#------------------------------------------------------------------------------
#$Date: 2025-02-27 02:07:25 +0200 (Thu, 27 Feb 2025) $
#$Revision: 297897 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/81/7718164.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7718164
loop_
_publ_author_name
'Beitlberger, Jan'
'Meyer, Hans-Juergen'
'Martin, Mario'
'Scheele, Marcus'
'Ströbele, Markus'
'Schmidt, Patrick'
_publ_section_title
;
 The Family of tetranuclear Nb4OI12-x Clusters (x = 0, 1, 2): From the
 molecular Nb4OI12 cluster to extended chains and layers
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT00174A
_journal_year                    2025
_chemical_formula_moiety         'I11 Nb4 O'
_chemical_formula_sum            'I11 Nb4 O'
_chemical_formula_weight         1783.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2024-10-15
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-15 deposited with the CCDC.	2025-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.698(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4442(3)
_cell_length_b                   13.0449(2)
_cell_length_c                   11.9078(2)
_cell_measurement_reflns_used    18269
_cell_measurement_temperature    220.0(9)
_cell_measurement_theta_max      45.2750
_cell_measurement_theta_min      2.0500
_cell_volume                     2309.56(7)
_computing_cell_refinement       'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.121a 64-bit (release 24-04-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      220.0(9)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00 -27.00   0.50   65.00    --  -39.27 107.00 -57.00   68
  2  ω      4.00  35.00   0.50   65.00    --   40.83-107.00-155.00   62
  3  ω   -110.00 -34.00   0.50   65.00    --  -39.27 -37.00   0.00  152
  4  ω   -109.00 -77.00   0.50   65.00    --  -39.27 178.00 120.00   64
  5  ω   -107.00 -27.00   0.50   65.00    --  -39.27 -77.00-150.00  160
  6  ω    -88.00 -33.00   0.50   65.00    --  -39.27   0.00-150.00  110
  7  ω   -110.00 -84.00   0.50   65.00    --  -39.27 -57.00-120.00   52
  8  ω    -44.00  18.00   0.50   65.00    --  -39.27  19.00-150.00  124
  9  ω    -61.00 -29.00   0.50   65.00    --  -39.27 -57.00-120.00   64
 10  ω    -13.00  27.00   0.50   65.00    --  -39.27  57.00  30.00   80
 11  ω    -43.00   0.00   0.50   65.00    --  -39.27  57.00 -90.00   86
 12  ω   -110.00 -66.00   0.50   65.00    --  -39.27 178.00-150.00   88
 13  ω   -110.00 -22.00   0.50   65.00    --  -39.27 -77.00 120.00  176
 14  ω    -96.00 -20.00   0.50   65.00    --  -39.27 -77.00-120.00  152
 15  ω    -24.00   2.00   0.50   65.00    --   40.83 -19.00   0.00   52
 16  ω     43.00  69.00   0.50   65.00    --   40.83 -99.00 -60.00   52
 17  ω    -22.00  20.00   0.50   65.00    --   40.83 -99.00 -60.00   84
 18  ω     87.00 112.00   0.50   65.00    --   40.83-178.00 -60.00   50
 19  ω     46.00  71.00   0.50   65.00    --   40.83-178.00 -60.00   50
 20  ω    -26.00   4.00   0.50   65.00    --   40.83 -19.00 -30.00   60
 21  ω      4.00  30.00   0.50   65.00    --   40.83   0.00-120.00   52
 22  ω    -64.00 -21.00   0.50   65.00    --  -39.27 -74.00   0.70   86
 23  ω     -4.00  32.00   0.50   65.00    --  -39.27  37.00-150.00   72
 24  ω   -110.00 -29.00   0.50   65.00    --  -39.27 -52.00 140.34  162
 25  ω   -111.00 -66.00   0.50   65.00    --  -39.27 -25.00-167.43   90
 26  ω    -89.00 -40.00   0.50   65.00    --  -39.27 135.00  26.80   98
 27  ω    -91.00 -49.00   0.50   65.00    --  -39.27 139.00 -16.89   84
 28  ω    -38.00 -13.00   0.50   65.00    --  -39.27 -92.00  55.39   50
 29  ω    -98.00 -34.00   0.50   65.00    --  -39.27 -37.00 -90.00  128
 30  ω   -108.00 -81.00   0.50   65.00    --  -39.27 -74.00   0.70   54
