3) ?
Ge1 N1 Ge3 . . . 121.78(19) ?
Ge1 N1 Ge3 . . 2_665 121.78(19) ?
Ge1 N1 Ge3 . . 3_565 121.78(19) ?
Ge3 N1 Ge3 . . 2_665 94.8(3) ?
Ge3 N1 Ge3 . . 3_565 94.8(3) ?
Ge3 N1 Ge3 2_665 . 3_565 94.8(3) ?
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
Sn1 N2 . . 2.144(7) ?
Sn1 N2 . 2_565 2.144(8) ?
Sn1 N2 . 3_455 2.144(7) ?
Sn1 O2 . . 2.042(6) ?
Sn1 O2 . 2_565 2.042(6) ?
Sn1 O2 . 3_455 2.042(6) ?
Ge1 N2 . . 1.874(7) ?
Ge1 N2 . 2_665 1.874(8) ?
Ge1 N2 . 3_565 1.874(7) ?
Ge1 N1 . . 1.911(9) ?
Ge2 N2 . . 2.031(7) ?
Ge2 N2 . 2_565 2.031(5) ?
Ge2 N2 . 17_566 2.031(7) ?
Ge2 N2 . 18_456 2.031(9) ?
Ge2 O1 . . 1.936(5) ?
Ge2 O1 . 16_356 1.936(5) ?
Ge3 O2 . . 1.957(5) ?
Ge3 O2 . 3_555 1.957(6) ?
Ge3 O2 . 28_556 1.957(5) ?
Ge3 O2 . 29_556 1.957(6) ?
Ge3 N1 . . 1.985(4) ?
Ge3 N1 . 28_446 1.985(4) ?
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_intensity_calc
_refln_intensity_meas
_refln_intensity_sigma
_refln_scale_group_code
_refln_observed_status
-6 3 -15 265.45 439.00 174.90 1 <
-4 8 -3 746.35 91.20 150.50 1 <
-3 3 -6 20050.00 25380.20 675.20 1 o
-3 7 -1 903.77 249.70 175.80 1 <
-2 2 -4 37910.00 38337.30 829.90 1 o
-2 6 1 380.16 367.10 181.10 1 <
-1 1 -2 16217.00 16706.50 696.50 1 o
-1 5 3 575.78 458.10 197.50 1 <
1 -1 2 15390.00 13129.20 660.70 1 o
2 -5 1 1228.60 734.30 195.30 1 o
3 -6 3 743.91 301.90 163.10 1 <
3 1 11 4247.30 2184.40 254.80 1 o
4 -7 5 557.98 288.50 153.80 1 <
4 0 13 2864.80 2117.40 239.30 1 o
5 -1 15 790.49 407.50 181.60 1 <
-5 8 -7 698.19 202.80 147.70 2 <
-4 7 -5 224.53 412.40 175.20 2 <
-3 6 -3 280.53 149.90 188.40 2 <
-2 -4 -10 7070.70 9845.50 431.90 2 o
-2 5 -1 611.18 661.30 219.10 2 o
-1 -5 -8 5215.70 7350.50 389.10 2 o
0 -6 -6 3108.80 1694.20 216.00 2 o
0 -3 -3 1458.90 1606.70 264.80 2 o
3 -8 2 203.91 205.00 142.10 2 <
3 1 11 3947.00 2210.60 265.50 2 o
4 -6 7 8183.70 8355.20 389.60 2 o
4 0 13 3903.40 1941.50 234.50 2 o
5 -4 12 684.38 209.60 173.90 2 <
-6 2 -17 2476.80 2859.90 256.10 3 o
-6 5 -14 793.28 32.50 194.50 3 <
-5 4 -12 311.49 209.60 195.90 3 <
-3 -3 -12 370.09 310.90 186.90 3 <
-2 -4 -10 5930.10 5123.20 342.40 3 o
-1 -2 -5 1797.00 1598.30 276.30 3 o
0 3 3 692.43 1229.10 246.90 3 o
1 -6 -2 923.60 841.00 192.20 3 o
2 -7 0 1790.00 1473.70 207.20 3 o
3 -5 5 1594.80 2089.70 241.50 3 o
