#------------------------------------------------------------------------------
#$Date: 2019-10-02 14:51:30 +0300 (Wed, 02 Oct 2019) $
#$Revision: 219029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/06/4060613.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_4060613
loop_
_publ_author_name
'Crossley, Ian R.'
'Hill, Anthony F.'
'Willis, Anthony C.'
_publ_section_title
;
 Metallaboratranes: Tris(methimazolyl)borane Complexes of Rhodium(I)
;
_journal_coden_ASTM              ORGND7
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              289
_journal_page_last               299
_journal_paper_doi               10.1021/om050772+
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety
' C35 H39 B N7 P Rh S3 +, Cl -, 2.53(C H Cl3), 0.3(H2 O) '
_chemical_formula_sum            'C37.53 H42.13 B Cl8.59 N7 O0.3 P Rh S3'
_chemical_formula_weight         1141.32
_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                 112.2130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.9100(12)
_cell_length_b                   9.8725(2)
_cell_length_c                   27.4618(8)
_cell_measurement_temperature    200
_cell_volume                     10770.2(5)
_diffrn_ambient_temperature      200
_exptl_crystal_density_diffrn    1.408
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-02
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        ' C37.53 H42.13 B Cl8.59 N7 O0.30 P Rh S3 '
_cod_database_code               4060613
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Rh1 Rh 0.630711(12) 0.83570(5) 0.55945(2) 0.0343 1.0000 Uani . . . . . .
Cl1 Cl 0.71738(5) 0.2999(2) 0.37745(9) 0.0702 1.0000 Uani . . . . . .
Cl11 Cl 0.6098(3) 0.4250(12) 0.3186(6) 0.1197 0.623(7) Uani D U P . . .
Cl12 Cl 0.6554(2) 0.6210(6) 0.3045(3) 0.1289 0.623(7) Uani D U P . . .
Cl13 Cl 0.64406(12) 0.3761(7) 0.24696(19) 0.1065 0.623(7) Uani D U P . . .
Cl14 Cl 0.6008(5) 0.3802(19) 0.3167(9) 0.1160 0.377(7) Uani D U P . . .
Cl15 Cl 0.6424(3) 0.5307(13) 0.2725(5) 0.1440 0.377(7) Uani D U P . . .
Cl16 Cl 0.6374(2) 0.2419(12) 0.2645(3) 0.1163 0.377(7) Uani D U P . . .
Cl21 Cl 0.5484(3) 0.7944(11) 0.2306(4) 0.1736 0.528(11) Uani D U P . . .
Cl22 Cl 0.5831(2) 0.8160(9) 0.3438(3) 0.1453 0.528(11) Uani D U P . . .
Cl23 Cl 0.5308(3) 0.6248(15) 0.3004(5) 0.2147 0.528(11) Uani D U P . . .
Cl31 Cl 0.69058(9) -0.0260(3) 0.24905(14) 0.1103 1.0000 Uani D U . . . .
Cl32 Cl 0.69569(12) -0.1042(4) 0.35194(18) 0.1387 1.0000 Uani D U . . . .
Cl33 Cl 0.63126(17) 0.0108(8) 0.2646(3) 0.1075 0.455(7) Uani D U P . . .
Cl34 Cl 0.75456(14) 0.0162(6) 0.3382(3) 0.1067 0.545(7) Uani D U P . . .
S1 S 0.65620(4) 0.72657(18) 0.64188(7) 0.0429 1.0000 Uani . . . . . .
S2 S 0.61724(4) 0.95445(18) 0.47896(7) 0.0443 1.0000 Uani . . . . . .
S3 S 0.60690(4) 1.00957(18) 0.59559(8) 0.0473 1.0000 Uani . . . . . .
P1 P 0.57692(4) 0.70042(17) 0.53241(7) 0.0404 1.0000 Uani . . . . . .
N1 N 0.66970(14) 0.6441(5) 0.5152(2) 0.0453 1.0000 Uani D . . . . .
N12 N 0.70451(12) 0.8812(5) 0.6273(2) 0.0377 1.0000 Uani . . . . . .
N15 N 0.72419(14) 0.7580(6) 0.6989(2) 0.0502 1.0000 Uani . . . . . .
N22 N 0.68376(13) 0.9926(5) 0.5349(2) 0.0393 1.0000 Uani . . . . . .
N25 N 0.66779(15) 1.0685(6) 0.4545(2) 0.0460 1.0000 Uani . . . . . .
N32 N 0.66929(12) 1.0924(5) 0.6076(2) 0.0370 1.0000 Uani . . . . . .
