#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:31:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179332 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/29/4322992.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_4322992
loop_
_publ_author_name
'Peggy J. McKarns'
'Mary Jane Heeg'
'Charles H. Winter'
_publ_section_title
;
 Synthesis, Structure, Hydrolysis, and Film Deposition Studies of
 Complexes of the Formula [NbCl4(S2R2)2][NbCl6]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4743
_journal_page_last               4747
_journal_paper_doi               10.1021/ic980150z
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C24 H64 Cl26 Nb6 O2 S8'
_chemical_formula_weight         2120.39
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.8830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.658(2)
_cell_length_b                   14.3090(10)
_cell_length_c                   19.8430(10)
_cell_measurement_reflns_used    5807
_cell_measurement_temperature    295(2)
_cell_volume                     7337.2(8)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens P4/CCD'
_diffrn_measurement_method       'SMART CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_av_sigmaI/netI    0.0896
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            39346
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         0.79
_diffrn_standards_interval_time  '6 hours'
_diffrn_standards_number         '50 frames'
_exptl_absorpt_coefficient_mu    2.107
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_description       plates
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.000078(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.882
_refine_ls_goodness_of_fit_obs   1.023
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         15083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.886
_refine_ls_restrained_S_obs      1.023
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_obs          0.0404
_refine_ls_shift/esd_max         0.530
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0270P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0784
_refine_ls_wR_factor_obs         0.0654
_reflns_number_observed          8135
_reflns_number_total             15086
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980150z_2.cif
_cod_data_source_block           nibb(4)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0270P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0270P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322992
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Nb1 Nb 0.35175(2) 0.52660(3) 0.11819(3) 0.04754(13) Uani 1 d . .
O1 O 0.38828(11) 0.5143(2) 0.0431(2) 0.0430(8) Uani 1 d . .
Cl1 Cl 0.27878(6) 0.47316(11) 0.02586(9) 0.0854(5) Uani 1 d . .
Cl2 Cl 0.43259(5) 0.57989(9) 0.19427(7) 0.0642(4) Uani 1 d . .
Cl3 Cl 0.33163(5) 0.67836(9) 0.07604(8) 0.0654(4) Uani 1 d . .
Cl4 Cl 0.31415(8) 0.53797(13) 0.20282(10) 0.1093(7) Uani 1 d . .
Cl5 Cl 0.38030(6) 0.37437(10) 0.15036(9) 0.0827(5) Uani 1 d . .
Nb2 Nb 0.42340(2) 0.50489(3) -0.01458(2) 0.03693(11) Uani 1 d . .
Cl6 Cl 0.50870(4) 0.50855(8) 0.08530(6) 0.0409(3) Uani 1 d . .
Cl7 Cl 0.35757(5) 0.49816(10) -0.12651(7) 0.0657(4) Uani 1 d . .
Cl8 Cl 0.43262(5) 0.66652(8) -0.02488(7) 0.0550(3) Uani 1 d . .
Cl9 Cl 0.42998(5) 0.34184(8) -0.00967(7) 0.0561(4) Uani 1 d . .
Nb3 Nb 0.13821(2) 0.48838(3) 0.26962(2) 0.04276(12) Uani 1 d . .
O2 O 0.10728(11) 0.4965(2) 0.1585(2) 0.0494(8) Uani 1 d . .
Cl10 Cl 0.17021(5) 0.34319(9) 0.25279(8) 0.0655(4) Uani 1 d . .
Cl11 Cl 0.10199(5) 0.63517(9) 0.26825(8) 0.0678(4) Uani 1 d . .
Cl12 Cl 0.17213(6) 0.47961(11) 0.39376(7) 0.0855(5) Uani 1 d . .
Cl13 Cl 0.06007(5) 0.42096(9) 0.26054(8) 0.0650(4) Uani 1 d . .
Cl14 Cl 0.21084(5) 0.55904(10) 0.26059(9) 0.0753(5) Uani 1 d . .
Nb4 Nb 0.07579(2) 0.50092(3) 0.06446(2) 0.04012(11) Uani 1 d . .
Cl15 Cl -0.01161(4) 0.49267(8) 0.07445(6) 0.0426(3) Uani 1 d . .
