####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rk-107(1)_270824
_audit_block_doi                 10.25505/fiz.icsd.cc2nt4tg
_database_code_depnum_ccdc_archive 'CCDC 2467036'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/asia.202500796 2025
loop_
_audit_author_name
_audit_author_address
'Suman Saptaparna Das'
;National Institute Of Technology, Rourkela
India
;
_audit_update_record             
;
2025-06-24 deposited with the CCDC.	2026-06-02 downloaded from the CCDC.
;
_audit_creation_date             2024-08-29
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Nb1.499 Ni0.45 S3'
_chemical_formula_sum            'Nb1.50 Ni0.45 S3'
_chemical_formula_weight         261.96
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ni Nb S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           182
_space_group_name_H-M_alt        'P 63 2 2'
_space_group_name_Hall           'P 6c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'

_cell_length_a                   5.7629(2)
_cell_length_b                   5.7629(2)
_cell_length_c                   11.8952(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     342.12(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1116
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8300
_cell_measurement_theta_min      4.0740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.058
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    5.086
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       crystalline
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1373
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.975
_diffrn_reflns_theta_min         3.425
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  93.00   0.50    8.51    --   10.00  61.00 115.00  184
  2  ω    -24.00   2.00   0.50    8.51    --   10.00 -61.00 -23.00   52
  3  ω    -76.00  34.00   0.50    8.51    --   10.00 -82.00 -90.00  220
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0999456000
_diffrn_orient_matrix_UB_12      -0.0289243000
_diffrn_orient_matrix_UB_13      0.0411238000
_diffrn_orient_matrix_UB_21      -0.0933760000
_diffrn_orient_matrix_UB_22      -0.0202570000
_diffrn_orient_matrix_UB_23      -0.0431217000
_diffrn_orient_matrix_UB_31      -0.0385670000
_diffrn_orient_matrix_UB_32      -0.1376358000
_diffrn_orient_matrix_UB_33      -0.0023350000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.333
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.926
_reflns_number_gt                241
_reflns_number_total             252
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.198
_refine_diff_density_min         -1.773
_refine_diff_density_rms         0.295
_refine_ls_abs_structure_details 
;
 Flack x determined using 62 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(4)
_refine_ls_extinction_coef       0.018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.039
_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/[σ²(Fo²)+(0.0515P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0764
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Ni03(0.15)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb01 Nb 0.333333 0.666667 0.50222(4) 0.0050(4) Uani 0.999(4) 3 d S T . . .
Nb02 Nb 1.000000 1.000000 0.500000 0.0049(4) Uani 1 6 d S T P . .
Ni03 Ni 0.666667 0.333333 0.750000 0.0085(5) Uani 0.9 6 d S T P . .
S004 S 0.66759(18) 0.66847(18) 0.63199(12) 0.0059(5) Uani 1 1 d . . . . .


_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
Nb01 Nb01 3.32762(11) 7_456 ?
Nb01 Nb01 3.32762(11) 7_566 ?
Nb01 Nb02 3.32732(12) 1_455 ?
Nb01 Nb02 3.32732(11) . ?
Nb01 Nb02 3.32732(11) 1_445 ?
Nb01 Ni03 3.0002(5) 4_664 ?
Nb01 S004 2.4644(12) 3_565 ?
Nb01 S004 2.5037(12) 7_556 ?
Nb01 S004 2.5037(12) 8_566 ?
Nb01 S004 2.5036(12) 9_666 ?
Nb01 S004 2.4644(12) 2_665 ?
Nb01 S004 2.4644(12) . ?
Nb02 S004 2.4748(11) 2_765 ?
Nb02 S004 2.4749(11) 9_766 ?
Nb02 S004 2.4749(11) . ?
Nb02 S004 2.4748(11) 8_676 ?
Nb02 S004 2.4749(11) 7_556 ?
Nb02 S004 2.4749(11) 3_675 ?
Ni03 S004 2.3855(12) 12_556 ?
Ni03 S004 2.3855(12) . ?
Ni03 S004 2.3855(12) 2_655 ?
Ni03 S004 2.3855(12) 3_665 ?
Ni03 S004 2.3855(12) 10_666 ?
