#------------------------------------------------------------------------------
#$Date: 2021-05-06 10:09:08 +0300 (Thu, 06 May 2021) $
#$Revision: 264984 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/23/2022342.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_2022342
loop_
_publ_author_name
'Unoki, Kohei'
'Yoshiasa, Akira'
'Kitahara, Ginga'
'Nishiayama, Tadao'
'Tokuda, Makoto'
'Sugiyama, Kazumasa'
'Nakatsuka, Akihiko'
_publ_section_title
;
Crystal structure refinements of stoichiometric Ni~3~Se~2~ and NiSe
;
_journal_coeditor_code EP3012
_journal_issue 4
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first 169
_journal_page_last 175
_journal_paper_doi 10.1107/S2053229621002187
_journal_volume 77
_journal_year 2021
_chemical_formula_iupac 'Ni3 Se2'
_chemical_formula_moiety 'Ni3 Se2'
_chemical_formula_sum 'Ni3 Se2'
_chemical_formula_weight 334.05
_chemical_name_systematic
;
Trinickel diselenide
;
_space_group_IT_number 155
_space_group_name_Hall 'R 3 2"'
_space_group_name_H-M_alt 'R 3 2 :H'
_symmetry_cell_setting hexagonal
_symmetry_space_group_name_Hall 'R 3 2"'
_symmetry_space_group_name_H-M 'R 3 2 :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 6.02813(13)
_cell_length_b 6.02813(13)
_cell_length_c 7.24883(16)
_cell_measurement_reflns_used 5172
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 27.1360
_cell_measurement_theta_min 4.7840
_cell_volume 228.120(9)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
VESTA (Momma & Izumi, 2011)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
OLEX2 (Dolomanov et al., 2009) and
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Rigaku SuperNova Single Source diffractometer with a HyPix3000 detector'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0474
_diffrn_reflns_av_sigmaI/netI 0.0090
_diffrn_reflns_limit_h_max 7
_diffrn_reflns_limit_h_min -7
_diffrn_reflns_limit_k_max 7
_diffrn_reflns_limit_k_min -7
_diffrn_reflns_limit_l_max 9
_diffrn_reflns_limit_l_min -9
_diffrn_reflns_number 5554
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.978
_diffrn_reflns_theta_min 4.812
_exptl_absorpt_coefficient_mu 41.991
_exptl_absorpt_correction_T_max 0.135
_exptl_absorpt_correction_T_min 0.056
_exptl_absorpt_correction_type gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2019)
;
_exptl_crystal_colour silver
_exptl_crystal_density_diffrn 7.295
_exptl_crystal_description block
_exptl_crystal_F_000 456
_exptl_crystal_size_max 0.123
_exptl_crystal_size_mid 0.090
_exptl_crystal_size_min 0.077
_refine_diff_density_max 1.148
_refine_diff_density_min -1.588
_refine_ls_abs_structure_details
;
Flack x determined using 42 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack -0.049(19)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.370
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 9
_refine_ls_number_reflns 117
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.370
_refine_ls_R_factor_all 0.0204
_refine_ls_R_factor_gt 0.0204
_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^)+(0.0318P)^2^+1.1728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_ref 0.0517
_reflns_number_gt 117
_reflns_number_total 117
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ep3012sup1.cif
_cod_data_source_block I
_cod_depositor_comments
'Adding full bibliography for 2022342--2022343.cif.'