 31  ω    -89.00 -46.00   0.50   65.00    --  -39.27 135.00  98.04   86
 32  ω    -89.00 -63.00   0.50   65.00    --  -39.27 -77.00 -60.00   52
 33  ω    -50.00 -20.00   0.50   65.00    --  -39.27 -77.00 -60.00   60
 34  ω    -90.00 -41.00   0.50   65.00    --  -39.27 137.00 143.68   98
 35  ω    -87.00 -34.00   0.50   65.00    --  -39.27   0.00  90.00  106
 36  ω   -107.00 -74.00   0.50   65.00    --  -39.27 -57.00  60.00   66
 37  ω    -70.00 -28.00   0.50   65.00    --  -39.27 -57.00  60.00   84
 38  ω   -103.00 -70.00   0.50   65.00    --  -39.27 -77.00-180.00   66
 39  ω    -47.00 -20.00   0.50   65.00    --  -39.27 -77.00-180.00   54
 40  ω    -41.00 -14.00   0.50   65.00    --  -39.27  37.00-150.00   54
 41  ω     27.00  59.00   0.50   65.00    --   40.83-153.00   4.37   64
 42  ω    -27.00   5.00   0.50   65.00    --   40.83 -19.00  60.00   64
 43  ω     78.00 103.00   0.50   65.00    --   40.83-153.00   4.37   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0079757000
_diffrn_orient_matrix_UB_12      -0.0155283000
_diffrn_orient_matrix_UB_13      0.0589941000
_diffrn_orient_matrix_UB_21      -0.0136768000
_diffrn_orient_matrix_UB_22      -0.0505658000
_diffrn_orient_matrix_UB_23      -0.0185354000
_diffrn_orient_matrix_UB_31      0.0450105000
_diffrn_orient_matrix_UB_32      -0.0126087000
_diffrn_orient_matrix_UB_33      0.0016586000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0067
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44103
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.698
_diffrn_reflns_theta_min         2.077
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    16.624
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.121a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    5.129
_exptl_crystal_description       block
_exptl_crystal_F_000             3020
_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.000165(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.430
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         3115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.430
_refine_ls_R_factor_all          0.0151
_refine_ls_R_factor_gt           0.0150
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+15.3976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0314
_refine_ls_wR_factor_ref         0.0315
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3104
_reflns_number_total             3115
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00174a1.cif
_cod_data_source_block           jb189(6)v3
_cod_database_code               7718164
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'Nb4 O I11'
_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_max   0.602
_shelx_estimated_absorpt_t_min   0.462
_olex2_refinement_description
;
1. Others
 Fixed Sof: Nb2(0.5)
;
_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.129
_oxdiff_exptl_absorpt_empirical_full_min 0.850
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
I1 I 0.60649(2) 0.71807(2) 0.12624(2) 0.02241(5) Uani 1 1 d . . . . .
I2 I 0.51871(2) 0.500000 0.29781(3) 0.02205(7) Uani 1 2 d S T P . .
I3 I 0.27706(2) 0.500000 0.01732(3) 0.02030(7) Uani 1 2 d S T P . .
I4 I 0.36213(2) 0.74644(2) 0.20202(2) 0.02622(6) Uani 1 1 d . . . . .
I5 I 0.50822(2) 1.000000 0.20286(3) 0.02314(7) Uani 1 2 d S T P . .
I6 I 0.61198(2) 0.78171(2) 0.45196(2) 0.02274(5) Uani 1 1 d . . . . .
I7 I 0.77129(2) 1.000000 0.37317(4) 0.03423(9) Uani 1 2 d S T P . .
I8 I 0.71191(2) 1.000000 0.67664(3) 0.01837(6) Uani 1 2 d S T P . .
Nb1 Nb 0.44318(2) 0.60490(2) 0.08630(3) 0.01717(6) Uani 1 1 d . . . . .
Nb2 Nb 0.45479(4) 0.89265(4) 0.37754(5) 0.01424(10) Uani 0.5 1 d . . P . .
Nb3 Nb 0.61459(3) 1.000000 0.43768(4) 0.01691(8) Uani 1 2 d S T P . .
O1 O 0.500000 0.500000 0.000000 0.0260(11) Uani 1 4 d S T P . .
