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#$Date: 2024-05-11 04:46:09 +0300 (Sat, 11 May 2024) $
#$Revision: 291814 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/24/2312498.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_2312498
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
 SnGe₄N₄O₄, 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            'Ge4 N4 O4 Sn'
_chemical_formula_weight         529.1
_space_group_IT_number           186
_space_group_name_Hall           'P 6c -2c'
_space_group_name_H-M_alt        'P 63 m c'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.876(3)
_cell_length_b                   5.876(3)
_cell_length_c                   9.418(5)
_cell_measurement_temperature    293
_cell_volume                     281.6(3)
_diffrn_ambient_temperature      293
_diffrn_detector                 'gatan ultrascan 4000'
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.87
_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     0.0351
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18262
_diffrn_reflns_theta_full        0.98
_diffrn_reflns_theta_max         1.13
_diffrn_reflns_theta_min         0.11
_exptl_absorpt_coefficient_mu    0
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    6.2396
_exptl_crystal_F_000             114.294
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.40
_refine_ls_abs_structure_details '  346 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.5927
_refine_ls_goodness_of_fit_ref   3.3713
_refine_ls_number_constraints    1
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2989
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0942
_refine_ls_shift/su_max          0.0314
_refine_ls_shift/su_mean         0.0033
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'calc w=1/[σ²(Fo)+(0.01P)²+0.0000P] where P=(Fo+2Fc)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                2576
_reflns_number_total             2989
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            je5053.cif
_cod_data_source_block           Cr1_HH228
_cod_original_cell_volume        281.6(2)
_cod_original_formula_sum        'Ge4 N4 O4 Sn1'
_cod_database_code               2312498
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 -x,-y,z+1/2
5 y,-x+y,z+1/2
6 x-y,x,z+1/2
7 -y,-x,z
8 -x+y,y,z
9 x,x-y,z
10 y,x,z+1/2
11 x-y,-y,z+1/2
12 -x,-x+y,z+1/2
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 0.666667 -0.0334(3) Uani 0.0070(4) 2 1 d . . .
Ge1 Ge 0.333333 0.666667 -0.4387(3) Uani 0.0052(6) 2 1 d . . .
Ge2 Ge -0.16655(18) 0.16655(18) -0.2537(3) Uani 0.0052(4) 6 1 d . . .
N1 N 0.333333 0.666667 0.3579(6) Uani 0.007(2) 2 1 d . . .
N2 N -0.4900(5) 0.4900(5) -0.3781(5) Uani 0.0053(15) 6 1 d . . .
O1 O 0 0 -0.3535(7) Uani 0.0030(17) 2 1 d . . .
O2 O 0.1569(6) -0.1569(6) -0.1427(4) Uani 0.0105(18) 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 4_565 . 5_555 79.34(17) ?
N2 Sn1 N2 4_565 . 6_665 79.34(17) ?
N2 Sn1 O2 4_565 . 1_565 167.30(19) ?
N2 Sn1 O2 4_565 . 2_555 90.93(15) ?
N2 Sn1 O2 4_565 . 3_665 90.93(15) ?
N2 Sn1 N2 5_555 . 6_665 79.34(14) ?
N2 Sn1 O2 5_555 . 1_565 90.93(16) ?
N2 Sn1 O2 5_555 . 2_555 167.30(19) ?
N2 Sn1 O2 5_555 . 3_665 90.93(13) ?
N2 Sn1 O2 6_665 . 1_565 90.93(16) ?
N2 Sn1 O2 6_665 . 2_555 90.93(13) ?
N2 Sn1 O2 6_665 . 3_665 167.30(19) ?
O2 Sn1 O2 1_565 . 2_555 97.42(17) ?
O2 Sn1 O2 1_565 . 3_665 97.42(17) ?
O2 Sn1 O2 2_555 . 3_665 97.42(15) ?
N1 Ge1 N2 1_554 . 1_655 107.61(16) ?
N1 Ge1 N2 1_554 . 2_675 107.61(16) ?
N1 Ge1 N2 1_554 . 3_455 107.61(16) ?
N2 Ge1 N2 1_655 . 2_675 111.27(17) ?
N2 Ge1 N2 1_655 . 3_455 111.27(17) ?
N2 Ge1 N2 2_675 . 3_455 111.27(17) ?
N1 Ge2 N2 4_564 . 2_565 85.79(18) ?
N1 Ge2 N2 4_564 . 3_455 85.79(18) ?
N1 Ge2 O1 4_564 . . 177.2(2) ?
N1 Ge2 O2 4_564 . 2_555 96.23(19) ?
N1 Ge2 O2 4_564 . 3_555 96.23(19) ?
N2 Ge2 N2 2_565 . 3_455 86.14(18) ?
N2 Ge2 O1 2_565 . . 96.22(19) ?
N2 Ge2 O2 2_565 . 2_555 177.0(2) ?
N2 Ge2 O2 2_565 . 3_555 91.79(17) ?
N2 Ge2 O1 3_455 . . 96.22(19) ?
N2 Ge2 O2 3_455 . 2_555 91.79(17) ?
N2 Ge2 O2 3_455 . 3_555 177.0(2) ?
O1 Ge2 O2 . . 2_555 81.84(18) ?
O1 Ge2 O2 . . 3_555 81.84(18) ?
O2 Ge2 O2 2_555 . 3_555 90.20(19) ?
Ge1 N1 Ge2 1_556 . 4_565 121.77(16) ?
Ge1 N1 Ge2 1_556 . 5_555 121.77(16) ?
Ge1 N1 Ge2 1_556 . 6_665 121.77(16) ?
Ge2 N1 Ge2 4_565 . 5_555 94.8(2) ?
Ge2 N1 Ge2 4_565 . 6_665 94.8(2) ?
Ge2 N1 Ge2 5_555 . 6_665 94.8(2) ?
Sn1 N2 Ge1 4_564 . 1_455 119.9(2) ?
Sn1 N2 Ge2 4_564 . 2_565 96.87(15) ?
Sn1 N2 Ge2 4_564 . 3_455 96.87(15) ?
Ge1 N2 Ge2 1_455 . 2_565 121.79(17) ?
Ge1 N2 Ge2 1_455 . 3_455 121.79(17) ?
Ge2 N2 Ge2 2_565 . 3_455 93.24(19) ?
Ge2 O1 Ge2 . . 2_555 98.5(2) ?
Ge2 O1 Ge2 . . 3_555 98.5(2) ?
Ge2 O1 Ge2 2_555 . 3_555 98.5(2) ?
Sn1 O2 Ge2 1_545 . 2_555 126.82(16) ?
Sn1 O2 Ge2 1_545 . 3_555 126.82(16) ?
Ge2 O2 Ge2 2_555 . 3_555 97.54(19) ?
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 . 4_565 2.164(4) ?
Sn1 N2 . 5_555 2.164(4) ?
Sn1 N2 . 6_665 2.164(4) ?
Sn1 O2 . 1_565 2.070(4) ?
Sn1 O2 . 2_555 2.070(4) ?
Sn1 O2 . 3_665 2.070(4) ?
Ge1 N1 . 1_554 1.915(7) ?
Ge1 N2 . 1_655 1.886(4) ?
Ge1 N2 . 2_675 1.886(4) ?
Ge1 N2 . 3_455 1.886(4) ?
Ge2 N1 . 4_564 1.997(4) ?
Ge2 N2 . 2_565 2.023(4) ?
Ge2 N2 . 3_455 2.023(4) ?
Ge2 O1 . . 1.938(3) ?
Ge2 O2 . 2_555 1.952(4) ?
Ge2 O2 . 3_555 1.952(4) ?
