data_dienerite
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             'dienerite'
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'As Ni3'
_chemical_formula_weight          251.05
 
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'
 'As'  'As'   0.0499   2.0058
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            'cubic'
_symmetry_space_group_name_H-M    'I-43d'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 'x, -y, -z+1/2'
 '-x, -y+1/2, z'
 '-x, y+1/2, -z+1/2'
 'y+1/4, -x+3/4, -z+1/4'
 '-y+1/4, -x+3/4, z+3/4'
 '-y+3/4, x+3/4, -z+1/4'
 'y+3/4, x+3/4, z+3/4'
 'y, z, x'
 '-y, -z+1/2, x'
 'y, -z, -x+1/2'
 '-y, z+1/2, -x+1/2'
 'z+1/4, -y+3/4, -x+1/4'
 'z+1/4, y+1/4, x+1/4'
 '-z+3/4, y+3/4, -x+1/4'
 '-z+3/4, -y+1/4, x+1/4'
 'z, x, y'
 '-z+1/2, x, -y'
 '-z, -x+1/2, y'
 'z+1/2, -x+1/2, -y'
 'x+3/4, z+3/4, y+3/4'
 'x+3/4, -z+1/4, -y+3/4'
 '-x+3/4, z+3/4, -y+1/4'
 '-x+1/4, -z+3/4, y+3/4'
 'x+1/2, y+1/2, z+1/2'
 'x+1/2, -y+1/2, -z+1'
 '-x+1/2, -y+1, z+1/2'
 '-x+1/2, y+1, -z+1'
 'y+3/4, -x+5/4, -z+3/4'
 '-y+3/4, -x+5/4, z+5/4'
 '-y+5/4, x+5/4, -z+3/4'
 'y+5/4, x+5/4, z+5/4'
 'y+1/2, z+1/2, x+1/2'
 '-y+1/2, -z+1, x+1/2'
 'y+1/2, -z+1/2, -x+1'
 '-y+1/2, z+1, -x+1'
 'z+3/4, -y+5/4, -x+3/4'
 'z+3/4, y+3/4, x+3/4'
 '-z+5/4, y+5/4, -x+3/4'
 '-z+5/4, -y+3/4, x+3/4'
 'z+1/2, x+1/2, y+1/2'
 '-z+1, x+1/2, -y+1/2'
 '-z+1/2, -x+1, y+1/2'
 'z+1, -x+1, -y+1/2'
 'x+5/4, z+5/4, y+5/4'
 'x+5/4, -z+3/4, -y+5/4'
 '-x+5/4, z+5/4, -y+3/4'
 '-x+3/4, -z+5/4, y+5/4'
 
_cell_length_a                    9.6206(9)
_cell_length_b                    9.6206(9)
_cell_length_c                    9.6206(9)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      890.44(14)
_cell_formula_units_Z             16
_cell_measurement_temperature     298(2)
_cell_measurement_reflns_used     356
_cell_measurement_theta_min       9.5
_cell_measurement_theta_max       21.1
 
_exptl_crystal_description        block
_exptl_crystal_colour             black
_exptl_crystal_size_max           0.015
_exptl_crystal_size_mid           0.012
_exptl_crystal_size_min           0.010
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     7.491
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1872
_exptl_absorpt_coefficient_mu     39.405
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.0469
_exptl_absorpt_correction_T_max   0.0469
_exptl_absorpt_process_details    
'(<i>ABSPACK</i>; Bruker Inc., 2015)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       298(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Bruker D8 Venture'
_diffrn_measurement_method        '\w scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  .
_diffrn_standards_interval_time   .
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             1933
_diffrn_reflns_av_R_equivalents   0.0558
_diffrn_reflns_av_sigmaI/netI     0.0469
_diffrn_reflns_limit_h_min        -9
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -4
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_theta_min          5.19
_diffrn_reflns_theta_max          34.74
_reflns_number_total              327
_reflns_number_gt                 297
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        'APEX3 (Bruker Inc., 2016)'
_computing_cell_refinement        'APEX3 (Bruker Inc., 2016)'
_computing_data_reduction         'APEX3 (Bruker Inc., 2016)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics     'DIAMOND (Brandenburg, 2001)'
_computing_publication_material   'SHELXL-97 (Sheldrick, 2008)'
 
