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#$Date: 2016-03-21 06:36:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178523 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/27/4062763.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_4062763
loop_
_publ_author_name
'Hoogervorst, Wilhelmus J.'
'Goubitz, Kees'
'Fraanje, Jan'
'Lutz, Martin'
'Spek, Anthony L.'
'Ernsting, Jan Meine'
'Elsevier, Cornelis J.'
_publ_section_title
;
Bis(imino)arylrhodium(III) Halide and Methyl Compounds
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049619q
_journal_year                    2004
_chemical_formula_moiety         'C32 H34 Br2 N2 P Rh'
_chemical_formula_sum            'C32 H34 Br2 N2 P Rh'
_chemical_formula_weight         740.31
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 121.8235(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.0455(1)
_cell_length_b                   13.4782(1)
_cell_length_c                   28.5576(2)
_cell_measurement_temperature    150(2)
_cell_volume                     7536.91(8)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.305
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062763
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_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
Rh1 Rh 0.146527(9) 0.107529(12) 0.313195(7) 0.01946(5) Uani 1 1 d . . .
Br11 Br 0.122604(12) -0.063361(17) 0.259817(10) 0.02745(6) Uani 1 1 d . . .
Br21 Br 0.158885(12) 0.194404(18) 0.240336(9) 0.02788(6) Uani 1 1 d . . .
P1 P 0.13879(3) 0.03067(4) 0.38228(2) 0.02242(12) Uani 1 1 d . . .
N11 N 0.25362(10) 0.11759(14) 0.36261(8) 0.0246(4) Uani 1 1 d . . .
N21 N 0.04424(10) 0.15715(13) 0.27261(7) 0.0216(4) Uani 1 1 d . . .
C11 C 0.15814(12) 0.23426(16) 0.34806(9) 0.0237(5) Uani 1 1 d . . .
C21 C 0.09960(13) 0.29122(16) 0.33201(9) 0.0251(5) Uani 1 1 d . . .
C31 C 0.10767(15) 0.38307(17) 0.35716(10) 0.0320(6) Uani 1 1 d . . .
H31 H 0.0689 0.4226 0.3479 0.038 Uiso 1 1 calc R . .
C41 C 0.17309(15) 0.41638(18) 0.39600(11) 0.0370(6) Uani 1 1 d . . .
H41 H 0.1784 0.4789 0.4132 0.044 Uiso 1 1 calc R . .
C51 C 0.23088(15) 0.36040(19) 0.41028(10) 0.0354(6) Uani 1 1 d . . .
H51 H 0.2751 0.3850 0.4363 0.042 Uiso 1 1 calc R . .
C61 C 0.22311(13) 0.26763(17) 0.38583(10) 0.0268(5) Uani 1 1 d . . .
C71 C 0.27463(13) 0.19851(18) 0.39149(9) 0.0277(5) Uani 1 1 d . . .
H71 H 0.3219 0.2119 0.4154 0.033 Uiso 1 1 calc R . .
C81 C 0.03788(13) 0.24324(17) 0.28929(9) 0.0258(5) Uani 1 1 d . . .
H81 H -0.0055 0.2739 0.2741 0.031 Uiso 1 1 calc R . .
C91 C -0.01667(12) 0.10866(18) 0.22540(9) 0.0257(5) Uani 1 1 d . . .
H91 H -0.0094 0.0353 0.2299 0.031 Uiso 1 1 calc R . .
C101 C -0.08314(14) 0.1319(2) 0.22278(12) 0.0389(6) Uani 1 1 d . . .
H10A H -0.0764 0.1232 0.2594 0.058 Uiso 1 1 calc R . .
H10B H -0.1191 0.0868 0.1966 0.058 Uiso 1 1 calc R . .
H10C H -0.0966 0.2006 0.2106 0.058 Uiso 1 1 calc R . .
C111 C -0.02085(14) 0.1380(2) 0.17215(10) 0.0339(6) Uani 1 1 d . . .
H11A H -0.0270 0.2100 0.1670 0.051 Uiso 1 1 calc R . .
H11B H -0.0596 0.1042 0.1410 0.051 Uiso 1 1 calc R . .
H11C H 0.0214 0.1187 0.1742 0.051 Uiso 1 1 calc R . .
C121 C 0.30543(12) 0.05237(19) 0.36103(10) 0.0307(5) Uani 1 1 d . . .
H121 H 0.2810 -0.0063 0.3373 0.037 Uiso 1 1 calc R . .
C131 C 0.35881(15) 0.0147(2) 0.41794(12) 0.0455(7) Uani 1 1 d . . .
H13A H 0.3854 0.0708 0.4413 0.068 Uiso 1 1 calc R . .