Cl16 Cl 0.06549(5) 0.66314(8) 0.05874(7) 0.0594(4) Uani 1 d . .
Cl17 Cl 0.07059(5) 0.33856(8) 0.04932(7) 0.0589(4) Uani 1 d . .
Cl18 Cl 0.14440(5) 0.50943(11) 0.02512(8) 0.0735(4) Uani 1 d . .
Nb5 Nb -0.12504(2) 0.49200(3) 0.26398(2) 0.04319(12) Uani 1 d . .
Cl19 Cl -0.12868(5) 0.59466(9) 0.35662(7) 0.0622(4) Uani 1 d . .
Cl20 Cl -0.09429(5) 0.43926(8) 0.17343(7) 0.0551(4) Uani 1 d . .
Cl21 Cl -0.20479(5) 0.55254(9) 0.18327(7) 0.0601(4) Uani 1 d . .
Cl22 Cl -0.07265(5) 0.38255(9) 0.34860(7) 0.0576(4) Uani 1 d . .
S1 S -0.17613(5) 0.33333(9) 0.22525(7) 0.0514(3) Uani 1 d . .
C1 C -0.2310(2) 0.3310(4) 0.1363(3) 0.064(2) Uani 1 d . .
H1 H -0.2411(2) 0.3950(4) 0.1197(3) 0.077 Uiso 1 calc R .
C2 C -0.2760(2) 0.2805(4) 0.1423(3) 0.093(2) Uani 1 d . .
H2A H -0.2871(9) 0.3109(15) 0.1775(14) 0.112 Uiso 1 calc R .
H2B H -0.2663(4) 0.2172(8) 0.1571(19) 0.112 Uiso 1 calc R .
H2C H -0.3037(5) 0.2807(22) 0.0964(6) 0.112 Uiso 1 calc R .
C3 C -0.2085(2) 0.2827(5) 0.0858(3) 0.104(2) Uani 1 d . .
H3A H -0.1954(14) 0.2224(12) 0.1050(11) 0.125 Uiso 1 calc R .
H3B H -0.1810(10) 0.3199(14) 0.0813(17) 0.125 Uiso 1 calc R .
H3C H -0.2351(4) 0.2752(25) 0.0392(7) 0.125 Uiso 1 calc R .
S2 S -0.19986(5) 0.40469(9) 0.29713(7) 0.0520(4) Uani 1 d . .
C4 C -0.1786(2) 0.3242(4) 0.3753(3) 0.062(2) Uani 1 d . .
H4 H -0.1463(2) 0.2941(4) 0.3776(3) 0.074 Uiso 1 calc R .
C5 C -0.2193(2) 0.2500(4) 0.3651(3) 0.074(2) Uani 1 d . .
H5A H -0.2090(6) 0.2093(13) 0.4062(8) 0.089 Uiso 1 calc R .
H5B H -0.2230(9) 0.2145(14) 0.3225(10) 0.089 Uiso 1 calc R .
H5C H -0.2517(3) 0.2791(4) 0.3599(17) 0.089 Uiso 1 calc R .
C6 C -0.1684(2) 0.3828(4) 0.4429(3) 0.083(2) Uani 1 d . .
H6A H -0.1420(9) 0.4280(16) 0.4464(10) 0.099 Uiso 1 calc R .
H6B H -0.1572(12) 0.3429(5) 0.4845(3) 0.099 Uiso 1 calc R .
H6C H -0.1997(4) 0.4144(18) 0.4403(9) 0.099 Uiso 1 calc R .
S3 S -0.09282(5) 0.65453(9) 0.23138(7) 0.0486(3) Uani 1 d . .
C7 C -0.0844(2) 0.6624(3) 0.1429(2) 0.0500(13) Uani 1 d . .
H7 H -0.0824(2) 0.5994(3) 0.1247(2) 0.060 Uiso 1 calc R .
C8 C -0.0349(2) 0.7153(4) 0.1517(3) 0.068(2) Uani 1 d . .
H8A H -0.0061(2) 0.6844(12) 0.1869(12) 0.081 Uiso 1 calc R .
H8B H -0.0375(5) 0.7780(7) 0.1673(15) 0.081 Uiso 1 calc R .