Ni03 S004 2.3855(12) 11_656 ?

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
Nb01 Nb01 Nb01 119.976(1) 7_456 7_566 ?
Nb02 Nb01 Nb01 60.0 1_455 7_566 ?
Nb02 Nb01 Nb01 178.64(3) . 7_456 ?
Nb02 Nb01 Nb01 60.0 1_455 7_456 ?
Nb02 Nb01 Nb01 178.64(3) 1_445 7_566 ?
Nb02 Nb01 Nb01 60.0 . 7_566 ?
Nb02 Nb01 Nb01 60.0 1_445 7_456 ?
Nb02 Nb01 Nb02 120.0 1_455 1_445 ?
Nb02 Nb01 Nb02 120.0 1_445 . ?
Nb02 Nb01 Nb02 120.0 1_455 . ?
Ni03 Nb01 Nb01 89.092(18) 4_664 7_566 ?
Ni03 Nb01 Nb01 89.092(18) 4_664 7_456 ?
Ni03 Nb01 Nb02 89.546(9) 4_664 1_445 ?
Ni03 Nb01 Nb02 89.546(9) 4_664 . ?
Ni03 Nb01 Nb02 89.545(9) 4_664 1_455 ?
S004 Nb01 Nb01 90.36(2) 2_665 7_456 ?
S004 Nb01 Nb01 133.37(3) . 7_456 ?
S004 Nb01 Nb01 47.45(3) 9_666 7_566 ?
S004 Nb01 Nb01 131.14(3) 7_556 7_456 ?
S004 Nb01 Nb01 90.36(2) . 7_566 ?
S004 Nb01 Nb01 89.32(2) 7_556 7_566 ?
S004 Nb01 Nb01 131.14(3) 8_566 7_566 ?
S004 Nb01 Nb01 48.45(3) 3_565 7_456 ?
S004 Nb01 Nb01 133.37(3) 3_565 7_566 ?
S004 Nb01 Nb01 47.45(3) 8_566 7_456 ?
S004 Nb01 Nb01 48.45(3) 2_665 7_566 ?
S004 Nb01 Nb01 89.32(2) 9_666 7_456 ?
S004 Nb01 Nb02 90.49(2) 2_665 . ?
S004 Nb01 Nb02 90.49(2) . 1_445 ?
S004 Nb01 Nb02 131.39(3) 9_666 1_445 ?
S004 Nb01 Nb02 132.70(3) 3_565 . ?
S004 Nb01 Nb02 132.70(3) . 1_455 ?
S004 Nb01 Nb02 47.78(2) . . ?
S004 Nb01 Nb02 132.70(3) 2_665 1_445 ?
S004 Nb01 Nb02 47.69(2) 9_666 1_455 ?
S004 Nb01 Nb02 90.49(2) 3_565 1_455 ?
S004 Nb01 Nb02 89.82(2) 8_566 1_455 ?
S004 Nb01 Nb02 89.82(2) 7_556 1_445 ?
S004 Nb01 Nb02 131.39(3) 7_556 1_455 ?
S004 Nb01 Nb02 47.78(2) 2_665 1_455 ?
S004 Nb01 Nb02 131.39(3) 8_566 . ?
S004 Nb01 Nb02 47.78(2) 3_565 1_445 ?
S004 Nb01 Nb02 47.69(2) 7_556 . ?
S004 Nb01 Nb02 47.69(2) 8_566 1_445 ?
S004 Nb01 Nb02 89.82(2) 9_666 . ?
S004 Nb01 Ni03 128.78(3) 2_665 4_664 ?
S004 Nb01 Ni03 50.39(3) 7_556 4_664 ?
S004 Nb01 Ni03 50.39(3) 8_566 4_664 ?
S004 Nb01 Ni03 128.78(3) 3_565 4_664 ?
S004 Nb01 Ni03 128.78(3) . 4_664 ?
S004 Nb01 Ni03 50.39(3) 9_666 4_664 ?
S004 Nb01 S004 134.49(3) . 8_566 ?
S004 Nb01 S004 78.40(5) 2_665 9_666 ?
