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.
Gollé-Leidreiter, Philipp; Bhat, Shrikant; Wiehl, Leonore; Wen, Qingbo; Kroll, Peter; Ishikawa, Ryo; Etter, Martin; Farla, Robert; Ikuhara, Yuichi; Riedel, Ralf; Kolb, Ute; Acta crystallographica Section B, Structural science, crystal engineering and materials 80 (2024) –; doi:10.1107/S2052520624002683

data_2312500
_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
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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