_cod_original_cell_volume 228.120(11)
_cod_database_code 2022342
_cod_database_fobs_code 2022342
_shelx_hkl_file
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-2 -4 2 50354.2 1728.32 39
-2 6 -2 36484.3 1607.54 12
6 -2 2 46060.4 1908.05 39
6 -2 2 42682.0 1824.89 38
-4 6 2 39424.8 1561.02 23
-4 -2 -2 43393.5 1554.87 37
6 -2 2 43910.1 1684.22 11
-2 -4 5 7793.40 671.463 37
6 -2 5 7404.87 825.567 36
6 -2 5 7459.73 734.819 3
-4 -2 -5 7830.21 584.442 5
6 -4 -5 8241.69 702.044 10
-2 -4 5 8012.10 685.603 19
6 -4 -5 7827.20 666.542 2
-4 -2 -5 7405.25 617.641 8
-4 6 5 7945.93 732.081 15
-2 -4 5 7414.39 647.939 31
6 -2 5 7227.64 727.950 44
-4 6 5 7474.61 684.954 29
-2 6 -5 6742.87 600.579 14
6 -2 5 7470.66 739.108 43
6 -2 5 7238.86 721.583 42
-2 -4 5 6336.26 616.102 27
-2 -4 5 6540.27 662.936 13
6 -2 5 7306.23 795.189 41
-2 6 -5 7809.61 659.448 26
-2 -4 5 7562.01 668.223 40
-2 -4 5 7451.52 673.313 39
-4 -2 -5 6366.77 532.516 25
6 -2 5 7092.76 781.586 39
-2 6 -5 7533.34 631.246 12
6 -2 5 6501.08 769.643 38
6 -2 5 7615.98 712.151 11
-1 -5 -5 11532.9 813.519 22
-5 -1 5 10282.4 727.800 4
-1 -5 -2 44234.2 1902.30 22
6 -1 -2 43783.7 1719.74 11
6 -1 -2 47293.8 1828.46 36
6 -5 2 48076.2 2062.91 20
6 -1 -2 47840.8 1853.61 35
6 -5 2 46400.6 1926.78 3
-5 -1 2 48200.2 1701.11 19
6 -1 -2 45304.0 1834.00 34
6 -1 -2 46415.0 1815.84 18
-5 -1 2 47778.2 1719.35 32
-1 6 2 46622.0 1808.45 16
-1 -5 -2 43610.4 1671.98 8
-5 -1 2 44960.3 1697.52 31
6 -5 2 46084.3 1965.75 30
6 -1 -2 43779.0 1786.91 44
-1 -5 -2 42323.6 1675.37 7
6 -1 -2 40743.2 1693.39 43
-5 -1 2 48480.9 1750.69 27
6 -1 -2 41678.0 1712.02 42
6 -1 -2 50078.4 1890.75 41
-5 -1 2 49669.5 1766.06 40
-5 6 -2 46423.4 1753.14 26
-5 6 -2 43568.7 1783.97 12
-5 -1 2 47774.4 1674.34 24
6 -1 -2 51644.8 1904.69 38
-5 -1 2 47175.5 1726.15 37
6 -1 1 12691.0 835.475 11
-1 -5 1 15471.8 1076.98 22
6 -1 1 16609.4 1068.30 36
6 -1 1 14783.7 1011.03 35
6 -5 -1 16691.1 1077.30 20
6 -5 -1 15176.6 1000.55 10
-1 -5 1 15306.1 854.869 19
-5 -1 -1 12806.5 768.197 5
6 -1 1 14973.5 970.111 18
-5 -1 -1 13458.2 782.089 32
-5 -1 -1 12399.5 764.707 8
-1 6 -1 13701.1 887.545 16
-5 -1 -1 14420.7 809.978 31
6 -5 -1 14204.7 898.458 30
6 -1 1 14255.9 933.558 44
-1 -5 1 13340.4 939.123 7
-1 -5 1 14225.4 853.895 28
6 -1 1 13635.2 904.923 43
-5 -1 -1 13955.9 811.980 27
6 -1 1 13303.6 899.967 42
6 -1 1 16407.9 1037.03 41
-5 -1 -1 15113.4 844.228 40
-1 6 -1 12376.6 845.833 12
6 -1 1 17319.5 1061.09 38
-5 6 1 13499.4 835.150 23
-5 -1 -1 13787.8 800.593 37
6 -1 4 17729.6 1222.25 36
6 -1 4 15792.1 1165.91 35
-5 -1 -4 17420.5 904.190 5
6 -5 -4 15517.3 944.147 20
6 -5 -4 16173.2 1028.70 10
-1 -5 4 15761.6 972.598 19
-5 -1 -4 16218.4 882.359 33
-5 -1 -4 17610.6 919.324 32
-5 -1 -4 14727.1 905.080 8
-5 -1 -4 17142.7 922.390 31
-5 6 4 17018.5 995.360 29
-1 -5 4 15543.9 1115.66 7
6 -1 4 18225.9 1181.49 44
-1 -5 4 15510.7 1026.90 28
-1 6 -4 16651.6 958.927 14
6 -1 4 16522.1 1102.05 43
-5 -1 -4 17191.9 923.096 27
6 -1 4 16669.7 1093.91 42
-1 -5 4 17998.8 1166.95 13
6 -1 4 18204.2 1241.34 41
-1 6 -4 16512.3 990.150 26