H13B H 0.3894 -0.0318 0.4149 0.068 Uiso 1 1 calc R . .
H13C H 0.3362 -0.0192 0.4344 0.068 Uiso 1 1 calc R . .
C141 C 0.33941(14) 0.1082(2) 0.33490(11) 0.0364(6) Uani 1 1 d . . .
H14A H 0.3043 0.1417 0.3013 0.055 Uiso 1 1 calc R . .
H14B H 0.3643 0.0611 0.3257 0.055 Uiso 1 1 calc R . .
H14C H 0.3713 0.1575 0.3610 0.055 Uiso 1 1 calc R . .
C151 C 0.18388(13) 0.09715(18) 0.44791(10) 0.0288(5) Uani 1 1 d . . .
C161 C 0.24825(14) 0.0641(2) 0.49016(10) 0.0350(6) Uani 1 1 d . . .
H161 H 0.2667 0.0042 0.4859 0.042 Uiso 1 1 calc R . .
C171 C 0.28493(17) 0.1190(2) 0.53820(12) 0.0486(8) Uani 1 1 d . . .
H171 H 0.3289 0.0969 0.5664 0.058 Uiso 1 1 calc R . .
C181 C 0.25870(19) 0.2045(2) 0.54557(13) 0.0519(8) Uani 1 1 d . . .
H181 H 0.2842 0.2414 0.5787 0.062 Uiso 1 1 calc R . .
C191 C 0.19508(18) 0.2369(2) 0.50468(12) 0.0442(7) Uani 1 1 d . . .
H191 H 0.1764 0.2954 0.5102 0.053 Uiso 1 1 calc R . .
C201 C 0.15828(16) 0.18506(19) 0.45576(11) 0.0358(6) Uani 1 1 d . . .
H201 H 0.1153 0.2095 0.4273 0.043 Uiso 1 1 calc R . .
C211 C 0.17172(12) -0.09604(17) 0.40330(9) 0.0266(5) Uani 1 1 d . . .
C221 C 0.22104(14) -0.13601(19) 0.39483(10) 0.0343(6) Uani 1 1 d . . .
H221 H 0.2364 -0.0993 0.3750 0.041 Uiso 1 1 calc R . .
C231 C 0.24808(17) -0.2295(2) 0.41530(11) 0.0442(7) Uani 1 1 d . . .
H231 H 0.2832 -0.2550 0.4107 0.053 Uiso 1 1 calc R . .
C241 C 0.22453(16) -0.2852(2) 0.44211(11) 0.0441(7) Uani 1 1 d . . .
H241 H 0.2426 -0.3496 0.4552 0.053 Uiso 1 1 calc R . .
C251 C 0.17454(15) -0.2476(2) 0.45001(11) 0.0413(7) Uani 1 1 d . . .
H251 H 0.1579 -0.2864 0.4682 0.050 Uiso 1 1 calc R . .
C261 C 0.14857(14) -0.15302(19) 0.43134(10) 0.0332(6) Uani 1 1 d . . .
H261 H 0.1150 -0.1268 0.4376 0.040 Uiso 1 1 calc R . .
C271 C 0.05139(13) 0.01039(17) 0.36497(10) 0.0267(5) Uani 1 1 d . . .
C281 C 0.01297(13) -0.05450(18) 0.32114(10) 0.0293(5) Uani 1 1 d . . .
H281 H 0.0316 -0.0791 0.3006 0.035 Uiso 1 1 calc R . .
C291 C -0.05194(14) -0.08357(19) 0.30714(11) 0.0344(6) Uani 1 1 d . . .
H291 H -0.0775 -0.1280 0.2773 0.041 Uiso 1 1 calc R . .
C301 C -0.07965(14) -0.0478(2) 0.33677(12) 0.0364(6) Uani 1 1 d . . .
H301 H -0.1243 -0.0671 0.3271 0.044 Uiso 1 1 calc R . .
C311 C -0.04205(15) 0.0159(2) 0.38034(12) 0.0398(6) Uani 1 1 d . . .
H311 H -0.0609 0.0396 0.4009 0.048 Uiso 1 1 calc R . .
C321 C 0.02320(14) 0.04596(19) 0.39470(11) 0.0329(6) Uani 1 1 d . . .
H321 H 0.0484 0.0905 0.4246 0.039 Uiso 1 1 calc R . .
Rh2 Rh 0.377169(9) 0.773516(13) 0.240440(7) 0.02121(5) Uani 1 1 d . . .
Br12 Br 0.438656(14) 0.606759(18) 0.291238(11) 0.03379(6) Uani 1 1 d . . .
Br22 Br 0.428253(14) 0.84658(2) 0.335715(10) 0.03638(7) Uani 1 1 d . . .