_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0118P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     .
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.00097(17)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.13(7)
_refine_ls_number_reflns          327
_refine_ls_number_parameters      14
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0424
_refine_ls_R_factor_gt            0.0353
_refine_ls_wR_factor_ref          0.0616
_refine_ls_wR_factor_gt           0.0595
_refine_ls_goodness_of_fit_ref    1.143
_refine_ls_restrained_S_all       1.143
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Ni Ni -0.02902(8) 0.12026(8) 0.18792(8) 0.0139(2) Uani 1 1 d . . .
As As -0.02971(7) -0.02971(7) -0.02971(7) 0.0119(3) Uani 1 3 d S . .
 
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Ni 0.0132(4) 0.0091(4) 0.0195(5) -0.0007(3) 0.0047(3) -0.0002(3)
As 0.0119(3) 0.0119(3) 0.0119(3) 0.0000(2) 0.0000(2) 0.0000(2)
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Ni As 2.4159(9) 30_444 ?
Ni As 2.5427(12) . ?
Ni Ni 2.5580(16) 3 ?
Ni Ni 2.6041(16) 2 ?
Ni As 2.6031(12) 32_444 ?
Ni Ni 2.6080(13) 23_445 ?
Ni Ni 2.6080(13) 48_444 ?
Ni Ni 2.6157(13) 9 ?
Ni Ni 2.6157(13) 17 ?
Ni Ni 2.9209(5) 44_445 ?
Ni Ni 2.9209(5) 10 ?
As Ni 2.4159(9) 23_445 ?
As Ni 2.4159(9) 37_444 ?
As Ni 2.4159(9) 6_544 ?
As Ni 2.5427(12) 17 ?
As Ni 2.5427(12) 9 ?
As Ni 2.6031(12) 38_444 ?
As Ni 2.6031(12) 8_444 ?
As Ni 2.6031(12) 21_444 ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
As Ni As 117.68(4) 30_444 . ?
As Ni Ni 63.04(4) 30_444 3 ?
As Ni Ni 123.66(2) . 3 ?
As Ni Ni 120.34(4) 30_444 2 ?
As Ni Ni 82.73(4) . 2 ?
Ni Ni Ni 150.13(3) 3 2 ?
As Ni As 116.85(3) 30_444 32_444 ?
As Ni As 108.10(3) . 32_444 ?
Ni Ni As 55.81(3) 3 32_444 ?
Ni Ni As 105.88(2) 2 32_444 ?
As Ni Ni 85.14(5) 30_444 23_445 ?
As Ni Ni 55.93(3) . 23_445 ?
Ni Ni Ni 144.19(6) 3 23_445 ?
Ni Ni Ni 60.049(19) 2 23_445 ?
As Ni Ni 157.95(5) 32_444 23_445 ?
As Ni Ni 60.67(4) 30_444 48_444 ?
As Ni Ni 115.48(4) . 48_444 ?
Ni Ni Ni 111.35(4) 3 48_444 ?
Ni Ni Ni 60.049(19) 2 48_444 ?
As Ni Ni 130.64(5) 32_444 48_444 ?
Ni Ni Ni 59.90(4) 23_445 48_444 ?
As Ni Ni 111.29(5) 30_444 9 ?
As Ni Ni 59.045(18) . 9 ?
Ni Ni Ni 68.74(2) 3 9 ?
Ni Ni Ni 125.95(4) 2 9 ?