-5 -1 -4 17069.6 912.228 25
-1 6 -4 13958.2 877.576 12
6 -1 4 16643.1 1189.22 39
6 -1 4 17723.7 1238.39 38
6 -1 4 16506.6 1067.56 11
-5 -1 -4 16992.1 917.672 37
-6 0 3 485.873 183.232 37
0 -6 -3 393.071 227.223 22
6 0 -3 254.121 193.152 11
6 0 -3 308.600 198.463 36
6 -6 3 555.049 257.697 20
6 0 -3 606.074 255.770 35
6 0 -3 355.853 198.092 2
6 0 -3 749.829 257.678 34
6 -6 3 246.018 209.900 3
6 0 -3 540.866 225.845 18
-6 0 3 326.065 179.632 32
0 6 3 420.445 222.292 16
-6 0 3 334.838 171.748 31
6 -6 3 433.279 233.162 30
6 0 -3 436.353 226.541 44
-6 0 3 467.981 177.518 4
0 -6 -3 489.020 201.201 7
6 0 -3 519.471 234.032 42
-6 0 3 584.787 204.860 27
6 0 -3 246.731 215.696 41
-6 6 -3 506.790 199.827 26
-6 0 3 401.035 195.545 40
-6 6 -3 477.106 197.091 1
-6 0 3 405.065 180.334 24
6 0 -3 596.079 234.682 38
-6 6 -3 426.114 189.898 23
6 0 0 7964.84 683.817 11
0 -6 0 7776.35 760.754 22
6 0 0 8863.69 781.785 36
6 0 0 8172.13 732.266 35
6 -6 0 8302.96 765.435 20
6 -6 0 8096.76 708.415 10
6 0 0 7098.01 686.830 34
-6 0 0 7859.31 599.329 5
6 0 0 7684.86 675.756 18
-6 0 0 7613.35 584.598 32
0 6 0 7583.46 673.168 16
-6 0 0 7970.76 604.821 31
6 -6 0 8601.09 756.071 30
6 0 0 7142.07 666.839 44
0 -6 0 7476.57 680.280 7
0 -6 0 7110.34 618.002 28
6 0 0 7679.31 682.866 43
-6 0 0 8276.25 623.648 27
6 0 0 7936.43 689.637 42
6 0 0 8441.69 749.304 41
-6 0 0 8255.89 626.568 40
-6 6 0 8890.53 699.135 26
-6 0 0 8563.36 616.786 24
6 0 0 8315.54 744.023 38
-6 6 0 7572.26 632.030 23
-6 0 0 8460.35 621.743 37
-6 0 -3 852.455 227.655 37
6 0 3 626.986 264.757 11
6 0 3 772.713 329.339 36
6 -6 -3 635.833 237.130 20
6 0 3 368.178 264.466 35
6 -6 -3 1256.88 303.258 10
-6 0 -3 750.343 204.968 5
-6 0 -3 626.268 196.363 33
-6 0 -3 805.107 219.869 32
-6 0 -3 804.371 226.450 31
-6 0 -3 601.099 211.671 8
6 0 3 796.421 282.020 44
0 -6 3 378.817 233.316 28
6 0 3 631.098 275.081 43
0 -6 3 836.893 296.875 7
6 0 3 610.557 265.874 42
-6 0 -3 531.861 194.744 27
6 0 3 589.649 290.090 41
0 6 -3 652.616 238.778 26
6 0 3 650.105 282.062 39
0 6 -3 280.710 170.564 12
6 0 3 533.305 259.126 38
-6 6 3 746.522 243.366 23
-7 6 -1 13643.9 853.842 1
6 -7 1 11935.0 927.277 20
-7 1 1 12473.3 736.049 4
-7 1 1 12248.4 792.139 1
1 -7 -1 11382.3 826.959 28
-3 -4 -2 8867.27 774.909 22
7 -4 2 9748.67 914.529 20
7 -3 -2 8685.33 796.268 10
-4 -3 2 9348.47 706.057 19
7 -4 2 9507.53 832.147 3
7 -4 2 8616.85 785.043 18
7 -3 -2 10263.6 822.851 18
-3 -4 -2 7939.30 647.774 8
-4 -3 2 9512.40 703.416 31
-4 -3 2 8676.96 666.161 8
-4 -3 2 10040.5 718.220 27
-4 7 -2 10129.3 770.850 26
-4 -3 2 10162.7 732.655 40
-3 7 2 7727.31 700.105 12
-4 7 -2 10081.0 770.799 12
-4 -3 2 9946.67 717.520 37
-4 -3 -1 951.524 218.503 37
-3 -4 1 1095.50 293.186 22
7 -3 1 1201.64 325.541 36
7 -3 1 1050.94 329.641 20
7 -4 -1 1408.19 339.169 20
7 -3 1 933.549 297.179 35
7 -3 1 918.504 318.165 10
7 -4 -1 1193.89 333.565 10
-3 -4 1 1047.53 247.792 19
-4 -3 -1 935.851 219.834 5
7 -3 1 1059.98 336.276 18
7 -4 -1 836.840 293.040 18
-4 -3 -1 1014.32 233.681 32
-4 -3 -1 1010.03 225.866 31
