#------------------------------------------------------------------------------
#$Date: 2023-09-20 04:48:56 +0300 (Wed, 20 Sep 2023) $
#$Revision: 286429 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/28/2022864.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_2022864
loop_
_publ_author_name
'Jurzick, Pascal L.'
'Krach, Georg'
'Br\"uning, Lukas'
'Schnick, Wolfgang'
'Bykov, Maxim'
_publ_section_title
;
Synthesis and crystal structure of silicon pernitride SiN2 at
140 GPa
;
_journal_coeditor_code WM5694
_journal_issue 10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989023008058
_journal_volume 79
_journal_year 2023
_chemical_formula_iupac 'Si N2'
_chemical_formula_moiety 'N2 Si'
_chemical_formula_sum 'N2 Si'
_chemical_formula_weight 56.11
_chemical_name_systematic 'Silicon pernitride'
_space_group_crystal_system cubic
_space_group_IT_number 205
_space_group_name_Hall '-P 2ac 2ab 3'
_space_group_name_H-M_alt 'P a -3'
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.1205(5)
_cell_length_b 4.1205(5)
_cell_length_c 4.1205(5)
_cell_measurement_reflns_used 79
_cell_measurement_temperature 293
_cell_measurement_theta_max 16.4030
_cell_measurement_theta_min 3.4280
_cell_volume 69.960(15)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
VESTA (Momma & Izumi, 2011)
;
_computing_publication_material
;
Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 293
_diffrn_detector_area_resol_mean 5.0
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.732
_diffrn_measurement_device 'abstract diffractometer'
_diffrn_measurement_device_type 'customized \w-circle diffractometer'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator synchrotron
_diffrn_radiation_probe x-ray
_diffrn_radiation_type synchrotron
_diffrn_radiation_wavelength 0.28457
_diffrn_reflns_av_R_equivalents 0.0490
_diffrn_reflns_av_unetI/netI 0.0531
_diffrn_reflns_limit_h_max 4
_diffrn_reflns_limit_h_min -4
_diffrn_reflns_limit_k_max 8
_diffrn_reflns_limit_k_min -7
_diffrn_reflns_limit_l_max 7
_diffrn_reflns_limit_l_min -8
_diffrn_reflns_number 269
_diffrn_reflns_theta_full 9.831
_diffrn_reflns_theta_max 18.450
_diffrn_reflns_theta_min 3.429
_diffrn_source synchrotron
_exptl_absorpt_coefficient_mu 0.214
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.74987
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 5.327
_exptl_crystal_description irregular
_exptl_crystal_F_000 112
_exptl_crystal_size_max 0.001
_exptl_crystal_size_mid 0.001