P2 P 0.32271(3) 0.71287(4) 0.15123(3) 0.02584(13) Uani 1 1 d . . .
N12 N 0.28616(10) 0.76505(15) 0.23865(8) 0.0293(5) Uani 1 1 d . . .
N22 N 0.45668(10) 0.83750(14) 0.23510(8) 0.0246(4) Uani 1 1 d . . .
C12 C 0.34151(12) 0.90455(16) 0.21533(9) 0.0247(5) Uani 1 1 d . . .
C22 C 0.38099(12) 0.97165(17) 0.20729(9) 0.0270(5) Uani 1 1 d . . .
C32 C 0.35641(14) 1.06878(18) 0.19135(11) 0.0359(6) Uani 1 1 d . . .
H32 H 0.3819 1.1163 0.1849 0.043 Uiso 1 1 calc R . .
C42 C 0.29439(15) 1.0945(2) 0.18518(11) 0.0414(7) Uani 1 1 d . . .
H42 H 0.2775 1.1600 0.1739 0.050 Uiso 1 1 calc R . .
C52 C 0.25628(14) 1.0270(2) 0.19500(11) 0.0395(7) Uani 1 1 d . . .
H52 H 0.2145 1.0468 0.1912 0.047 Uiso 1 1 calc R . .
C62 C 0.28019(13) 0.93005(19) 0.21041(10) 0.0308(5) Uani 1 1 d . . .
C72 C 0.25185(13) 0.8477(2) 0.22467(10) 0.0338(6) Uani 1 1 d . . .
H72 H 0.2103 0.8538 0.2238 0.041 Uiso 1 1 calc R . .
C82 C 0.44512(13) 0.92901(17) 0.21909(10) 0.0273(5) Uani 1 1 d . . .
H82 H 0.4772 0.9666 0.2152 0.033 Uiso 1 1 calc R . .
C92 C 0.52428(12) 0.79267(18) 0.25313(11) 0.0307(5) Uani 1 1 d . . .
H92 H 0.5201 0.7193 0.2556 0.037 Uiso 1 1 calc R . .
C102 C 0.54672(16) 0.8117(2) 0.21221(14) 0.0442(7) Uani 1 1 d . . .
H10D H 0.5094 0.7945 0.1750 0.066 Uiso 1 1 calc R . .
H10E H 0.5868 0.7708 0.2221 0.066 Uiso 1 1 calc R . .
H10F H 0.5584 0.8819 0.2134 0.066 Uiso 1 1 calc R . .
C112 C 0.57601(14) 0.8303(2) 0.31070(12) 0.0445(7) Uani 1 1 d . . .
H11D H 0.5816 0.9021 0.3095 0.067 Uiso 1 1 calc R . .
H11E H 0.6200 0.7973 0.3242 0.067 Uiso 1 1 calc R . .
H11F H 0.5598 0.8156 0.3355 0.067 Uiso 1 1 calc R . .
C122 C 0.26348(15) 0.6795(2) 0.25793(12) 0.0400(7) Uani 1 1 d . . .
H122 H 0.2921 0.6207 0.2615 0.048 Uiso 1 1 calc R . .
C132 C 0.18897(16) 0.6533(3) 0.21723(15) 0.0553(9) Uani 1 1 d . . .
H13D H 0.1599 0.7089 0.2143 0.083 Uiso 1 1 calc R . .
H13E H 0.1767 0.5942 0.2302 0.083 Uiso 1 1 calc R . .
H13F H 0.1824 0.6398 0.1810 0.083 Uiso 1 1 calc R . .
C142 C 0.2762(2) 0.7032(3) 0.31466(14) 0.0576(9) Uani 1 1 d . . .
H14D H 0.3248 0.7171 0.3401 0.086 Uiso 1 1 calc R . .
H14E H 0.2626 0.6464 0.3282 0.086 Uiso 1 1 calc R . .
H14F H 0.2492 0.7615 0.3122 0.086 Uiso 1 1 calc R . .
C152 C 0.26789(18) 0.8092(2) 0.10309(11) 0.0488(8) Uani 1 1 d . . .
C162 C 0.19869(19) 0.8190(3) 0.08810(13) 0.0615(10) Uani 1 1 d . . .
H162 H 0.1794 0.7715 0.1006 0.074 Uiso 1 1 calc R . .
C172 C 0.1592(2) 0.8975(3) 0.05534(15) 0.0780(13) Uani 1 1 d . . .
H172 H 0.1125 0.9031 0.0440 0.094 Uiso 1 1 calc R . .
C182 C 0.1896(3) 0.9673(3) 0.03961(18) 0.0824(14) Uani 1 1 d . . .