O2 O 0.500000 1.000000 0.500000 0.0264(11) Uani 1 4 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
21 -4 -4 0.0238
5 13 -12 0.0256
-8 14 -8 0.0205
-13 8 14 0.0207
13 3 10 0.0276
-9 -5 -12 0.0119
14 -8 -13 0.0232
18 10 -8 0.0246
-9 16 -3 0.0228
-3 -10 14 0.0110
13 -10 7 0.0181
-4 11 -12 0.0185
-7 2 -14 0.0136
2 15 9 0.0275
20 8 -3 0.0247
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
Nb1 I1 Nb1 64.529(12) . 2_655 ?
Nb1 I2 Nb1 57.918(13) 6_565 . ?
Nb1 I3 Nb1 57.910(13) 6_565 . ?
Nb1 I4 Nb2 126.127(15) . . ?
Nb2 I5 Nb2 59.78(2) . 6_575 ?
Nb2 I5 Nb3 58.511(14) 6_575 . ?
Nb2 I5 Nb3 58.510(14) . . ?
Nb2 I6 Nb2 60.95(2) . 2_656 ?
Nb2 I6 Nb3 58.852(15) . . ?
Nb3 I6 Nb2 63.721(14) . 2_656 ?
Nb2 I8 Nb2 58.93(2) 2_656 5_676 ?
Nb3 I8 Nb2 64.618(14) . 2_656 ?
Nb3 I8 Nb2 64.618(14) . 5_676 ?
I1 Nb1 I1 83.874(12) . 2_655 ?
I1 Nb1 Nb1 57.726(9) 2_655 2_655 ?
I1 Nb1 Nb1 57.748(9) . 2_655 ?
I2 Nb1 I1 88.213(11) . . ?
I2 Nb1 I1 171.587(14) . 2_655 ?
I2 Nb1 I3 98.505(12) . . ?
I2 Nb1 Nb1 115.313(14) . 2_655 ?
I3 Nb1 I1 172.874(14) . . ?
I3 Nb1 I1 89.293(11) . 2_655 ?
I3 Nb1 Nb1 116.608(14) . 2_655 ?
I4 Nb1 I1 94.000(11) . . ?
I4 Nb1 I1 92.681(11) . 2_655 ?
I4 Nb1 I2 90.710(11) . . ?
I4 Nb1 I3 88.320(11) . . ?
I4 Nb1 Nb1 138.626(8) . 2_655 ?
Nb1 Nb1 I1 121.198(8) 6_565 2_655 ?
Nb1 Nb1 I1 121.208(8) 6_565 . ?
Nb1 Nb1 I2 61.041(7) 6_565 . ?
Nb1 Nb1 I3 61.044(7) 6_565 . ?
Nb1 Nb1 I4 131.357(8) 6_565 . ?
Nb1 Nb1 Nb1 90.0 6_565 2_655 ?
O1 Nb1 I1 87.102(11) . 2_655 ?
O1 Nb1 I1 87.122(11) . . ?
O1 Nb1 I2 89.660(11) . . ?
O1 Nb1 I3 90.527(11) . . ?
O1 Nb1 I4 178.829(15) . . ?
O1 Nb1 Nb1 41.973(8) . 2_655 ?
O1 Nb1 Nb1 48.027(8) . 6_565 ?
I4 Nb2 Nb3 128.49(2) . 5_676 ?
I5 Nb2 I4 88.897(17) . . ?
I5 Nb2 I6 176.33(2) . 2_656 ?
I5 Nb2 I8 90.902(18) . 5_676 ?
I5 Nb2 Nb2 126.30(3) . 2_656 ?
I5 Nb2 Nb3 122.56(2) . 5_676 ?
I6 Nb2 I4 96.090(18) . . ?
I6 Nb2 I4 88.673(17) 2_656 . ?
I6 Nb2 I5 95.166(18) . . ?
I6 Nb2 I6 87.823(18) . 2_656 ?
I6 Nb2 I8 173.76(2) . 5_676 ?
I6 Nb2 Nb2 61.964(17) . 2_656 ?
I6 Nb2 Nb2 121.644(13) . 6_575 ?
I6 Nb2 Nb3 117.48(2) . 5_676 ?
I6 Nb2 Nb3 57.390(12) 2_656 5_676 ?
I8 Nb2 I4 85.450(16) 5_676 . ?
I8 Nb2 I6 86.168(16) 5_676 2_656 ?
I8 Nb2 Nb2 113.05(2) 5_676 2_656 ?
I8 Nb2 Nb3 57.510(14) 5_676 5_676 ?
Nb2 Nb2 I4 131.047(12) 6_575 . ?
Nb2 Nb2 I4 137.743(14) 2_656 . ?