As Ni Ni 59.840(18) 32_444 9 ?
Ni Ni Ni 112.64(3) 23_445 9 ?
Ni Ni Ni 168.21(5) 48_444 9 ?
As Ni Ni 171.29(5) 30_444 17 ?
As Ni Ni 59.045(18) . 17 ?
Ni Ni Ni 111.20(3) 3 17 ?
Ni Ni Ni 68.05(3) 2 17 ?
As Ni Ni 59.840(18) 32_444 17 ?
Ni Ni Ni 98.18(4) 23_445 17 ?
Ni Ni Ni 127.92(5) 48_444 17 ?
Ni Ni Ni 60.0 9 17 ?
As Ni Ni 130.82(4) 30_444 44_445 ?
As Ni Ni 110.58(3) . 44_445 ?
Ni Ni Ni 97.89(5) 3 44_445 ?
Ni Ni Ni 56.16(3) 2 44_445 ?
As Ni Ni 51.48(3) 32_444 44_445 ?
Ni Ni Ni 116.07(3) 23_445 44_445 ?
Ni Ni Ni 90.95(3) 48_444 44_445 ?
Ni Ni Ni 100.75(4) 9 44_445 ?
Ni Ni Ni 54.70(4) 17 44_445 ?
As Ni Ni 57.46(3) 30_444 10 ?
As Ni Ni 76.67(3) . 10 ?
Ni Ni Ni 56.57(3) 3 10 ?
Ni Ni Ni 152.77(5) 2 10 ?
As Ni Ni 97.40(3) 32_444 10 ?
Ni Ni Ni 93.37(5) 23_445 10 ?
Ni Ni Ni 113.79(4) 48_444 10 ?
Ni Ni Ni 55.78(4) 9 10 ?
Ni Ni Ni 114.13(4) 17 10 ?
Ni Ni Ni 148.87(4) 44_445 10 ?
Ni As Ni 117.860(15) 23_445 37_444 ?
Ni As Ni 117.860(15) 23_445 6_544 ?
Ni As Ni 117.860(15) 37_444 6_544 ?
Ni As Ni 105.50(3) 23_445 17 ?
Ni As Ni 122.46(4) 37_444 17 ?
Ni As Ni 63.40(3) 6_544 17 ?
Ni As Ni 122.46(4) 23_445 9 ?
Ni As Ni 63.40(3) 37_444 9 ?
Ni As Ni 105.50(3) 6_544 9 ?
Ni As Ni 61.91(4) 17 9 ?
Ni As Ni 63.40(3) 23_445 . ?
Ni As Ni 105.50(3) 37_444 . ?
Ni As Ni 122.46(4) 6_544 . ?
Ni As Ni 61.91(4) 17 . ?
Ni As Ni 61.91(4) 9 . ?
Ni As Ni 116.50(5) 23_445 38_444 ?
Ni As Ni 61.15(3) 37_444 38_444 ?
Ni As Ni 71.07(2) 6_544 38_444 ?
Ni As Ni 128.49(3) 17 38_444 ?
Ni As Ni 112.01(3) 9 38_444 ?
Ni As Ni 165.65(4) . 38_444 ?
Ni As Ni 71.07(2) 23_445 8_444 ?
Ni As Ni 116.50(5) 37_444 8_444 ?
Ni As Ni 61.15(3) 6_544 8_444 ?
Ni As Ni 112.01(3) 17 8_444 ?
Ni As Ni 165.65(4) 9 8_444 ?
Ni As Ni 128.49(3) . 8_444 ?
Ni As Ni 60.32(4) 38_444 8_444 ?
Ni As Ni 61.15(3) 23_445 21_444 ?
Ni As Ni 71.07(2) 37_444 21_444 ?
Ni As Ni 116.50(5) 6_544 21_444 ?
Ni As Ni 165.65(4) 17 21_444 ?
Ni As Ni 128.49(3) 9 21_444 ?
Ni As Ni 112.01(3) . 21_444 ?
Ni As Ni 60.32(4) 38_444 21_444 ?
Ni As Ni 60.32(4) 8_444 21_444 ?
 
_diffrn_measured_fraction_theta_max    1.000
_diffrn_reflns_theta_full              34.74
_diffrn_measured_fraction_theta_full   1.000
_refine_diff_density_max    0.820
_refine_diff_density_min   -1.163
_refine_diff_density_rms    0.225