H8C H -0.0298(6) 0.7171(18) 0.1063(5) 0.081 Uiso 1 calc R .
C9 C -0.1325(2) 0.7109(4) 0.0936(3) 0.074(2) Uani 1 d . .
H9A H -0.1352(6) 0.7714(9) 0.1128(9) 0.089 Uiso 1 calc R .
H9B H -0.1623(2) 0.6742(11) 0.0901(13) 0.089 Uiso 1 calc R .
H9C H -0.1304(6) 0.7178(20) 0.0466(5) 0.089 Uiso 1 calc R .
S4 S -0.03322(5) 0.57306(9) 0.29370(7) 0.0510(3) Uani 1 d . .
C10 C -0.0061(2) 0.6394(4) 0.3795(3) 0.071(2) Uani 1 d . .
H10 H -0.0341(2) 0.6578(4) 0.3961(3) 0.085 Uiso 1 calc R .
C11 C 0.0217(2) 0.7242(4) 0.3693(3) 0.090(2) Uani 1 d . .
H11A H 0.0337(12) 0.7595(13) 0.4133(6) 0.108 Uiso 1 calc R .
H11B H -0.0015(4) 0.7620(13) 0.3315(13) 0.108 Uiso 1 calc R .
H11C H 0.0507(8) 0.7059(4) 0.3564(19) 0.108 Uiso 1 calc R .
C12 C 0.0287(3) 0.5707(5) 0.4317(3) 0.143(4) Uani 1 d . .
H12A H 0.0552(12) 0.5505(27) 0.4142(14) 0.172 Uiso 1 calc R .
H12B H 0.0087(4) 0.5178(17) 0.4362(21) 0.172 Uiso 1 calc R .
H12C H 0.0443(15) 0.6000(12) 0.4779(8) 0.172 Uiso 1 calc R .
Nb6 Nb -0.38333(2) 0.50665(3) 0.38637(2) 0.04301(12) Uani 1 d . .
S5 S -0.41886(5) 0.34577(9) 0.32240(7) 0.0486(3) Uani 1 d . .
C13 C -0.4274(2) 0.3359(3) 0.2258(3) 0.0517(14) Uani 1 d . .
H13 H -0.4275(2) 0.3983(3) 0.2054(3) 0.062 Uiso 1 calc R .
C14 C -0.4782(2) 0.2873(3) 0.1859(3) 0.066(2) Uani 1 d . .
H14A H -0.4823(5) 0.2804(18) 0.1360(4) 0.080 Uiso 1 calc R .
H14B H -0.5062(2) 0.3240(10) 0.1896(13) 0.080 Uiso 1 calc R .
H14C H -0.4783(5) 0.2268(9) 0.2067(10) 0.080 Uiso 1 calc R .
C15 C -0.3808(2) 0.2813(4) 0.2243(3) 0.068(2) Uani 1 d . .
H15A H -0.3814(7) 0.2198(8) 0.2432(15) 0.082 Uiso 1 calc R .
H15B H -0.3497(2) 0.3129(11) 0.2532(13) 0.082 Uiso 1 calc R .
H15C H -0.3820(6) 0.2768(18) 0.1755(3) 0.082 Uiso 1 calc R .
S6 S -0.47683(5) 0.43193(9) 0.32521(7) 0.0535(4) Uani 1 d . .
C16 C -0.5056(2) 0.3690(5) 0.3833(3) 0.080(2) Uani 1 d . .
H16 H -0.4784(2) 0.3508(5) 0.4286(3) 0.096 Uiso 1 calc R .
C17 C -0.5335(3) 0.2837(5) 0.3447(4) 0.106(2) Uani 1 d . .
H17A H -0.5094(4) 0.2425(13) 0.3350(19) 0.127 Uiso 1 calc R .
H17B H -0.5598(10) 0.3018(5) 0.3001(11) 0.127 Uiso 1 calc R .
H17C H -0.5492(13) 0.2521(16) 0.3744(10) 0.127 Uiso 1 calc R .
C18 C -0.5408(3) 0.4401(6) 0.3981(4) 0.145(4) Uani 1 d . .
H18A H -0.5220(6) 0.4969(13) 0.4150(26) 0.174 Uiso 1 calc R .
