#------------------------------------------------------------------------------
#$Date: 2018-07-10 12:13:45 +0300 (Tue, 10 Jul 2018) $
#$Revision: 208944 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/03/7100330.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_7100330
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b415852k
_journal_year                    2005
_chemical_formula_sum            'C16 H22 B Cl4 N4 Nb S2'
_chemical_formula_weight         580.01
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.247(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.983(5)
_cell_length_b                   10.429(5)
_cell_length_c                   16.715(5)
_cell_measurement_temperature    200(2)
_cell_volume                     4276(3)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.802
_cod_depositor_comments
;

2018-06-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C32 H44 B2 Cl8 N8 Nb2 S4'
_cod_original_formula_weight         1160.03
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7100330
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_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
Nb1 Nb 0.377563(10) 0.33375(3) 0.824661(16) 0.03187(11) Uani 1 1 d . . .
Cl1 Cl 0.31917(3) 0.23503(9) 0.89971(5) 0.0439(2) Uani 1 1 d . . .
C1 C 0.45747(19) 0.4698(5) 0.8853(3) 0.0693(13) Uani 1 1 d . . .
H1 H 0.4661 0.5308 0.8495 0.083 Uiso 1 1 calc R . .
B1 B 0.40860(15) 0.1396(3) 0.6092(2) 0.0352(7) Uani 1 1 d . . .
H1B1 H 0.4418(16) 0.163(4) 0.659(2) 0.050 Uiso 1 1 d . . .
Cl2 Cl 0.31851(3) 0.52268(8) 0.80155(5) 0.0453(2) Uani 1 1 d . . .
C2 C 0.42480(19) 0.4914(5) 0.9347(3) 0.0733(15) Uani 1 1 d . . .
H2 H 0.4073 0.5698 0.9390 0.088 Uiso 1 1 calc R . .
Cl3 Cl 0.30137(3) 0.25884(7) 0.70393(4) 0.03361(17) Uani 1 1 d . . .
C3 C 0.42212(16) 0.3810(6) 0.9757(3) 0.0724(15) Uani 1 1 d . . .
H3 H 0.4022 0.3691 1.0137 0.087 Uiso 1 1 calc R . .
Cl4 Cl 0.42831(4) 0.06185(9) 0.52281(5) 0.0500(2) Uani 1 1 d . . .
C4 C 0.45320(17) 0.2875(4) 0.9532(2) 0.0621(11) Uani 1 1 d . . .
H4 H 0.4583 0.2013 0.9726 0.074 Uiso 1 1 calc R . .
C5 C 0.47523(14) 0.3451(5) 0.8969(3) 0.0591(11) Uani 1 1 d . . .
H5 H 0.4986 0.3051 0.8710 0.071 Uiso 1 1 calc R . .
C6 C 0.4488(3) -0.2361(6) 0.7611(8) 0.128(3) Uani 1 1 d U . .
H6A H 0.4235 -0.1659 0.7625 0.154 Uiso 1 1 calc R . .
H6B H 0.4343 -0.3187 0.7736 0.154 Uiso 1 1 calc R . .
C7 C 0.4582(4) -0.2391(9) 0.6939(6) 0.135(4) Uani 1 1 d U . .
H7A H 0.4336 -0.1765 0.6553 0.163 Uiso 1 1 calc R . .
H7B H 0.4476 -0.3251 0.6689 0.163 Uiso 1 1 calc R . .
C8 C 0.5070(5) -0.2166(19) 0.6932(9) 0.326(13) Uani 1 1 d U . .
H8A H 0.5070 -0.2555 0.6392 0.391 Uiso 1 1 calc R . .
H8B H 0.5068 -0.1228 0.6838 0.391 Uiso 1 1 calc R . .
S11 S 0.41548(3) 0.11703(8) 0.80895(4) 0.03362(17) Uani 1 1 d . . .
N11 N 0.37448(10) 0.0423(2) 0.64135(15) 0.0339(5) Uani 1 1 d . . .
C11 C 0.37308(11) 0.0365(3) 0.72087(19) 0.0327(6) Uani 1 1 d . . .