S004 Nb01 S004 134.30(3) 2_665 8_566 ?
S004 Nb01 S004 83.70(4) 9_666 8_566 ?
S004 Nb01 S004 84.92(5) 2_665 . ?
S004 Nb01 S004 134.49(3) 2_665 7_556 ?
S004 Nb01 S004 84.92(5) 3_565 . ?
S004 Nb01 S004 134.30(3) 3_565 7_556 ?
S004 Nb01 S004 134.49(3) 3_565 9_666 ?
S004 Nb01 S004 78.40(5) . 7_556 ?
S004 Nb01 S004 134.30(3) . 9_666 ?
S004 Nb01 S004 83.69(4) 9_666 7_556 ?
S004 Nb01 S004 78.40(5) 3_565 8_566 ?
S004 Nb01 S004 83.69(4) 8_566 7_556 ?
S004 Nb01 S004 84.92(5) 2_665 3_565 ?
Nb01 Nb02 Nb01 180.0 7_566 1_655 ?
Nb01 Nb02 Nb01 60.0 . 7_556 ?
Nb01 Nb02 Nb01 180.000(18) . 7_666 ?
Nb01 Nb02 Nb01 60.0 7_566 . ?
Nb01 Nb02 Nb01 120.0 7_566 7_666 ?
Nb01 Nb02 Nb01 120.0 7_556 7_666 ?
Nb01 Nb02 Nb01 60.0 1_655 7_556 ?
Nb01 Nb02 Nb01 60.0 7_566 1_665 ?
Nb01 Nb02 Nb01 180.0 1_665 7_556 ?
Nb01 Nb02 Nb01 120.0 1_655 1_665 ?
Nb01 Nb02 Nb01 60.0 1_655 7_666 ?
Nb01 Nb02 Nb01 120.0 . 1_665 ?
Nb01 Nb02 Nb01 60.0 1_665 7_666 ?
Nb01 Nb02 Nb01 120.0 7_566 7_556 ?
Nb01 Nb02 Nb01 120.0 1_655 . ?
S004 Nb02 Nb01 47.52(3) . . ?
S004 Nb02 Nb01 131.57(3) 2_765 . ?
S004 Nb02 Nb01 48.43(3) 2_765 7_666 ?
S004 Nb02 Nb01 89.81(3) 3_675 . ?
S004 Nb02 Nb01 132.48(3) 8_676 1_655 ?
S004 Nb02 Nb01 132.48(3) 9_766 . ?
S004 Nb02 Nb01 90.19(3) 3_675 7_666 ?
S004 Nb02 Nb01 89.81(3) 7_556 7_566 ?
S004 Nb02 Nb01 132.48(3) 3_675 7_556 ?
S004 Nb02 Nb01 90.19(3) . 7_566 ?
S004 Nb02 Nb01 89.81(3) . 1_655 ?
S004 Nb02 Nb01 89.81(3) 2_765 1_665 ?
S004 Nb02 Nb01 131.57(3) 7_556 7_666 ?
S004 Nb02 Nb01 48.43(3) 8_676 1_665 ?
S004 Nb02 Nb01 48.43(3) 9_766 1_655 ?
S004 Nb02 Nb01 132.48(3) 7_556 1_665 ?
S004 Nb02 Nb01 48.43(3) 7_556 . ?
S004 Nb02 Nb01 131.57(3) . 1_665 ?
S004 Nb02 Nb01 89.81(3) 9_766 7_556 ?
S004 Nb02 Nb01 47.52(3) 3_675 1_665 ?
S004 Nb02 Nb01 90.19(3) 7_556 1_655 ?
S004 Nb02 Nb01 90.19(3) 9_766 1_665 ?
S004 Nb02 Nb01 131.57(3) 3_675 1_655 ?
S004 Nb02 Nb01 48.43(3) 3_675 7_566 ?
S004 Nb02 Nb01 89.81(3) 8_676 7_666 ?
S004 Nb02 Nb01 131.57(3) 9_766 7_566 ?
S004 Nb02 Nb01 132.48(3) . 7_666 ?
S004 Nb02 Nb01 47.52(3) 2_765 1_655 ?