H18B H -0.5532(16) 0.4163(16) 0.4342(20) 0.174 Uiso 1 calc R .
H18C H -0.5696(10) 0.4523(26) 0.3546(7) 0.174 Uiso 1 calc R .
S7 S -0.32828(5) 0.66222(9) 0.40042(7) 0.0539(4) Uani 1 d . .
C19 C -0.2720(2) 0.6631(4) 0.3700(3) 0.070(2) Uani 1 d . .
H19 H -0.2580(2) 0.5996(4) 0.3733(3) 0.084 Uiso 1 calc R .
C20 C -0.2309(2) 0.7267(5) 0.4181(4) 0.113(3) Uani 1 d . .
H20A H -0.2009(6) 0.7242(23) 0.4046(15) 0.136 Uiso 1 calc R .
H20B H -0.2218(12) 0.7069(18) 0.4674(4) 0.136 Uiso 1 calc R .
H20C H -0.2439(6) 0.7895(6) 0.4132(17) 0.136 Uiso 1 calc R .
C21 C -0.2917(3) 0.6935(5) 0.2928(4) 0.125(3) Uani 1 d . .
H21A H -0.3139(13) 0.6460(14) 0.2635(5) 0.151 Uiso 1 calc R .
H21B H -0.2630(3) 0.7034(29) 0.2771(8) 0.151 Uiso 1 calc R .
H21C H -0.3108(14) 0.7507(17) 0.2881(5) 0.151 Uiso 1 calc R .
S8 S -0.30527(5) 0.58574(9) 0.49319(7) 0.0546(4) Uani 1 d . .
C22 C -0.3215(2) 0.6618(4) 0.5574(3) 0.063(2) Uani 1 d . .
H22 H -0.3572(2) 0.6841(4) 0.5351(3) 0.075 Uiso 1 calc R .
C23 C -0.2854(2) 0.7439(4) 0.5779(3) 0.085(2) Uani 1 d . .
H23A H -0.2951(8) 0.7843(13) 0.6096(15) 0.102 Uiso 1 calc R .
H23B H -0.2873(10) 0.7777(14) 0.5353(3) 0.102 Uiso 1 calc R .
H23C H -0.2506(3) 0.7221(4) 0.6020(17) 0.102 Uiso 1 calc R .
C24 C -0.3174(2) 0.5989(4) 0.6210(3) 0.089(2) Uani 1 d . .
H24A H -0.3396(10) 0.5457(13) 0.6044(4) 0.107 Uiso 1 calc R .
H24B H -0.3276(13) 0.6331(9) 0.6554(9) 0.107 Uiso 1 calc R .
H24C H -0.2823(4) 0.5781(20) 0.6435(12) 0.107 Uiso 1 calc R .
Cl23 Cl -0.41485(5) 0.56139(8) 0.26605(7) 0.0555(3) Uani 1 d . .
Cl24 Cl -0.43141(5) 0.62020(9) 0.42245(7) 0.0574(4) Uani 1 d . .
Cl25 Cl -0.38098(6) 0.40449(9) 0.48193(7) 0.0642(4) Uani 1 d . .
Cl26 Cl -0.30643(5) 0.44251(9) 0.37720(9) 0.0704(4) Uani 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
Cl Cl 0.1484 0.1585 '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_
_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
O1 Nb1 Cl4 178.18(10) . . ?
O1 Nb1 Cl1 85.08(9) . . ?
Cl4 Nb1 Cl1 96.24(7) . . ?
O1 Nb1 Cl3 86.37(9) . . ?
Cl4 Nb1 Cl3 94.89(6) . . ?
Cl1 Nb1 Cl3 89.69(6) . . ?
O1 Nb1 Cl5 85.02(9) . . ?
Cl4 Nb1 Cl5 93.68(6) . . ?
Cl1 Nb1 Cl5 91.30(6) . . ?
Cl3 Nb1 Cl5 171.22(6) . . ?
O1 Nb1 Cl2 83.89(9) . . ?
Cl4 Nb1 Cl2 94.80(7) . . ?
Cl1 Nb1 Cl2 168.94(6) . . ?