N12 N 0.33565(10) -0.0503(3) 0.72371(17) 0.0368(6) Uani 1 1 d . . .
C12 C 0.33593(13) -0.0428(3) 0.5932(2) 0.0404(7) Uani 1 1 d . . .
H12 H 0.3278 -0.0584 0.5343 0.049 Uiso 1 1 calc R . .
C13 C 0.31198(13) -0.0998(3) 0.6436(2) 0.0405(7) Uani 1 1 d . . .
H13 H 0.2839 -0.1625 0.6271 0.049 Uiso 1 1 calc R . .
C14 C 0.32268(15) -0.0868(4) 0.7989(2) 0.0503(9) Uani 1 1 d . . .
H14A H 0.3553 -0.0782 0.8490 0.075 Uiso 1 1 calc R . .
H14B H 0.3101 -0.1759 0.7935 0.075 Uiso 1 1 calc R . .
H14C H 0.2939 -0.0307 0.8048 0.075 Uiso 1 1 calc R . .
S21 S 0.41301(3) 0.41497(8) 0.70841(5) 0.03666(18) Uani 1 1 d . . .
N21 N 0.37116(10) 0.2557(3) 0.57036(15) 0.0361(6) Uani 1 1 d . . .
C21 C 0.36862(13) 0.3661(3) 0.61056(19) 0.0355(6) Uani 1 1 d . . .
N22 N 0.32704(11) 0.4365(3) 0.56054(17) 0.0401(6) Uani 1 1 d . . .
C22 C 0.32905(14) 0.2579(4) 0.4940(2) 0.0428(7) Uani 1 1 d . . .
H22 H 0.3206 0.1916 0.4527 0.051 Uiso 1 1 calc R . .
C23 C 0.30211(14) 0.3683(4) 0.4877(2) 0.0454(8) Uani 1 1 d . . .
H23 H 0.2714 0.3949 0.4416 0.054 Uiso 1 1 calc R . .
C24 C 0.30847(16) 0.5588(4) 0.5827(2) 0.0519(9) Uani 1 1 d . . .
H24A H 0.2770 0.5448 0.6016 0.078 Uiso 1 1 calc R . .
H24B H 0.2979 0.6152 0.5330 0.078 Uiso 1 1 calc R . .
H24C H 0.3380 0.5990 0.6284 0.078 Uiso 1 1 calc R . .
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 C5 2.427(3) . ?
Nb1 C4 2.434(4) . ?
Nb1 C1 2.442(4) . ?
Nb1 Cl3 2.4430(8) . ?
Nb1 Cl2 2.4485(11) . ?
Nb1 C3 2.455(4) . ?
Nb1 C2 2.470(4) . ?
Nb1 Cl1 2.4881(9) . ?
Nb1 S11 2.5137(13) . ?
Nb1 S21 2.5537(10) . ?
C1 C5 1.372(7) . ?
C1 C2 1.384(7) . ?
B1 N21 1.555(5) . ?
B1 N11 1.555(4) . ?
B1 Cl4 1.869(4) . ?
C2 C3 1.353(7) . ?
C3 C4 1.394(7) . ?
C4 C5 1.388(6) . ?
C6 C8 1.168(12) 2_656 ?
C6 C7 1.227(11) . ?
C7 C8 1.292(12) . ?
C7 C8 1.818(14) 2_656 ?
C8 C6 1.168(12) 2_656 ?
C8 C7 1.818(14) 2_656 ?
S11 C11 1.737(3) . ?
N11 C11 1.343(4) . ?
N11 C12 1.381(4) . ?
C11 N12 1.341(4) . ?
N12 C13 1.377(4) . ?
N12 C14 1.455(4) . ?
C12 C13 1.340(5) . ?
S21 C21 1.738(3) . ?
N21 C21 1.346(4) . ?
N21 C22 1.380(4) . ?
C21 N22 1.345(4) . ?
N22 C23 1.373(5) . ?
N22 C24 1.455(5) . ?
C22 C23 1.334(5) . ?