4 -8 6 547.35 891.70 187.30 3 o
4 0 13 2202.20 2341.30 251.60 3 o
-6 2 -17 2900.40 2528.90 270.20 4 o
-5 4 -12 604.80 452.60 196.20 4 <
-4 -2 -14 21083.00 22984.10 651.80 4 o
-4 3 -10 9015.00 6763.00 384.10 4 o
-4 6 -7 10200.00 5174.60 332.10 4 o
-3 5 -5 1503.10 2229.50 263.30 4 o
0 -5 -4 2123.90 1251.60 206.80 4 o
1 2 5 1808.20 2081.90 265.50 4 o
2 -4 3 2273.90 731.70 218.20 4 o
3 -7 4 2364.80 1096.90 193.00 4 o
3 -2 8 48221.00 66621.90 1041.80 4 o
4 0 13 2974.30 2393.30 250.80 4 o
-6 2 -17 2194.70 2067.20 251.00 5 o
-6 7 -13 630.40 413.70 164.70 5 <
-5 1 -15 1200.30 1168.00 204.70 5 o
-5 6 -11 2072.70 939.60 188.90 5 o
-4 -2 -14 23921.00 25027.40 664.40 5 o
-4 8 -6 2437.50 625.50 173.50 5 o
-3 2 -8 47040.00 64874.40 1027.20 5 o
-2 -1 -7 6918.20 4797.40 358.20 5 o
-1 -4 -6 12843.00 15096.40 539.70 5 o
-1 6 2 847.02 537.00 187.20 5 <
1 -3 1 1982.40 1687.60 274.50 5 o
2 -6 2 8766.50 8649.00 392.30 5 o
4 -7 8 11085.00 7456.00 370.60 5 o
4 0 13 2282.10 3045.70 264.80 5 o
5 -3 14 9189.90 5881.40 342.90 5 o
-6 4 -16 10733.00 10499.90 478.80 6 o
-5 1 -15 463.66 96.00 187.30 6 <
-5 8 -10 2339.80 1501.20 230.90 6 o
-4 5 -9 362.11 146.50 190.20 6 <
-2 -1 -7 2643.50 4735.00 341.40 6 o
-2 6 -2 10948.00 11573.40 475.60 6 o
-1 3 -1 1559.40 2127.10 301.10 6 o
0 5 4 6129.20 1171.50 214.80 6 o
1 -5 0 10601.00 9678.80 417.50 6 o
3 -8 5 307.95 -92.80 143.70 6 <
3 -6 6 5202.40 7201.10 361.90 6 o
3 -4 7 1910.80 962.60 224.70 6 o
3 3 12 2330.60 4548.50 306.70 6 o
-5 -1 -16 5245.80 1453.70 238.90 7 o
-5 3 -14 3215.20 3983.90 321.00 7 o
-5 5 -13 1439.90 500.10 195.20 7 <
-3 6 -6 8583.10 9641.20 417.60 7 o
-2 -3 -8 20262.00 14520.50 514.60 7 o
-2 -1 -7 6522.50 3416.00 314.70 7 o
-1 5 0 7541.60 8849.20 404.40 7 o
0 -6 -3 246.07 862.50 172.40 7 o
0 -4 -2 23876.00 28322.00 677.50 7 o
1 4 6 12034.00 11574.40 465.90 7 o
2 -7 3 301.67 588.80 163.40 7 o
2 -5 4 6252.20 6440.10 356.00 7 o
2 -1 6 67922.00 93431.90 1217.10 7 o
3 3 12 1149.50 517.00 189.90 7 <
4 -6 10 8760.20 5274.20 310.20 7 o
4 -4 11 4895.00 5590.30 339.90 7 o
4 -2 12 4763.50 3813.10 298.80 7 o
-5 7 -12 1087.70 1104.60 211.70 8 o
-2 -1 -7 4858.30 3335.70 317.80 8 o
-2 1 -6 68369.00 80353.30 1132.90 8 o
-2 3 -5 2153.70 3248.20 306.00 8 o
0 -2 -1 6441.40 4418.60 372.30 8 o