Cl3 Nb1 Cl2 88.78(5) . . ?
Cl5 Nb1 Cl2 88.58(5) . . ?
Nb2 O1 Nb1 175.7(2) . . ?
O1 Nb2 Cl7 101.54(10) . . ?
O1 Nb2 Cl9 95.87(10) . . ?
Cl7 Nb2 Cl9 91.22(5) . . ?
O1 Nb2 Cl8 94.85(10) . . ?
Cl7 Nb2 Cl8 91.73(5) . . ?
Cl9 Nb2 Cl8 168.08(5) . . ?
O1 Nb2 Cl6 93.87(10) . . ?
Cl7 Nb2 Cl6 164.59(5) . . ?
Cl9 Nb2 Cl6 87.14(4) . . ?
Cl8 Nb2 Cl6 86.95(4) . . ?
O1 Nb2 Cl6 171.12(10) . 3_665 ?
Cl7 Nb2 Cl6 87.34(4) . 3_665 ?
Cl9 Nb2 Cl6 83.87(4) . 3_665 ?
Cl8 Nb2 Cl6 84.74(4) . 3_665 ?
Cl6 Nb2 Cl6 77.24(4) . 3_665 ?
Nb2 Cl6 Nb2 102.76(4) . 3_665 ?
O2 Nb3 Cl12 179.56(10) . . ?
O2 Nb3 Cl14 86.18(9) . . ?
Cl12 Nb3 Cl14 94.17(6) . . ?
O2 Nb3 Cl13 85.43(9) . . ?
Cl12 Nb3 Cl13 94.22(6) . . ?
Cl14 Nb3 Cl13 171.57(6) . . ?
O2 Nb3 Cl11 85.64(9) . . ?
Cl12 Nb3 Cl11 94.09(6) . . ?
Cl14 Nb3 Cl11 89.23(5) . . ?
Cl13 Nb3 Cl11 89.38(5) . . ?
O2 Nb3 Cl10 86.03(9) . . ?
Cl12 Nb3 Cl10 94.24(6) . . ?
Cl14 Nb3 Cl10 89.65(5) . . ?
Cl13 Nb3 Cl10 90.52(5) . . ?
Cl11 Nb3 Cl10 171.65(6) . . ?
Nb4 O2 Nb3 175.1(2) . . ?
O2 Nb4 Cl18 101.88(10) . . ?
O2 Nb4 Cl16 95.35(10) . . ?
Cl18 Nb4 Cl16 91.83(5) . . ?
O2 Nb4 Cl17 94.87(10) . . ?
Cl18 Nb4 Cl17 91.69(5) . . ?
Cl16 Nb4 Cl17 168.26(5) . . ?
O2 Nb4 Cl15 92.38(10) . . ?
Cl18 Nb4 Cl15 165.74(5) . . ?
Cl16 Nb4 Cl15 86.91(4) . . ?
Cl17 Nb4 Cl15 86.92(4) . . ?
O2 Nb4 Cl15 169.64(10) . 3_565 ?
Cl18 Nb4 Cl15 88.48(5) . 3_565 ?
Cl16 Nb4 Cl15 83.80(4) . 3_565 ?
Cl17 Nb4 Cl15 85.10(4) . 3_565 ?
Cl15 Nb4 Cl15 77.26(4) . 3_565 ?
Nb4 Cl15 Nb4 102.73(4) . 3_565 ?
Cl20 Nb5 Cl22 91.87(5) . . ?
Cl20 Nb5 Cl21 95.90(5) . . ?
Cl22 Nb5 Cl21 154.39(5) . . ?
Cl20 Nb5 Cl19 155.07(5) . . ?
Cl22 Nb5 Cl19 92.52(5) . . ?
Cl21 Nb5 Cl19 90.62(5) . . ?
Cl20 Nb5 S1 78.74(4) . . ?
Cl22 Nb5 S1 76.52(5) . . ?
Cl21 Nb5 S1 81.12(4) . . ?
Cl19 Nb5 S1 126.11(5) . . ?
Cl20 Nb5 S3 81.46(4) . . ?
Cl22 Nb5 S3 125.28(5) . . ?
Cl21 Nb5 S3 80.10(4) . . ?