N35 N 0.64244(14) 1.2407(6) 0.6358(2) 0.0447 1.0000 Uani . . . . . .
C1 C 0.65438(15) 0.7112(6) 0.5319(3) 0.0372 1.0000 Uani . . . . . .
C2 C 0.6889(2) 0.5750(8) 0.4899(4) 0.0757 1.0000 Uani D . . . . .
C3 C 0.7138(6) 0.667(2) 0.4794(11) 0.121(4) 0.495(12) Uiso D . P . . .
C4 C 0.7031(6) 0.442(2) 0.5163(10) 0.121(4) 0.495(12) Uiso D . P . . .
C5 C 0.6623(6) 0.531(3) 0.4347(8) 0.121(4) 0.495(12) Uiso D . P . . .
C6 C 0.6776(6) 0.4342(19) 0.4723(10) 0.121(4) 0.505(12) Uiso D . P . . .
C7 C 0.6938(7) 0.662(2) 0.4481(9) 0.121(4) 0.505(12) Uiso D . P . . .
C8 C 0.7240(5) 0.556(3) 0.5363(9) 0.121(4) 0.505(12) Uiso D . P . . .
C11 C 0.69601(16) 0.7888(6) 0.6565(3) 0.0392 1.0000 Uani . . . . . .
C13 C 0.73837(16) 0.9096(7) 0.6531(3) 0.0475 1.0000 Uani . . . . . .
C14 C 0.75056(17) 0.8344(8) 0.6966(3) 0.0555 1.0000 Uani . . . . . .
C16 C 0.7247(2) 0.6682(11) 0.7416(4) 0.0817 1.0000 Uani . U . . . .
C21 C 0.65755(16) 1.0066(7) 0.4890(3) 0.0390 1.0000 Uani . . . . . .
C23 C 0.71156(18) 1.0532(8) 0.5281(3) 0.0475 1.0000 Uani . . . . . .
C24 C 0.70181(18) 1.0983(8) 0.4788(3) 0.0505 1.0000 Uani . . . . . .
C26 C 0.6461(2) 1.1058(10) 0.4000(3) 0.0643 1.0000 Uani . . . . . .
C31 C 0.64035(16) 1.1167(6) 0.6141(3) 0.0383 1.0000 Uani . . . . . .
C33 C 0.68995(17) 1.2055(6) 0.6254(3) 0.0434 1.0000 Uani . . . . . .
C34 C 0.67324(19) 1.2948(7) 0.6433(3) 0.0499 1.0000 Uani . . . . . .
C36 C 0.6163(2) 1.3026(8) 0.6502(4) 0.0662 1.0000 Uani . . . . . .
C111 C 0.53803(16) 0.7841(7) 0.4888(3) 0.0441 1.0000 Uani . . . . . .
C112 C 0.53776(17) 0.8416(9) 0.4425(3) 0.0575 1.0000 Uani . . . . . .
C113 C 0.5091(2) 0.9046(9) 0.4079(4) 0.0648 1.0000 Uani . . . . . .
C114 C 0.4805(2) 0.9109(9) 0.4197(4) 0.0652 1.0000 Uani . . . . . .
C115 C 0.48055(18) 0.8559(8) 0.4650(4) 0.0624 1.0000 Uani . . . . . .
C116 C 0.50895(16) 0.7898(7) 0.5004(3) 0.0502 1.0000 Uani . . . . . .
C121 C 0.56474(16) 0.6369(7) 0.5853(3) 0.0460 1.0000 Uani . . . . . .
C122 C 0.5713(2) 0.7142(10) 0.6303(3) 0.0650 1.0000 Uani . . . . . .
C123 C 0.5605(3) 0.6725(13) 0.6688(4) 0.0866 1.0000 Uani . . . . . .
C124 C 0.5437(2) 0.5509(12) 0.6651(4) 0.0815 1.0000 Uani . . . . . .
C125 C 0.5377(2) 0.4730(10) 0.6221(4) 0.0694 1.0000 Uani . . . . . .
C126 C 0.54714(17) 0.5153(7) 0.5817(4) 0.0541 1.0000 Uani . . . . . .
C131 C 0.57692(17) 0.5432(7) 0.4971(3) 0.0475 1.0000 Uani . . . . . .
C132 C 0.60338(17) 0.4520(7) 0.5207(3) 0.0479 1.0000 Uani . . . . . .
C133 C 0.6032(2) 0.3257(7) 0.4987(3) 0.0593 1.0000 Uani . . . . . .