_exptl_crystal_size_min 0.001
_refine_diff_density_max 1.079
_refine_diff_density_min -1.146
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.072
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 6
_refine_ls_number_reflns 101
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.072
_refine_ls_R_factor_all 0.1285
_refine_ls_R_factor_gt 0.0706
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1090P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1601
_refine_ls_wR_factor_ref 0.1907
_reflns_number_gt 60
_reflns_number_total 101
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5694sup1.cif
_cod_data_source_block I
_cod_original_cell_volume 69.96(3)
_cod_database_code 2022864
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 1.000
_shelx_estimated_absorpt_t_max 1.000
_shelx_hkl_file
;
0 0 -1 4.18 4.79
0 1 -1 0.37 6.14
0 -1 1 -1.65 6.68
-1 -1 1 1871.53 17.13
1 1 -1 1871.34 16.37
0 0 2 9927.42 37.67
0 0 -2 9999.00 34.70
0 1 2 2.71 12.53
0 -1 2 -7.23 14.25
0 1 -2 3.10 13.93
0 -1 -2 4.83 9.95
-1 0 2 1522.70 20.57
1 0 -2 1539.43 19.23
0 -2 1 1552.51 16.14
-1 1 2 889.51 17.80
1 2 -1 964.93 14.76
1 -1 -2 875.60 16.84
-1 -2 1 975.11 16.34
-1 -1 2 945.79 22.06
0 -2 2 4809.14 32.19
0 2 -2 4782.63 33.42
-1 -2 2 104.06 20.90
1 2 -2 82.25 16.47
-1 2 2 106.23 14.61
1 -2 -2 103.51 14.24
-2 -1 2 83.70 16.69
-2 -2 2 4107.14 37.49
2 2 -2 4121.01 35.99
0 0 -3 8.67 18.58
0 3 0 -4.43 7.42
0 0 3 9.26 21.79
0 -1 -3 8.04 18.15
0 -1 3 13.03 23.68
-1 -3 0 10.47 10.89
0 -2 3 1027.12 30.04
0 2 -3 1012.83 28.52
1 0 -3 17.79 19.63
-1 0 3 28.23 24.70
0 3 -1 7.64 15.25
-1 -3 1 5578.61 32.25
-1 -1 3 5618.96 51.83
-1 1 3 5384.80 41.40
1 3 -1 5520.31 27.79
1 -1 -3 5406.48 41.52
-1 -2 3 21.94 24.12
-1 2 3 19.93 18.29
1 -2 -3 3.62 18.73
1 2 -3 1.55 22.23
0 -3 2 23.56 20.21
0 3 -2 -7.01 23.57
2 0 -3 5.67 22.06
0 -3 -2 -7.19 11.86
-2 0 3 4.86 28.63
-2 1 3 727.04 32.08
-2 -1 3 730.85 29.22
-1 3 2 796.63 16.19
1 3 -2 869.76 22.76
-1 -3 2 841.40 28.00
2 -1 -3 671.55 30.35
2 3 -2 128.65 23.38
2 2 -3 89.74 23.21
-2 -3 2 113.49 28.66
-2 2 3 78.79 24.61
-2 -2 3 69.18 28.35
0 3 -3 -20.60 29.98
-1 -3 3 1865.80 33.75
-1 3 3 2028.37 23.67
2 3 -3 54.97 23.72
-2 -3 3 35.96 32.59
-2 3 3 72.67 19.70
-3 -3 3 1675.35 38.02
0 4 0 690.48 10.09
0 0 -4 595.36 29.74
0 1 -4 -25.97 27.25
0 -1 -4 -1.21 25.37
0 -2 -4 1259.26 28.67
0 2 -4 1190.03 34.32
0 -3 -4 8.51 25.47
0 3 -4 -2.49 36.47
-1 0 4 180.98 27.67
1 0 -4 128.90 30.60
0 4 -1 148.53 17.37
-1 1 4 79.40 26.49