Nb2 Nb2 I5 60.112(12) 6_575 . ?
Nb2 Nb2 I6 119.931(12) 6_575 2_656 ?
Nb2 Nb2 I6 57.084(17) 2_656 2_656 ?
Nb2 Nb2 I8 60.537(12) 6_575 5_676 ?
Nb2 Nb2 Nb2 90.0 6_575 2_656 ?
Nb2 Nb2 Nb3 62.545(11) 6_575 5_676 ?
Nb2 Nb2 Nb3 55.562(18) 2_656 5_676 ?
Nb3 Nb2 I4 138.78(2) . . ?
Nb3 Nb2 I5 61.174(16) . . ?
Nb3 Nb2 I6 122.29(2) . 2_656 ?
Nb3 Nb2 I6 62.295(13) . . ?
Nb3 Nb2 I8 119.99(2) . 5_676 ?
Nb3 Nb2 Nb2 65.253(19) . 2_656 ?
Nb3 Nb2 Nb2 59.491(13) . 6_575 ?
Nb3 Nb2 Nb3 92.529(19) . 5_676 ?
O2 Nb2 I4 171.26(3) . . ?
O2 Nb2 I5 94.36(2) . . ?
O2 Nb2 I6 91.70(2) . . ?
O2 Nb2 I6 87.665(19) . 2_656 ?
O2 Nb2 I8 86.385(19) . 5_676 ?
O2 Nb2 Nb2 44.276(16) . 2_656 ?
O2 Nb2 Nb2 45.725(16) . 6_575 ?
O2 Nb2 Nb3 49.145(14) . . ?
O2 Nb2 Nb3 43.384(12) . 5_676 ?
I5 Nb3 I6 92.581(10) . 6_575 ?
I5 Nb3 I6 92.581(10) . . ?
I5 Nb3 I8 176.758(18) . . ?
I5 Nb3 Nb2 119.392(17) . 5_676 ?
I5 Nb3 Nb2 119.392(17) . 2_656 ?
I6 Nb3 I6 172.560(19) . 6_575 ?
I6 Nb3 Nb2 58.888(13) . 2_656 ?
I6 Nb3 Nb2 58.888(13) 6_575 5_676 ?
I6 Nb3 Nb2 113.794(17) 6_575 2_656 ?
I6 Nb3 Nb2 113.794(17) . 5_676 ?
I7 Nb3 I5 92.508(16) . . ?
I7 Nb3 I6 92.562(9) . 6_575 ?
I7 Nb3 I6 92.561(9) . . ?
I7 Nb3 I8 90.735(16) . . ?
I7 Nb3 Nb2 136.551(17) . . ?
I7 Nb3 Nb2 135.817(17) . 5_676 ?
I7 Nb3 Nb2 136.551(17) . 6_575 ?
I7 Nb3 Nb2 135.817(17) . 2_656 ?
I8 Nb3 I6 87.272(10) . 6_575 ?
I8 Nb3 I6 87.271(10) . . ?
I8 Nb3 Nb2 57.872(14) . 2_656 ?
I8 Nb3 Nb2 57.872(14) . 5_676 ?
Nb2 Nb3 I5 60.316(15) . . ?
Nb2 Nb3 I5 60.316(15) 6_575 . ?
Nb2 Nb3 I6 58.852(13) 6_575 6_575 ?
Nb2 Nb3 I6 119.736(18) 6_575 . ?
Nb2 Nb3 I6 119.734(18) . 6_575 ?
Nb2 Nb3 I6 58.853(13) . . ?
Nb2 Nb3 I8 117.036(17) . . ?
Nb2 Nb3 I8 117.036(17) 6_575 . ?
Nb2 Nb3 Nb2 87.473(19) . 5_676 ?
Nb2 Nb3 Nb2 59.19(2) 6_575 5_676 ?
Nb2 Nb3 Nb2 61.02(3) . 6_575 ?
Nb2 Nb3 Nb2 54.91(2) 5_676 2_656 ?
Nb2 Nb3 Nb2 59.19(2) . 2_656 ?
Nb2 Nb3 Nb2 87.473(19) 6_575 2_656 ?
O2 Nb3 I5 91.705(16) . . ?
O2 Nb3 I6 87.247(9) . 6_575 ?
O2 Nb3 I6 87.248(9) . . ?
O2 Nb3 I7 175.79(2) . . ?
O2 Nb3 I8 85.053(15) . . ?
O2 Nb3 Nb2 46.374(13) . . ?