0 2 1 6421.70 4203.20 366.30 8 o
3 -7 7 1463.70 821.20 180.40 8 o
5 0 17 2866.10 992.80 194.60 8 o
-6 3 -18 1944.40 1091.50 202.90 9 o
-6 5 -17 2675.20 2476.00 246.20 9 o
-5 -1 -16 1956.60 504.90 180.70 9 <
-4 2 -12 2764.10 3428.50 300.40 9 o
1 -4 2 5669.90 5782.50 344.50 9 o
2 1 7 5722.50 5329.60 344.50 9 o
2 3 8 16277.00 17739.90 550.80 9 o
5 -2 16 2487.80 2897.60 252.30 9 o
5 0 17 2148.30 1561.50 199.70 9 o
-6 3 -18 1843.00 1029.50 193.40 10 o
-5 -1 -16 1411.40 1342.00 213.90 10 o
-5 6 -14 2332.50 3030.30 265.20 10 o
-5 8 -13 844.88 534.90 174.70 10 o
-3 -2 -10 4076.40 2652.00 293.00 10 o
-3 5 -8 11111.00 12560.20 492.10 10 o
-3 7 -7 1476.10 225.20 172.80 10 <
-1 -3 -4 7848.30 7336.80 393.50 10 o
-1 6 -1 613.07 321.70 171.70 10 <
0 -5 -1 1580.30 1286.50 198.70 10 o
2 -6 5 1936.90 1552.80 209.50 10 o
2 1 7 5772.40 4697.50 328.10 10 o
3 -8 8 3608.20 2333.10 233.70 10 o
3 -3 9 1577.60 2014.30 256.20 10 o
4 -5 12 349.45 -4.20 163.90 10 <
4 2 14 23605.00 28678.10 673.80 10 o
5 -2 16 3752.00 3766.80 271.50 10 o
5 0 17 2312.20 1636.40 207.70 10 o
-6 1 -19 1665.00 1115.50 195.20 11 o
-5 -1 -16 764.59 400.00 172.40 11 <
-4 0 -13 2489.00 1757.40 230.10 11 o
-4 5 -12 787.39 806.80 195.90 11 o
-4 7 -11 1523.60 1675.00 225.00 11 o
-3 -2 -10 3265.30 2839.30 283.40 11 o
-3 3 -9 950.19 1647.90 262.80 11 o
-2 -4 -7 7061.80 3882.20 319.10 11 o
-2 6 -5 2442.20 1931.80 239.70 11 o
1 -2 3 2298.80 1943.00 347.50 11 o
2 -4 6 7705.50 11916.90 457.20 11 o
2 1 7 5147.10 3070.60 298.70 11 o
3 -6 9 133.62 73.30 151.00 11 <
4 -3 13 1780.10 1495.30 228.40 11 o
4 2 14 19232.00 22570.70 599.50 11 o
5 0 17 1613.20 1277.60 200.90 11 o
-6 4 -19 185.39 160.00 160.70 12 <
-5 -1 -16 550.18 702.70 186.60 12 o
-5 2 -16 2669.10 2582.20 266.00 12 o
-5 7 -15 225.71 -172.80 148.60 12 <
-4 -3 -13 848.53 298.30 166.40 12 <
-4 0 -13 2972.50 2755.70 277.50 12 o
-3 -2 -10 3843.50 3906.50 309.70 12 o
-3 6 -9 254.26 47.50 168.40 12 <
-2 4 -6 8535.20 7718.50 399.50 12 o
-1 2 -3 2926.30 1840.80 346.00 12 o
0 -6 0 24828.00 24636.60 614.50 12 o
0 5 1 118.10 342.40 187.40 12 <
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loop_
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1 913.727
2 906.419
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