1 -1 -4 102.43 28.76
1 1 -4 138.06 29.05
1 -2 -4 -11.35 28.86
1 2 -4 5.26 32.38
-1 -2 4 72.79 27.71
-1 2 4 21.98 22.46
-2 -4 1 3.18 19.49
1 -3 -4 136.99 24.13
1 3 -4 144.53 33.51
-1 3 4 124.55 24.65
-1 -3 4 121.14 32.70
2 0 -4 1606.67 35.64
-2 0 4 1618.71 40.54
2 1 -4 150.71 30.25
-2 1 4 121.04 31.70
2 -1 -4 142.49 26.82
-1 4 2 129.56 11.24
-1 -4 2 129.74 23.38
-2 2 4 1539.09 36.08
2 -2 -4 1543.85 32.51
2 3 -4 280.64 31.51
2 -3 -4 362.05 31.68
-2 -3 4 318.84 40.79
-3 0 4 271.67 38.98
3 0 -4 240.68 36.22
0 -4 -3 312.66 17.85
-1 4 3 23.14 15.53
-1 -4 3 18.16 23.92
1 4 -3 -7.57 29.57
3 1 -4 57.46 35.88
-3 1 4 12.47 34.05
-2 -4 3 8.31 33.16
-3 2 4 21.07 32.62
2 4 -3 73.47 25.55
3 2 -4 68.28 36.75
-2 4 3 59.30 20.60
-3 -2 4 65.52 41.32
3 3 -4 -15.84 36.78
-3 -3 4 60.13 39.21
-3 -4 3 19.89 31.57
0 -4 -4 1864.21 29.30
1 -4 -4 8.82 20.49
-1 4 4 55.53 23.99
1 4 -4 95.65 31.52
-1 -4 4 33.71 34.84
2 4 -4 1320.24 36.14
-2 4 4 1406.48 32.60
-3 -4 4 148.49 44.75
3 4 -4 148.07 37.51
-3 4 4 72.24 23.77
-1 -5 0 -2.07 17.13
0 -2 -5 41.93 34.52
0 -4 -5 28.83 28.29
1 0 -5 61.02 33.19
-1 0 5 0.41 33.39
0 5 -1 23.59 18.39
1 -1 -5 3024.31 48.89
-1 -1 5 2952.84 48.51
-1 1 5 2989.73 46.67
1 1 -5 2986.18 49.21
-1 -5 1 3127.09 27.57
1 -2 -5 271.06 31.16
1 2 -5 161.10 36.66
-1 -2 5 120.95 39.07
-2 -5 1 217.39 26.91
1 -3 -5 670.58 31.28
-1 3 5 560.47 31.29
-1 -3 5 574.93 39.42
1 3 -5 593.95 44.14
-1 -4 5 51.39 40.49
1 4 -5 128.01 38.63
1 -4 -5 36.98 26.33
0 5 -2 57.22 23.87
2 0 -5 25.11 33.49
-2 0 5 -31.86 41.59
2 1 -5 14.80 34.36
-1 -5 2 29.90 23.14
2 -1 -5 -2.83 33.32
-2 -1 5 -13.84 35.99
-2 1 5 8.56 40.16
-2 -5 2 29.19 29.52
2 2 -5 -9.60 35.65
-2 -2 5 5.66 37.89
-2 2 5 -14.52 30.21
2 -2 -5 38.76 30.94
2 -3 -5 9.50 29.88
2 3 -5 32.17 35.52
-2 3 5 -19.68 29.96
-2 -3 5 -9.69 41.26
2 4 -5 1.30 39.12
-2 4 5 -12.92 24.19
-2 -4 5 47.15 40.32
-3 0 5 23.25 42.11
3 0 -5 -15.83 36.99
0 -5 -3 -6.34 10.95
-3 -1 5 771.46 47.81
-3 1 5 752.21 43.39
3 2 -5 378.18 37.32
-2 -5 3 423.27 39.12
-2 5 3 355.61 19.00
-3 -2 5 377.67 48.67
-3 2 5 345.66 38.65
3 3 -5 689.48 41.76
-3 -3 5 888.26 52.81
-3 3 5 767.15 38.24
-3 -5 3 911.26 42.40
-3 4 5 98.16 31.67
-3 -4 5 87.20 51.41
0 5 -4 -2.69 36.12
0 -5 -4 4.98 17.39
1 5 -4 -39.19 37.53
2 5 -4 56.23 30.85
-2 5 4 3.08 20.57
-3 5 4 49.62 23.20
3 5 -4 58.36 36.37
0 -5 -5 -31.56 21.82
1 5 -5 25.62 43.30
1 -5 -5 -34.84 22.72
-2 5 5 50.23 27.06
2 5 -5 56.88 38.22
3 5 -5 498.53 43.64
-3 5 5 465.47 33.65
-1 6 0 -1.28 13.66