O2 Nb3 Nb2 41.099(12) . 2_656 ?
O2 Nb3 Nb2 41.099(12) . 5_676 ?
O2 Nb3 Nb2 46.374(13) . 6_575 ?
Nb1 O1 Nb1 96.053(17) 2_655 . ?
Nb1 O1 Nb1 96.055(17) 5_665 6_565 ?
Nb1 O1 Nb1 83.947(17) 6_565 . ?
Nb1 O1 Nb1 180.000(13) 6_565 2_655 ?
Nb1 O1 Nb1 180.0 5_665 . ?
Nb1 O1 Nb1 83.945(17) 5_665 2_655 ?
Nb2 O2 Nb2 180.0 . 5_676 ?
Nb2 O2 Nb2 88.55(3) 5_676 2_656 ?
Nb2 O2 Nb2 91.45(3) . 2_656 ?
Nb2 O2 Nb2 88.55(3) . 6_575 ?
Nb2 O2 Nb2 91.45(3) 5_676 6_575 ?
Nb2 O2 Nb2 180.0 6_575 2_656 ?
Nb2 O2 Nb3 84.483(18) 2_656 5_676 ?
Nb2 O2 Nb3 84.483(18) 5_676 5_676 ?
Nb2 O2 Nb3 95.518(18) . 5_676 ?
Nb2 O2 Nb3 84.482(18) 6_575 . ?
Nb2 O2 Nb3 95.517(18) 6_575 5_676 ?
Nb2 O2 Nb3 95.518(18) 2_656 . ?
Nb2 O2 Nb3 84.481(18) . . ?
Nb2 O2 Nb3 95.518(18) 5_676 . ?
Nb3 O2 Nb3 180.0 . 5_676 ?
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
I1 Nb1 2.8491(4) . ?
I1 Nb1 2.8499(4) 2_655 ?
I2 Nb1 2.8262(4) . ?
I2 Nb1 2.8262(4) 6_565 ?
I3 Nb1 2.8265(4) 6_565 ?
I3 Nb1 2.8265(4) . ?
I4 Nb1 2.7943(4) . ?
I4 Nb2 2.9044(6) . ?
I5 Nb2 2.8103(6) 6_575 ?
I5 Nb2 2.8103(6) . ?
I5 Nb3 2.8340(5) . ?
I6 Nb2 2.7585(6) . ?
I6 Nb2 2.9003(6) 2_656 ?
I6 Nb3 2.8536(2) . ?
I7 Nb3 2.7300(5) . ?
I8 Nb2 2.8472(6) 5_676 ?
I8 Nb2 2.8472(6) 2_656 ?
I8 Nb3 2.8358(5) . ?
Nb1 Nb1 3.0423(6) 2_655 ?
Nb1 Nb1 2.7368(6) 6_565 ?
Nb1 O1 2.0461(3) . ?
Nb2 Nb2 2.8726(11) 2_656 ?
Nb2 Nb2 2.8008(11) 6_575 ?
Nb2 Nb3 2.7584(7) . ?
Nb2 Nb3 3.0375(6) 5_676 ?
Nb2 O2 2.0060(5) . ?
Nb3 O2 2.0961(4) . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
21.2912 -3.8342 -4.2867 -0.0235 -0.0179 0.9996
5.1218 13.2029 -11.6602 -0.8521 -0.5215 0.0447
-7.5932 13.6249 -7.6948 -0.7261 -0.4425 -0.5263
-13.1364 7.9029 13.6006 0.5749 -0.4720 -0.6684
12.8953 3.3456 9.9964 0.6406 -0.5308 0.5548
-9.2428 -4.7449 -12.0999 -0.7139 0.5906 -0.3763
14.1509 -7.7983 -13.1476 -0.5417 0.4445 0.7135
17.6837 9.5478 -7.9865 -0.4784 -0.5766 0.6623
-8.9615 15.7372 -3.1981 -0.5045 -0.6139 -0.6071
-3.1675 -10.1798 13.9175 0.9539 0.3001 0.0089
12.7417 -10.1803 6.9191 0.6679 0.2123 0.7133
-4.3522 11.0101 -11.6308 -0.8918 -0.2816 -0.3540
-6.6010 1.9391 -13.9325 -0.9047 0.2505 -0.3447
2.4719 14.5960 9.1436 0.3325 -0.9413 -0.0576
19.6905 7.7782 -3.2236 -0.1539 -0.6029 0.7829
