#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/03/7100329.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_7100329
loop_
_publ_author_name
'M.K. Smith'
'A.F. Hill'
_publ_section_title
;
Novel Poly(methimazolyl)borate Complexes of Niobium
and Tantalum
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b415852k
_journal_year                    2005
_chemical_formula_sum            'C31 H33 B Cl2 N6 S3 Sn'
_chemical_formula_weight         786.21
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.09(3)
_cell_angle_beta                 98.22(3)
_cell_angle_gamma                114.39(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1800(18)
_cell_length_b                   10.140(2)
_cell_length_c                   21.540(4)
_cell_measurement_temperature    200(2)
_cell_volume                     1776.8(6)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.470
_cod_database_code               7100329
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.69239(2) 0.73271(2) 0.686836(9) 0.03663(8) Uani 1 1 d . . .
Cl1 Cl 0.59545(16) 0.87730(14) 0.50825(7) 0.0884(3) Uani 1 1 d . . .
C1 C 0.4938(6) 0.8134(5) 0.4294(2) 0.0869(14) Uani 1 1 d . . .
H1A H 0.5158 0.8983 0.4072 0.104 Uiso 1 1 calc R . .
H1B H 0.5374 0.7499 0.4085 0.104 Uiso 1 1 calc R . .
B1 B 1.1312(4) 0.9072(3) 0.83331(15) 0.0318(6) Uani 1 1 d . . .
Cl2 Cl 0.2867(2) 0.7153(2) 0.42081(9) 0.1474(8) Uani 1 1 d . . .
S11 S 0.75473(8) 0.64731(8) 0.78540(3) 0.03669(16) Uani 1 1 d . . .
N11 N 0.9815(3) 0.9125(2) 0.85905(10) 0.0325(5) Uani 1 1 d . . .
C11 C 0.8266(3) 0.8107(3) 0.84009(13) 0.0340(6) Uani 1 1 d . . .
N12 N 0.7335(3) 0.8497(3) 0.87426(12) 0.0441(6) Uani 1 1 d . . .
C12 C 0.9853(4) 1.0177(3) 0.90595(14) 0.0419(7) Uani 1 1 d . . .
H12 H 1.0799 1.1030 0.9280 0.050 Uiso 1 1 calc R . .
C13 C 0.8330(4) 0.9795(4) 0.91527(16) 0.0495(8) Uani 1 1 d . . .
H13 H 0.8002 1.0326 0.9448 0.059 Uiso 1 1 calc R . .
C14 C 0.5569(4) 0.7702(4) 0.86778(19) 0.0631(10) Uani 1 1 d . . .
H14A H 0.5031 0.8227 0.8455 0.095 Uiso 1 1 calc R . .
H14B H 0.5306 0.7638 0.9102 0.095 Uiso 1 1 calc R . .
H14C H 0.5185 0.6707 0.8432 0.095 Uiso 1 1 calc R . .
S21 S 1.05919(9) 0.72406(8) 0.95858(3) 0.03883(16) Uani 1 1 d . . .
N21 N 1.1375(2) 0.7591(2) 0.84058(10) 0.0299(4) Uani 1 1 d . . .
C21 C 1.1046(3) 0.6797(3) 0.88835(13) 0.0308(5) Uani 1 1 d . . .
N22 N 1.1150(3) 0.5522(2) 0.86894(11) 0.0364(5) Uani 1 1 d . . .
C22 C 1.1645(3) 0.6773(3) 0.79169(13) 0.0335(6) Uani 1 1 d . . .
H22 H 1.1882 0.7064 0.7524 0.040 Uiso 1 1 calc R . .
C23 C 1.1518(3) 0.5504(3) 0.80890(14) 0.0390(6) Uani 1 1 d . . .
H23 H 1.1654 0.4740 0.7846 0.047 Uiso 1 1 calc R . .
C24 C 1.0883(5) 0.4348(4) 0.90627(17) 0.0543(8) Uani 1 1 d . . .
H24A H 1.1441 0.4781 0.9508 0.081 Uiso 1 1 calc R . .
H24B H 1.1322 0.3689 0.8889 0.081 Uiso 1 1 calc R . .
H24C H 0.9709 0.3788 0.9040 0.081 Uiso 1 1 calc R . .
S31 S 1.26864(10) 1.24263(9) 0.80218(4) 0.04652(19) Uani 1 1 d . . .
N31 N 1.2885(3) 1.0376(2) 0.87223(11) 0.0327(5) Uani 1 1 d . . .
C31 C 1.3518(3) 1.1774(3) 0.85929(14) 0.0349(6) Uani 1 1 d . . .
N32 N 1.4952(3) 1.2549(3) 0.90161(12) 0.0412(6) Uani 1 1 d . . .
C32 C 1.3958(3) 1.0334(3) 0.92347(14) 0.0418(7) Uani 1 1 d . . .
H32 H 1.3817 0.9499 0.9426 0.050 Uiso 1 1 calc R . .
C33 C 1.5221(4) 1.1663(3) 0.94131(15) 0.0459(7) Uani 1 1 d . . .
H33 H 1.6136 1.1945 0.9752 0.055 Uiso 1 1 calc R . .
C34 C 1.6041(5) 1.4100(3) 0.9054(2) 0.0625(10) Uani 1 1 d . . .
H34A H 1.6089 1.4314 0.8622 0.094 Uiso 1 1 calc R . .
H34B H 1.7138 1.4313 0.9283 0.094 Uiso 1 1 calc R . .
H34C H 1.5626 1.4715 0.9282 0.094 Uiso 1 1 calc R . .
C41 C 0.6602(3) 0.9249(3) 0.71327(14) 0.0392(6) Uani 1 1 d . . .