Cl19 Nb5 S3 75.99(4) . . ?
S1 Nb5 S3 151.03(4) . . ?
Cl20 Nb5 S4 74.60(4) . . ?
Cl22 Nb5 S4 80.62(4) . . ?
Cl21 Nb5 S4 124.97(5) . . ?
Cl19 Nb5 S4 81.93(4) . . ?
S1 Nb5 S4 144.03(4) . . ?
S3 Nb5 S4 45.11(4) . . ?
Cl20 Nb5 S2 123.55(5) . . ?
Cl22 Nb5 S2 81.35(4) . . ?
Cl21 Nb5 S2 74.01(4) . . ?
Cl19 Nb5 S2 81.38(4) . . ?
S1 Nb5 S2 45.06(4) . . ?
S3 Nb5 S2 145.20(4) . . ?
S4 Nb5 S2 154.77(4) . . ?
C1 S1 S2 108.2(2) . . ?
C1 S1 Nb5 117.4(2) . . ?
S2 S1 Nb5 68.82(5) . . ?
C2 C1 C3 112.6(5) . . ?
C2 C1 S1 110.8(4) . . ?
C3 C1 S1 104.2(4) . . ?
C4 S2 S1 100.9(2) . . ?
C4 S2 Nb5 116.9(2) . . ?
S1 S2 Nb5 66.11(5) . . ?
C5 C4 C6 113.8(4) . . ?
C5 C4 S2 109.1(4) . . ?
C6 C4 S2 107.4(4) . . ?
C7 S3 S4 105.2(2) . . ?
C7 S3 Nb5 116.8(2) . . ?
S4 S3 Nb5 67.65(5) . . ?
C9 C7 C8 113.2(4) . . ?
C9 C7 S3 105.2(3) . . ?
C8 C7 S3 109.5(3) . . ?
C10 S4 S3 103.8(2) . . ?
C10 S4 Nb5 117.9(2) . . ?
S3 S4 Nb5 67.23(5) . . ?
C12 C10 C11 113.2(5) . . ?
C12 C10 S4 104.4(4) . . ?
C11 C10 S4 110.5(4) . . ?
Cl23 Nb6 Cl24 91.91(5) . . ?
Cl23 Nb6 Cl25 154.79(5) . . ?
Cl24 Nb6 Cl25 92.26(5) . . ?
Cl23 Nb6 Cl26 93.92(5) . . ?
Cl24 Nb6 Cl26 154.29(5) . . ?
Cl25 Nb6 Cl26 93.02(5) . . ?
Cl23 Nb6 S5 82.15(4) . . ?
Cl24 Nb6 S5 126.18(5) . . ?
Cl25 Nb6 S5 75.36(4) . . ?
Cl26 Nb6 S5 79.46(4) . . ?
Cl23 Nb6 S7 79.60(4) . . ?
Cl24 Nb6 S7 75.86(5) . . ?
Cl25 Nb6 S7 125.48(5) . . ?
Cl26 Nb6 S7 80.61(4) . . ?
S5 Nb6 S7 151.86(4) . . ?
Cl23 Nb6 S6 73.96(4) . . ?
Cl24 Nb6 S6 81.61(5) . . ?
Cl25 Nb6 S6 82.09(5) . . ?
Cl26 Nb6 S6 124.05(5) . . ?
S5 Nb6 S6 45.23(4) . . ?
S7 Nb6 S6 144.42(4) . . ?
Cl23 Nb6 S8 124.22(5) . . ?
Cl24 Nb6 S8 81.48(4) . . ?
Cl25 Nb6 S8 80.99(5) . . ?
Cl26 Nb6 S8 74.54(5) . . ?
S5 Nb6 S8 143.60(4) . . ?
S7 Nb6 S8 44.95(4) . . ?
S6 Nb6 S8 155.49(5) . . ?
C13 S5 S6 105.2(2) . . ?
C13 S5 Nb6 116.9(2) . . ?
S6 S5 Nb6 67.77(5) . . ?
C14 C13 C15 113.0(4) . . ?
C14 C13 S5 109.2(3) . . ?
C15 C13 S5 105.3(3) . . ?
C16 S6 S5 103.9(2) . . ?