C134 C 0.5770(2) 0.2890(9) 0.4535(4) 0.0726 1.0000 Uani . . . . . .
C135 C 0.5511(3) 0.3773(10) 0.4300(4) 0.0929 1.0000 Uani . . . . . .
C136 C 0.5512(2) 0.5032(9) 0.4520(4) 0.0834 1.0000 Uani . . . . . .
C511 C 0.6479(4) 0.4459(15) 0.3080(6) 0.1034 0.623(7) Uani D U P . . .
C512 C 0.6391(6) 0.3807(18) 0.3063(9) 0.1108 0.377(7) Uani D U P . . .
C521 C 0.5646(5) 0.704(2) 0.2906(6) 0.1909 0.528(11) Uani D U P . . .
C531 C 0.6759(3) 0.0113(16) 0.2964(5) 0.0757 0.455(7) Uani D U P . . .
C532 C 0.7099(3) 0.0159(14) 0.3184(5) 0.0818 0.545(7) Uani D U P . . .
B1 B 0.67582(17) 0.9567(7) 0.5835(3) 0.0366 1.0000 Uani . . . . . .
O1 O 0.5192(6) 0.834(2) 0.6018(9) 0.0976 0.3000 Uani . . P . . .
H31 H 0.7265(6) 0.614(2) 0.4618(11) 0.1445 0.4941 Uiso R . . . . .
H32 H 0.7014(6) 0.743(2) 0.4559(11) 0.1445 0.4941 Uiso R . . . . .
H33 H 0.7299(6) 0.704(2) 0.5134(11) 0.1445 0.4941 Uiso R . . . . .
H41 H 0.7162(6) 0.398(2) 0.4973(10) 0.1445 0.4941 Uiso R . . . . .
H42 H 0.6843(6) 0.382(2) 0.5154(10) 0.1445 0.4941 Uiso R . . . . .
H43 H 0.7182(6) 0.460(2) 0.5536(10) 0.1445 0.4941 Uiso R . . . . .
H51 H 0.6740(6) 0.482(3) 0.4146(8) 0.1445 0.4941 Uiso R . . . . .
H52 H 0.6452(6) 0.470(3) 0.4398(8) 0.1445 0.4941 Uiso R . . . . .
H53 H 0.6509(6) 0.613(3) 0.4145(8) 0.1445 0.4941 Uiso R . . . . .
H61 H 0.6924(6) 0.3944(19) 0.4552(10) 0.1445 0.5059 Uiso R . . . . .
H62 H 0.6538(6) 0.4360(19) 0.4464(10) 0.1445 0.5059 Uiso R . . . . .
H63 H 0.6791(6) 0.3779(19) 0.5033(10) 0.1445 0.5059 Uiso R . . . . .
H71 H 0.7073(7) 0.610(2) 0.4314(9) 0.1445 0.5059 Uiso R . . . . .
H72 H 0.6714(7) 0.686(2) 0.4207(9) 0.1445 0.5059 Uiso R . . . . .
H73 H 0.7061(7) 0.747(2) 0.4644(9) 0.1445 0.5059 Uiso R . . . . .
H81 H 0.7397(5) 0.508(3) 0.5230(9) 0.1445 0.5059 Uiso R . . . . .
H82 H 0.7210(5) 0.501(3) 0.5649(9) 0.1445 0.5059 Uiso R . . . . .
H83 H 0.7335(5) 0.646(3) 0.5505(9) 0.1445 0.5059 Uiso R . . . . .
H131 H 0.75158(16) 0.9760(7) 0.6411(3) 0.0570 1.0000 Uiso R . . . . .
H141 H 0.77433(17) 0.8335(8) 0.7226(3) 0.0623 1.0000 Uiso R . . . . .
H161 H 0.7483(2) 0.6612(11) 0.7682(4) 0.0922 1.0000 Uiso R . . . . .
H162 H 0.7165(2) 0.5763(11) 0.7270(4) 0.0922 1.0000 Uiso R . . . . .
H163 H 0.7098(2) 0.7059(11) 0.7587(4) 0.0922 1.0000 Uiso R . . . . .
H231 H 0.73474(18) 1.0612(8) 0.5557(3) 0.0597 1.0000 Uiso R . . . . .
H241 H 0.71621(18) 1.1445(8) 0.4625(3) 0.0626 1.0000 Uiso R . . . . .
H261 H 0.6600(2) 1.1510(10) 0.3825(3) 0.0770 1.0000 Uiso R . . . . .