C42 C 0.7917(4) 1.0615(3) 0.73952(17) 0.0507(8) Uani 1 1 d . . .
H42 H 0.9003 1.0710 0.7456 0.061 Uiso 1 1 calc R . .
C43 C 0.7634(5) 1.1823(4) 0.7566(2) 0.0656(10) Uani 1 1 d . . .
H43 H 0.8531 1.2751 0.7742 0.079 Uiso 1 1 calc R . .
C44 C 0.6070(5) 1.1699(4) 0.74832(19) 0.0646(10) Uani 1 1 d . . .
H44 H 0.5891 1.2542 0.7601 0.078 Uiso 1 1 calc R . .
C45 C 0.4753(4) 1.0355(4) 0.72290(18) 0.0562(9) Uani 1 1 d . . .
H45 H 0.3669 1.0265 0.7177 0.067 Uiso 1 1 calc R . .
C46 C 0.5027(4) 0.9154(4) 0.70538(16) 0.0469(7) Uani 1 1 d . . .
H46 H 0.4121 0.8233 0.6874 0.056 Uiso 1 1 calc R . .
C51 C 0.8896(3) 0.7687(3) 0.63922(13) 0.0390(6) Uani 1 1 d . . .
C52 C 0.9539(4) 0.6671(4) 0.63434(15) 0.0465(7) Uani 1 1 d . . .
H52 H 0.9110 0.5822 0.6532 0.056 Uiso 1 1 calc R . .
C53 C 1.0806(4) 0.6878(4) 0.60210(17) 0.0564(9) Uani 1 1 d . . .
H53 H 1.1236 0.6173 0.5987 0.068 Uiso 1 1 calc R . .
C54 C 1.1425(4) 0.8111(5) 0.57523(18) 0.0618(10) Uani 1 1 d . . .
H54 H 1.2288 0.8258 0.5531 0.074 Uiso 1 1 calc R . .
C55 C 1.0815(4) 0.9130(4) 0.57994(18) 0.0598(9) Uani 1 1 d . . .
H55 H 1.1255 0.9980 0.5612 0.072 Uiso 1 1 calc R . .
C56 C 0.9554(4) 0.8925(4) 0.61204(16) 0.0495(7) Uani 1 1 d . . .
H56 H 0.9138 0.9641 0.6154 0.059 Uiso 1 1 calc R . .
C61 C 0.4654(3) 0.5510(3) 0.64026(13) 0.0372(6) Uani 1 1 d . . .
C62 C 0.3676(4) 0.4573(4) 0.67483(15) 0.0525(8) Uani 1 1 d . . .
H62 H 0.4037 0.4712 0.7196 0.063 Uiso 1 1 calc R . .
C63 C 0.2168(4) 0.3427(4) 0.64509(17) 0.0615(10) Uani 1 1 d . . .
H63 H 0.1509 0.2786 0.6695 0.074 Uiso 1 1 calc R . .
C64 C 0.1637(4) 0.3227(4) 0.58055(16) 0.0530(8) Uani 1 1 d . . .
H64 H 0.0598 0.2458 0.5603 0.064 Uiso 1 1 calc R . .
C65 C 0.2599(4) 0.4134(4) 0.54499(15) 0.0511(8) Uani 1 1 d . . .
H65 H 0.2236 0.3981 0.5001 0.061 Uiso 1 1 calc R . .
C66 C 0.4107(4) 0.5278(3) 0.57475(14) 0.0459(7) Uani 1 1 d . . .
H66 H 0.4768 0.5905 0.5500 0.055 Uiso 1 1 calc R . .
H1 H 1.1092 0.9114 0.7845 0.050 Uiso 1 1 d 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
Sn1 C41 2.121(3) . ?
Sn1 C51 2.128(3) . ?
Sn1 C61 2.140(3) . ?
Sn1 S11 2.4569(10) . ?
Cl1 C1 1.730(5) . ?
C1 Cl2 1.713(5) . ?
B1 N31 1.542(4) . ?
B1 N21 1.550(4) . ?
B1 N11 1.572(4) . ?
S11 C11 1.740(3) . ?
N11 C11 1.337(3) . ?
N11 C12 1.375(4) . ?
C11 N12 1.351(3) . ?
N12 C13 1.370(4) . ?
N12 C14 1.459(4) . ?
C12 C13 1.339(4) . ?
S21 C21 1.690(3) . ?
N21 C21 1.364(3) . ?
N21 C22 1.384(3) . ?
C21 N22 1.361(3) . ?
N22 C23 1.383(4) . ?
N22 C24 1.464(4) . ?
C22 C23 1.341(4) . ?
S31 C31 1.690(3) . ?
N31 C31 1.369(3) . ?
N31 C32 1.387(4) . ?
C31 N32 1.353(4) . ?
N32 C33 1.373(4) . ?
N32 C34 1.459(4) . ?
C32 C33 1.335(4) . ?
C41 C42 1.397(4) . ?
C41 C46 1.393(4) . ?
C42 C43 1.377(5) . ?
C43 C44 1.372(5) . ?
C44 C45 1.383(5) . ?
C45 C46 1.368(5) . ?
C51 C56 1.384(4) . ?
C51 C52 1.385(4) . ?
C52 C53 1.392(5) . ?
C53 C54 1.372(5) . ?
C54 C55 1.365(5) . ?
C55 C56 1.386(5) . ?
C61 C62 1.379(4) . ?
C61 C66 1.389(4) . ?
C62 C63 1.392(5) . ?
C63 C64 1.370(5) . ?
C64 C65 1.373(5) . ?
C65 C66 1.391(4) . ?