C16 S6 Nb6 118.4(2) . . ?
S5 S6 Nb6 67.00(5) . . ?
C17 C16 C18 113.5(6) . . ?
C17 C16 S6 109.6(4) . . ?
C18 C16 S6 104.1(5) . . ?
C19 S7 S8 105.6(2) . . ?
C19 S7 Nb6 119.1(2) . . ?
S8 S7 Nb6 68.13(5) . . ?
C21 C19 C20 113.0(5) . . ?
C21 C19 S7 107.1(4) . . ?
C20 C19 S7 109.1(4) . . ?
C22 S8 S7 103.4(2) . . ?
C22 S8 Nb6 118.0(2) . . ?
S7 S8 Nb6 66.93(5) . . ?
C23 C22 C24 113.1(5) . . ?
C23 C22 S8 110.2(4) . . ?
C24 C22 S8 105.0(4) . . ?
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
Nb1 O1 2.085(3) . ?
Nb1 Cl4 2.274(2) . ?
Nb1 Cl1 2.319(2) . ?
Nb1 Cl3 2.3222(14) . ?
Nb1 Cl5 2.3274(15) . ?
Nb1 Cl2 2.3351(14) . ?
O1 Nb2 1.750(3) . ?
Nb2 Cl7 2.3183(13) . ?
Nb2 Cl9 2.3395(12) . ?
Nb2 Cl8 2.3437(12) . ?
Nb2 Cl6 2.4826(12) . ?
Nb2 Cl6 2.7224(11) 3_665 ?
Cl6 Nb2 2.7225(11) 3_665 ?
Nb3 O2 2.065(3) . ?
Nb3 Cl12 2.3057(14) . ?
Nb3 Cl14 2.3121(14) . ?
Nb3 Cl13 2.3144(13) . ?
Nb3 Cl11 2.3230(14) . ?
Nb3 Cl10 2.3286(14) . ?
O2 Nb4 1.756(3) . ?
Nb4 Cl18 2.2981(13) . ?
Nb4 Cl16 2.3365(13) . ?
Nb4 Cl17 2.3404(13) . ?
Nb4 Cl15 2.4975(11) . ?
Nb4 Cl15 2.6959(12) 3_565 ?
Cl15 Nb4 2.6960(12) 3_565 ?
Nb5 Cl20 2.3689(12) . ?
Nb5 Cl22 2.3743(13) . ?
Nb5 Cl21 2.3796(13) . ?
Nb5 Cl19 2.3832(13) . ?
Nb5 S1 2.6396(14) . ?
Nb5 S3 2.6519(14) . ?
Nb5 S4 2.6599(14) . ?
Nb5 S2 2.6919(14) . ?
S1 C1 1.873(5) . ?
S1 S2 2.043(2) . ?
C1 C2 1.478(7) . ?
C1 C3 1.521(7) . ?
S2 C4 1.852(5) . ?
C4 C5 1.505(7) . ?
C4 C6 1.519(7) . ?
S3 C7 1.854(5) . ?
S3 S4 2.038(2) . ?
C7 C9 1.509(6) . ?
C7 C8 1.519(6) . ?
S4 C10 1.858(5) . ?
C10 C12 1.500(8) . ?
C10 C11 1.489(7) . ?
Nb6 Cl23 2.3642(13) . ?
Nb6 Cl24 2.3665(13) . ?
Nb6 Cl25 2.3768(13) . ?
Nb6 Cl26 2.3823(13) . ?
Nb6 S5 2.6433(13) . ?
Nb6 S7 2.6549(14) . ?
Nb6 S6 2.6582(14) . ?
Nb6 S8 2.6780(14) . ?
S5 C13 1.851(5) . ?
S5 S6 2.039(2) . ?
C13 C14 1.513(6) . ?
C13 C15 1.516(6) . ?
S6 C16 1.852(5) . ?
C16 C17 1.500(7) . ?
C16 C18 1.507(8) . ?
S7 C19 1.859(5) . ?
S7 S8 2.039(2) . ?
C19 C21 1.497(8) . ?
C19 C20 1.503(7) . ?
S8 C22 1.849(5) . ?
C22 C23 1.502(7) . ?
C22 C24 1.521(7) . ?