S004 Nb02 Nb01 47.52(3) 9_766 7_666 ?
S004 Nb02 Nb01 90.19(3) 2_765 7_556 ?
S004 Nb02 Nb01 132.48(3) 2_765 7_566 ?
S004 Nb02 Nb01 131.57(3) 8_676 7_556 ?
S004 Nb02 Nb01 90.19(3) 8_676 . ?
S004 Nb02 Nb01 47.52(3) 7_556 7_556 ?
S004 Nb02 Nb01 48.43(3) . 7_556 ?
S004 Nb02 Nb01 47.52(3) 8_676 7_566 ?
S004 Nb02 S004 84.05(4) 2_765 . ?
S004 Nb02 S004 84.05(4) 8_676 9_766 ?
S004 Nb02 S004 134.33(5) 2_765 7_556 ?
S004 Nb02 S004 134.33(5) 8_676 . ?
S004 Nb02 S004 134.33(5) 3_675 9_766 ?
S004 Nb02 S004 78.75(6) 7_556 . ?
S004 Nb02 S004 78.75(6) 2_765 9_766 ?
S004 Nb02 S004 84.05(4) 2_765 3_675 ?
S004 Nb02 S004 84.05(4) 7_556 9_766 ?
S004 Nb02 S004 78.75(6) 8_676 3_675 ?
S004 Nb02 S004 134.72(5) 2_765 8_676 ?
S004 Nb02 S004 134.72(5) 7_556 3_675 ?
S004 Nb02 S004 84.05(4) 8_676 7_556 ?
S004 Nb02 S004 84.05(4) . 3_675 ?
S004 Nb02 S004 134.72(5) . 9_766 ?
Nb01 Ni03 Nb01 180.0 4_665 7_556 ?
S004 Ni03 Nb01 126.05(3) 12_556 7_556 ?
S004 Ni03 Nb01 126.05(3) . 4_665 ?
S004 Ni03 Nb01 53.95(3) . 7_556 ?
S004 Ni03 Nb01 126.05(3) 11_656 7_556 ?
S004 Ni03 Nb01 53.95(3) 12_556 4_665 ?
S004 Ni03 Nb01 53.95(3) 10_666 4_665 ?
S004 Ni03 Nb01 126.05(3) 3_665 4_665 ?
S004 Ni03 Nb01 53.95(3) 3_665 7_556 ?
S004 Ni03 Nb01 53.95(3) 11_656 4_665 ?
S004 Ni03 Nb01 53.95(3) 2_655 7_556 ?
S004 Ni03 Nb01 126.05(3) 2_655 4_665 ?
S004 Ni03 Nb01 126.05(3) 10_666 7_556 ?
S004 Ni03 S004 90.96(5) 12_556 3_665 ?
S004 Ni03 S004 88.89(4) 12_556 10_666 ?
S004 Ni03 S004 90.96(5) 11_656 . ?
S004 Ni03 S004 91.27(6) 12_556 2_655 ?
S004 Ni03 S004 88.88(4) 11_656 10_666 ?
S004 Ni03 S004 88.89(4) 3_665 2_655 ?
S004 Ni03 S004 88.89(4) 12_556 11_656 ?
S004 Ni03 S004 179.78(4) 11_656 2_655 ?
S004 Ni03 S004 179.78(4) 3_665 10_666 ?
S004 Ni03 S004 179.78(4) 12_556 . ?
S004 Ni03 S004 91.27(6) 3_665 11_656 ?
S004 Ni03 S004 88.88(4) 3_665 . ?
S004 Ni03 S004 90.96(5) 2_655 10_666 ?
S004 Ni03 S004 91.27(6) . 10_666 ?
S004 Ni03 S004 88.88(4) 2_655 . ?
Nb01 S004 Nb01 84.10(4) . 7_556 ?
Nb01 S004 Nb02 84.70(4) . . ?
Nb02 S004 Nb01 83.87(4) . 7_556 ?
Ni03 S004 Nb01 132.83(4) . . ?
Ni03 S004 Nb01 75.66(3) . 7_556 ?
Ni03 S004 Nb02 133.30(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.727
_oxdiff_exptl_absorpt_empirical_full_min 0.498