H262 H 0.6355(2) 1.0223(10) 0.3799(3) 0.0770 1.0000 Uiso R . . . . .
H263 H 0.6281(2) 1.1694(10) 0.4006(3) 0.0770 1.0000 Uiso R . . . . .
H331 H 0.71298(17) 1.2177(6) 0.6250(3) 0.0510 1.0000 Uiso R . . . . .
H341 H 0.68181(19) 1.3851(7) 0.6592(3) 0.0577 1.0000 Uiso R . . . . .
H361 H 0.6239(2) 1.3944(8) 0.6655(4) 0.0800 1.0000 Uiso R . . . . .
H362 H 0.5952(2) 1.3113(8) 0.6182(4) 0.0800 1.0000 Uiso R . . . . .
H363 H 0.6120(2) 1.2445(8) 0.6768(4) 0.0800 1.0000 Uiso R . . . . .
H1121 H 0.55847(17) 0.8376(9) 0.4341(3) 0.0666 1.0000 Uiso R . . . . .
H1131 H 0.5090(2) 0.9452(9) 0.3745(4) 0.0742 1.0000 Uiso R . . . . .
H1141 H 0.4597(2) 0.9562(9) 0.3948(4) 0.0720 1.0000 Uiso R . . . . .
H1151 H 0.45984(18) 0.8626(8) 0.4733(4) 0.0730 1.0000 Uiso R . . . . .
H1161 H 0.50849(16) 0.7477(7) 0.5332(3) 0.0594 1.0000 Uiso R . . . . .
H1221 H 0.5842(2) 0.8009(10) 0.6347(3) 0.0805 1.0000 Uiso R . . . . .
H1231 H 0.5647(3) 0.7314(13) 0.7003(4) 0.1060 1.0000 Uiso R . . . . .
H1241 H 0.5362(2) 0.5213(12) 0.6937(4) 0.1027 1.0000 Uiso R . . . . .
H1251 H 0.5264(2) 0.3833(10) 0.6195(4) 0.0874 1.0000 Uiso R . . . . .
H1261 H 0.54127(17) 0.4584(7) 0.5493(4) 0.0668 1.0000 Uiso R . . . . .
H1321 H 0.62254(17) 0.4784(7) 0.5536(3) 0.0584 1.0000 Uiso R . . . . .
H1331 H 0.6222(2) 0.2612(7) 0.5158(3) 0.0720 1.0000 Uiso R . . . . .
H1341 H 0.5768(2) 0.1976(9) 0.4377(4) 0.0818 1.0000 Uiso R . . . . .
H1351 H 0.5321(3) 0.3508(10) 0.3969(4) 0.0980 1.0000 Uiso R . . . . .
H1361 H 0.5321(2) 0.5667(9) 0.4345(4) 0.0854 1.0000 Uiso R . . . . .
H5111 H 0.6665(4) 0.4002(15) 0.3373(6) 0.1292 0.6230 Uiso R . . . . .
H5121 H 0.6586(6) 0.3754(18) 0.3408(9) 0.1348 0.3770 Uiso R . . . . .
H5211 H 0.5818(5) 0.638(2) 0.2888(6) 0.2186 0.5291 Uiso R . . . . .
H5311 H 0.6820(3) 0.1025(16) 0.3132(5) 0.1009 0.4545 Uiso R . . . . .