-1 -6 0 7.30 12.87
-2 -6 0 471.43 23.22
0 -5 -6 -15.79 25.24
1 0 -6 95.99 41.45
-1 0 6 3.68 36.65
0 6 -1 35.96 16.37
1 1 -6 17.11 40.73
-1 1 6 52.26 38.61
-1 -6 1 26.21 18.17
-1 -1 6 10.82 38.54
1 -1 -6 32.23 42.58
-2 -6 1 -7.38 25.02
-1 2 6 -18.79 38.78
-1 -2 6 14.91 43.08
-1 -3 6 49.37 45.65
1 3 -6 97.46 50.24
1 -3 -6 38.66 38.37
1 -4 -6 19.56 29.90
1 4 -6 1.00 49.10
1 5 -6 106.21 41.65
1 -5 -6 18.89 25.77
0 6 -2 434.26 23.09
-2 0 6 326.93 41.38
2 1 -6 69.77 51.31
-1 -6 2 57.95 23.97
2 -1 -6 46.45 36.58
1 6 -2 87.98 20.05
-2 1 6 93.96 38.31
-2 -1 6 120.17 50.52
-2 2 6 419.39 34.35
-2 -2 6 437.83 42.12
-2 -6 2 541.52 29.00
2 -3 -6 164.52 32.97
2 3 -6 116.65 43.58
-2 3 6 185.10 35.34
-2 -3 6 160.14 40.84
-3 -6 2 183.45 31.85
2 4 -6 516.02 47.85
2 -4 -6 497.31 35.62
-2 4 6 426.61 35.45
-2 5 6 33.98 32.03
0 6 -3 52.52 27.62
3 0 -6 41.90 39.73
-3 0 6 118.11 48.25
-1 -6 -3 10.89 10.04
3 -1 -6 -0.64 40.15
-1 -6 3 -29.89 30.10
3 1 -6 12.60 39.48
1 6 -3 0.14 26.19
-3 -1 6 -10.37 50.76
-3 1 6 11.97 47.00
-2 -6 3 17.36 30.61
-3 2 6 -19.73 45.13
2 6 -3 -9.52 29.54
-3 -6 3 -58.83 38.79
3 3 -6 59.08 40.38
-3 3 6 2.56 41.79
-3 4 6 57.14 33.59
-3 5 6 -11.81 28.63
0 6 -4 972.94 38.52
1 6 -4 45.10 31.95
4 1 -6 2.60 49.23
-4 1 6 40.00 44.40
-1 -6 4 31.13 37.20
2 6 -4 396.03 32.31
-2 -6 4 504.28 40.18
-4 2 6 470.81 43.88
-3 -6 4 64.39 49.09
1 6 -5 28.23 37.27
-2 -6 5 68.18 42.91
2 6 -5 31.06 35.27
3 6 -5 -32.63 45.01
-2 -7 0 288.71 22.21
-1 0 7 41.20 47.78
1 0 -7 34.28 48.30
0 7 -1 10.08 15.06
-1 1 7 428.43 49.97
-2 -7 -1 17.31 14.92
1 -2 -7 19.35 39.07
-2 -7 1 -1.93 22.38
1 -3 -7 262.92 44.65
1 -4 -7 -8.09 33.89
0 7 -2 2.67 21.53
2 -1 -7 92.88 44.12
-2 1 7 184.43 47.77
-2 -7 2 43.18 23.68
2 -2 -7 -19.74 42.83
-3 -7 2 36.95 32.22
-2 3 7 2.92 36.73
2 -3 -7 -12.45 35.91
-2 4 7 10.72 38.26
2 -4 -7 11.96 34.06
0 7 -3 16.69 31.75
1 7 -3 203.22 25.84
3 -1 -7 136.20 41.91
3 -2 -7 14.67 42.57
-2 -7 3 7.76 32.63
3 -3 -7 171.93 45.62
-3 3 7 187.67 39.87
-3 -7 3 240.56 35.49
-3 4 7 -14.66 31.92
1 7 -4 8.76 32.24
-2 -7 4 38.47 35.08
2 7 -4 122.53 32.76
-3 -7 4 68.50 38.53
1 7 -5 103.52 37.67
2 7 -5 6.30 35.17
1 -3 -8 14.35 37.42
2 -4 -8 75.05 36.76
1 8 -3 -35.87 26.09
1 8 -4 6.60 29.04
2 8 -4 142.25 34.21
0 0 0 0.00 0.00
_shelx_res_file
;
_shelx_hkl_checksum 28902
_shelx_res_file {26c6c36b-09aa-4389-a52a-17eac477c28c
_shelx_res_checksum 52692
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si Si1 0.5000 0.5000 0.5000 0.0084(5) Uani d 1 . .