-4 -3 -1 610.009 204.257 8
-3 -4 1 618.915 209.684 8
7 -3 1 746.014 258.278 44
7 -3 1 1574.99 324.346 43
-3 -4 1 831.032 248.613 7
7 -3 1 773.346 256.461 42
-4 -3 -1 1042.23 235.822 27
7 -3 1 944.093 303.006 41
-4 -3 -1 932.621 234.595 40
7 -3 1 1072.04 309.427 39
-3 7 -1 764.247 247.300 12
-4 7 1 740.624 244.773 12
7 -3 1 826.297 272.331 38
-2 7 3 9255.08 754.589 16
-2 -5 -3 6901.77 605.908 8
-2 -5 0 19436.4 1246.92 22
7 -2 0 19896.2 1188.95 36
7 -2 0 18582.4 1152.30 20
7 -2 0 19726.6 1181.12 35
7 -5 0 17332.2 1180.73 20
7 -5 0 17610.4 1162.95 10
-2 -5 0 18732.7 982.525 19
-5 -2 0 18933.1 972.989 5
7 -5 0 20298.1 1158.16 18
7 -2 0 20222.6 1290.55 18
-5 -2 0 18443.8 967.359 32
-5 -2 0 15182.6 902.769 8
-2 7 0 15343.8 968.812 16
-5 -2 0 18729.0 977.964 31
-2 -5 0 16464.8 972.103 8
7 -2 0 17591.0 1065.15 44
-2 -5 0 17570.2 1058.74 7
7 -2 0 17268.5 1029.60 43
-5 -2 0 19300.7 1004.89 27
7 -2 0 17448.9 1047.22 42
7 -2 0 18923.9 1159.84 41
-5 -2 0 19808.0 1017.13 40
-2 7 0 15182.6 1013.12 12
-5 7 0 16123.6 996.778 12
7 -2 0 19278.0 1160.31 38
-5 7 0 18836.1 1057.58 23
-5 -2 0 19003.7 1001.44 37
7 -5 -3 9477.34 772.298 20
7 -2 3 8076.00 771.266 3
-5 -2 -3 9154.83 638.942 33
-5 -2 -3 9300.10 653.167 32
-5 -2 -3 9380.31 664.834 31
-5 -2 -3 9301.75 658.843 27
-5 -2 -3 9449.13 657.011 25
-5 -2 -3 9317.53 663.211 37
7 -6 1 12606.0 942.021 3
0 0 0 0.00 0.00 0
TITL NiSe4 in R32
REM R32 (#155 in standard setting)
CELL 0.71073 6.028130 6.028130 7.248829 90.0000 90.0000 120.0000
ZERR 3.00 0.000130 0.000130 0.000161 0.0000 0.0000 0.0000
LATT -3
SYMM -y, x-y, z
SYMM -x+y,-x, z
SYMM y, x,-z
SYMM x-y,-y,-z
SYMM -x,-x+y,-z
SFAC Ni Se
UNIT 9.00 6.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum 2604
_shelx_res_file
;
TITL NiSe4 in R32 #155
shelx.res
created by SHELXL-2018/3 at 15:37:01 on 13-Apr-2020
REM reset to R32 #155
CELL 0.71073 6.02813 6.02813 7.248829 90 90 120
ZERR 3 0.00013 0.00013 0.000161 0 0 0
LATT -3
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SYMM -Y+X,-Y,-Z
SYMM -X,-X+Y,-Z
SYMM +Y,+X,-Z
SFAC Ni Se
UNIT 9 6
L.S. 4
PLAN 5
fmap 2
acta
REM
REM
REM
WGHT 0.031800 1.172800
FVAR 1.72932
SE1 2 0.000000 0.000000 -0.259986 10.33333 0.00573 0.00573 =
0.00693 0.00000 0.00000 0.00286
NI1 1 -0.246853 0.000000 0.000000 10.50000 0.00624 0.00760 =
0.00750 -0.00149 -0.00075 0.00380
HKLF 4
REM NiSe4 in R32 #155
REM wR2 = 0.0517, GooF = S = 1.370, Restrained GooF = 1.370 for all data
REM R1 = 0.0204 for 117 Fo > 4sig(Fo) and 0.0204 for all 117 data
REM 9 parameters refined using 0 restraints
END
WGHT 0.0318 1.1728
REM Highest difference peak 1.148, deepest hole -1.588, 1-sigma level 0.325
Q1 1 -0.1642 0.1692 0.1667 10.50000 0.05 1.15
Q2 1 -0.2356 -0.0398 0.1842 11.00000 0.05 0.65
Q3 1 0.1654 0.0924 -0.1523 11.00000 0.05 0.61
Q4 1 0.0000 0.0000 0.0000 10.16667 0.05 0.45
Q5 1 0.0000 0.0000 -0.4245 10.33333 0.05 0.45
;
_shelx_res_checksum 36408
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'
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
Se Se1 0.000000 0.000000 -0.25999(13) 0.0061(4) Uani d 1 . .