H5321 H 0.7035(3) 0.1083(14) 0.3265(5) 0.1050 0.5455 Uiso R . . . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 . S1 . 2.3684(18) yes
Rh1 . S2 . 2.3725(18) yes
Rh1 . S3 . 2.3962(17) yes
Rh1 . P1 . 2.5233(17) yes
Rh1 . C1 . 1.922(7) yes
Rh1 . B1 . 2.155(7) yes
Cl11 . C511 . 1.778(14) yes
Cl12 . C511 . 1.768(15) yes
Cl13 . C511 . 1.760(14) yes
Cl14 . C512 . 1.770(17) yes
Cl15 . C512 . 1.781(17) yes
Cl16 . C512 . 1.772(17) yes
Cl21 . C521 . 1.768(17) yes
Cl22 . C521 . 1.762(16) yes
Cl23 . C521 . 1.758(17) yes
Cl31 . C531 . 1.685(13) yes
Cl31 . C532 . 1.815(13) yes
Cl32 . C531 . 1.835(13) yes
Cl32 . C532 . 1.745(13) yes
Cl33 . C531 . 1.781(14) yes
Cl34 . C532 . 1.784(13) yes
S1 . C11 . 1.714(7) yes
S2 . C21 . 1.724(7) yes
S3 . C31 . 1.698(7) yes
P1 . C111 . 1.842(7) yes
P1 . C121 . 1.830(8) yes
P1 . C131 . 1.830(7) yes
N1 . C1 . 1.145(8) yes
N1 . C2 . 1.434(9) yes
N12 . C11 . 1.353(9) yes
N12 . C13 . 1.384(8) yes
N12 . B1 . 1.549(9) yes
N15 . C11 . 1.358(9) yes
N15 . C14 . 1.381(10) yes
N15 . C16 . 1.463(11) yes
N22 . C21 . 1.341(8) yes
N22 . C23 . 1.408(9) yes
N22 . B1 . 1.538(9) yes
N25 . C21 . 1.335(9) yes
N25 . C24 . 1.388(9) yes
N25 . C26 . 1.481(10) yes
N32 . C31 . 1.342(8) yes
N32 . C33 . 1.394(8) yes
N32 . B1 . 1.565(8) yes
N35 . C31 . 1.350(8) yes
N35 . C34 . 1.367(9) yes
N35 . C36 . 1.455(9) yes
C2 . C3 . 1.508(17) yes
C2 . C4 . 1.508(17) yes
C2 . C5 . 1.576(17) yes
C2 . C6 . 1.492(17) yes
C2 . C7 . 1.512(17) yes
C2 . C8 . 1.574(16) yes
C3 . C7 . 0.96(3) yes
C3 . C8 . 1.82(3) yes
C3 . H31 . 1.000 no
C3 . H32 . 1.000 no
C3 . H33 . 1.000 no
C4 . H41 . 1.000 no
C4 . H42 . 1.000 no
C4 . H43 . 1.000 no
C5 . H51 . 1.000 no
C5 . H52 . 1.000 no
C5 . H53 . 1.000 no
C6 . H61 . 1.000 no
C6 . H62 . 1.000 no
C6 . H63 . 1.000 no
C7 . H71 . 1.000 no
C7 . H72 . 1.000 no
C7 . H73 . 1.000 no
C8 . H81 . 1.000 no
C8 . H82 . 1.000 no
C8 . H83 . 1.000 no
C13 . C14 . 1.332(11) yes
C13 . H131 . 1.000 no
C14 . H141 . 1.000 no
C16 . H161 . 1.000 no
C16 . H162 . 1.000 no
C16 . H163 . 1.000 no
C23 . C24 . 1.335(11) yes
C23 . H231 . 1.000 no
C24 . H241 . 1.000 no
C26 . H261 . 1.000 no
C26 . H262 . 1.000 no
C26 . H263 . 1.000 no
C33 . C34 . 1.341(10) yes
C33 . H331 . 1.000 no
C34 . H341 . 1.000 no
C36 . H361 . 1.000 no
C36 . H362 . 1.000 no
C36 . H363 . 1.000 no
C111 . C112 . 1.386(11) yes
C111 . C116 . 1.401(10) yes
C112 . C113 . 1.386(11) yes
C112 . H1121 . 1.000 no
C113 . C114 . 1.386(12) yes
C113 . H1131 . 1.000 no
C114 . C115 . 1.354(12) yes
C114 . H1141 . 1.000 no
C115 . C116 . 1.400(11) yes
C115 . H1151 . 1.000 no
C116 . H1161 . 1.000 no
C121 . C122 . 1.388(11) yes
C121 . C126 . 1.401(10) yes
C122 . C123 . 1.370(13) yes
C122 . H1221 . 1.000 no
C123 . C124 . 1.383(15) yes
C123 . H1231 . 1.000 no
C124 . C125 . 1.350(14) yes
C124 . H1241 . 1.000 no
C125 . C126 . 1.381(12) yes
C125 . H1251 . 1.000 no
C126 . H1261 . 1.000 no
C131 . C132 . 1.401(10) yes
C131 . C136 . 1.369(11) yes
C132 . C133 . 1.385(10) yes
C132 . H1321 . 1.000 no
C133 . C134 . 1.373(12) yes
C133 . H1331 . 1.000 no
C134 . C135 . 1.366(13) yes
C134 . H1341 . 1.000 no
C135 . C136 . 1.381(12) yes
C135 . H1351 . 1.000 no
C136 . H1361 . 1.000 no
C511 . H5111 . 1.000 no
C512 . H5121 . 1.000 no
C521 . H5211 . 1.000 no
C531 . H5311 . 1.000 no
C532 . H5321 . 1.000 no
