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_2312498
_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            '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/[\s^2^(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>3\s(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