Ni Ni1 -0.2469(2) 0.000000 0.000000 0.0070(4) 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
Se1 0.0057(5) 0.0057(5) 0.0069(6) 0.0029(2) 0.000 0.000
Ni1 0.0062(5) 0.0076(7) 0.0075(6) 0.0038(3) -0.0007(2) -0.0015(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
Ni1 Se1 Ni1 15_444 14_554 115.139(17) ?
Ni1 Se1 Ni1 15_444 13_544 115.138(17) ?
Ni1 Se1 Ni1 14_554 13_544 115.138(16) ?
Ni1 Se1 Ni1 15_444 3 125.03(2) ?
Ni1 Se1 Ni1 14_554 3 65.38(2) ?
Ni1 Se1 Ni1 13_544 3 111.71(3) ?
Ni1 Se1 Ni1 15_444 2 111.71(3) ?
Ni1 Se1 Ni1 14_554 2 125.02(2) ?
Ni1 Se1 Ni1 13_544 2 65.38(2) ?
Ni1 Se1 Ni1 3 2 64.92(5) ?
Ni1 Se1 Ni1 15_444 . 65.38(2) ?
Ni1 Se1 Ni1 14_554 . 111.71(3) ?
Ni1 Se1 Ni1 13_544 . 125.03(2) ?
Ni1 Se1 Ni1 3 . 64.92(5) ?
Ni1 Se1 Ni1 2 . 64.92(5) ?
Se1 Ni1 Se1 16_444 7_455 100.03(5) ?
Se1 Ni1 Se1 16_444 4 125.03(2) ?
Se1 Ni1 Se1 7_455 4 102.855(10) ?
Se1 Ni1 Se1 16_444 . 102.855(10) ?
Se1 Ni1 Se1 7_455 . 125.03(2) ?
Se1 Ni1 Se1 4 . 103.41(6) ?
Se1 Ni1 Ni1 16_444 3 157.35(3) ?
Se1 Ni1 Ni1 7_455 3 100.96(2) ?
Se1 Ni1 Ni1 4 3 57.54(2) ?
Se1 Ni1 Ni1 . 3 57.54(2) ?
Se1 Ni1 Ni1 16_444 2 100.96(2) ?
Se1 Ni1 Ni1 7_455 2 157.35(3) ?
Se1 Ni1 Ni1 4 2 57.54(2) ?
Se1 Ni1 Ni1 . 2 57.54(2) ?
Ni1 Ni1 Ni1 3 2 60.0 ?
Se1 Ni1 Ni1 16_444 15_444 57.81(5) ?
Se1 Ni1 Ni1 7_455 15_444 98.23(3) ?
Se1 Ni1 Ni1 4 15_444 157.37(5) ?
Se1 Ni1 Ni1 . 15_444 56.82(2) ?
Ni1 Ni1 Ni1 3 15_444 110.49(5) ?
Ni1 Ni1 Ni1 2 15_444 100.08(2) ?
Se1 Ni1 Ni1 16_444 8_455 98.23(3) ?
Se1 Ni1 Ni1 7_455 8_455 57.81(5) ?
Se1 Ni1 Ni1 4 8_455 56.82(2) ?
Se1 Ni1 Ni1 . 8_455 157.38(5) ?
Ni1 Ni1 Ni1 3 8_455 100.08(2) ?
Ni1 Ni1 Ni1 2 8_455 110.49(5) ?
Ni1 Ni1 Ni1 15_444 8_455 144.71(8) ?
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
Se1 Ni1 15_444 2.3748(8) ?
Se1 Ni1 14_554 2.3748(8) ?
Se1 Ni1 13_544 2.3748(8) ?
Se1 Ni1 3 2.4012(10) ?
Se1 Ni1 2 2.4012(10) ?
Se1 Ni1 . 2.4013(10) ?
Ni1 Ni1 3 2.577(2) ?
Ni1 Ni1 2 2.577(2) ?
Ni1 Ni1 15_444 2.5795(8) ?
Ni1 Ni1 8_455 2.5795(8) ?