N N1 0.5982(5) 0.4018(5) 0.9018(5) 0.0076(6) Uani d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Si1 0.0084(5) 0.0084(5) 0.0084(5) -0.0005(3) -0.0005(3) -0.0005(3)
N1 0.0076(6) 0.0076(6) 0.0076(6) 0.0012(8) 0.0012(8) -0.0012(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N -0.0013 0.0004 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0075 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
_geom_angle
_geom_angle_publ_flag
N1 Si1 N1 . 15_565 86.94(4) ?
N1 Si1 N1 13_666 14_557 93.06(4) ?
N1 Si1 N1 2_664 3_656 93.06(4) ?
N1 Si1 N1 . 13_666 180.0 ?
N1 Si1 N1 15_565 3_656 180.00(14) ?
N1 Si1 N1 15_565 13_666 93.06(4) ?
N1 Si1 N1 15_565 14_557 93.06(4) ?
N1 Si1 N1 . 2_664 93.06(4) ?
N1 Si1 N1 2_664 14_557 180.0 ?
N1 Si1 N1 15_565 2_664 86.94(4) ?
N1 Si1 N1 13_666 3_656 86.94(4) ?
N1 Si1 N1 13_666 2_664 86.94(4) ?
N1 Si1 N1 14_557 3_656 86.94(4) ?
N1 Si1 N1 . 14_557 86.94(4) ?
N1 Si1 N1 . 3_656 93.06(4) ?
Si1 N1 Si1 . 3_646 112.54(10) ?
Si1 N1 Si1 2_665 3_646 112.54(10) ?
Si1 N1 Si1 2_665 . 112.54(10) ?
N1 N1 Si1 13_667 3_646 106.20(12) ?
N1 N1 Si1 13_667 2_665 106.20(12) ?
N1 N1 Si1 13_667 . 106.20(12) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 N1 . 1.7517(11) ?
Si1 N1 3_656 1.7517(11) ?
Si1 N1 2_664 1.7517(11) ?
Si1 N1 15_565 1.7517(11) ?
Si1 N1 13_666 1.7517(11) ?
Si1 N1 14_557 1.7517(11) ?
N1 Si1 3_646 1.7517(11) ?
N1 Si1 2_665 1.7517(11) ?
N1 N1 13_667 1.402(8) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 Si1 N1 Si1 15_565 . . 2_665 94.59(6) ?
N1 Si1 N1 Si1 15_565 . . 3_646 -33.8(3) ?
N1 Si1 N1 Si1 14_557 . . 3_646 59.4(2) ?
N1 Si1 N1 Si1 3_656 . . 3_646 146.2(3) ?
N1 Si1 N1 Si1 2_664 . . 3_646 -120.6(2) ?
N1 Si1 N1 Si1 14_557 . . 2_665 -172.18(11) ?
N1 Si1 N1 Si1 3_656 . . 2_665 -85.41(6) ?
N1 Si1 N1 Si1 2_664 . . 2_665 7.82(11) ?
N1 Si1 N1 N1 15_565 . . 13_667 -149.62(10) ?
N1 Si1 N1 N1 14_557 . . 13_667 -56.39(6) ?
N1 Si1 N1 N1 3_656 . . 13_667 30.38(10) ?
N1 Si1 N1 N1 2_664 . . 13_667 123.61(6) ?
_cod_database_fobs_code 2022864