H182 H 0.1627 1.0218 0.0179 0.099 Uiso 1 1 calc R . .
C192 C 0.2545(3) 0.9623(3) 0.05322(14) 0.0792(13) Uani 1 1 d . . .
H192 H 0.2733 1.0123 0.0416 0.095 Uiso 1 1 calc R . .
C202 C 0.2963(2) 0.8785(2) 0.08646(13) 0.0669(11) Uani 1 1 d . . .
H202 H 0.3425 0.8725 0.0963 0.080 Uiso 1 1 calc R . .
C212 C 0.26550(13) 0.6055(2) 0.13301(12) 0.0365(6) Uani 1 1 d . . .
C222 C 0.20897(16) 0.5935(3) 0.08000(13) 0.0527(8) Uani 1 1 d . . .
H222 H 0.1970 0.6438 0.0531 0.063 Uiso 1 1 calc R . .
C232 C 0.16970(18) 0.5064(3) 0.06660(16) 0.0680(12) Uani 1 1 d . . .
H232 H 0.1307 0.4987 0.0305 0.082 Uiso 1 1 calc R . .
C242 C 0.1864(2) 0.4334(3) 0.10402(17) 0.0654(11) Uani 1 1 d . . .
H242 H 0.1590 0.3753 0.0943 0.078 Uiso 1 1 calc R . .
C252 C 0.24312(18) 0.4432(2) 0.15618(17) 0.0552(9) Uani 1 1 d . . .
H252 H 0.2553 0.3914 0.1823 0.066 Uiso 1 1 calc R . .
C262 C 0.28280(15) 0.5290(2) 0.17086(13) 0.0417(7) Uani 1 1 d . . .
H262 H 0.3219 0.5353 0.2070 0.050 Uiso 1 1 calc R . .
C272 C 0.37593(12) 0.66643(17) 0.12625(10) 0.0268(5) Uani 1 1 d . . .
C282 C 0.43355(14) 0.61170(17) 0.16144(11) 0.0322(6) Uani 1 1 d . . .
H282 H 0.4469 0.6040 0.1989 0.039 Uiso 1 1 calc R . .
C292 C 0.47219(15) 0.5679(2) 0.14286(12) 0.0397(6) Uani 1 1 d . . .
H292 H 0.5117 0.5305 0.1675 0.048 Uiso 1 1 calc R . .
C302 C 0.45314(16) 0.5786(3) 0.08862(13) 0.0519(8) Uani 1 1 d . . .
H302 H 0.4799 0.5496 0.0759 0.062 Uiso 1 1 calc R . .
C312 C 0.39521(18) 0.6315(3) 0.05294(13) 0.0652(10) Uani 1 1 d . . .
H312 H 0.3817 0.6381 0.0154 0.078 Uiso 1 1 calc R . .
C322 C 0.35639(15) 0.6750(3) 0.07135(11) 0.0469(7) Uani 1 1 d . . .
H322 H 0.3163 0.7110 0.0464 0.056 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
Rh1 C11 1.923(2) . ?
Rh1 N11 2.104(2) . ?
Rh1 N21 2.1133(19) . ?
Rh1 P1 2.3169(6) . ?
Rh1 Br21 2.5311(3) . ?
Rh1 Br11 2.6545(3) . ?
P1 C271 1.824(2) . ?
P1 C151 1.828(2) . ?
P1 C211 1.837(2) . ?
N11 C71 1.297(3) . ?
N11 C121 1.502(3) . ?
N21 C81 1.292(3) . ?
N21 C91 1.490(3) . ?
C11 C61 1.380(3) . ?
C11 C21 1.403(3) . ?
C21 C31 1.394(3) . ?
C21 C81 1.449(3) . ?
C31 C41 1.393(4) . ?
C31 H31 0.9500 . ?
C41 C51 1.392(4) . ?
C41 H41 0.9500 . ?
C51 C61 1.397(3) . ?
C51 H51 0.9500 . ?
C61 C71 1.450(3) . ?
C71 H71 0.9500 . ?
C81 H81 0.9500 . ?
C91 C111 1.524(3) . ?
C91 C101 1.526(3) . ?
C91 H91 1.0000 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C121 C131 1.518(4) . ?
C121 C141 1.534(3) . ?
C121 H121 1.0000 . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C151 C201 1.393(4) . ?
C151 C161 1.403(4) . ?
C161 C171 1.386(4) . ?
C161 H161 0.9500 . ?
C171 C181 1.368(5) . ?
C171 H171 0.9500 . ?
C181 C191 1.378(5) . ?
C181 H181 0.9500 . ?
C191 C201 1.382(4) . ?
C191 H191 0.9500 . ?
C201 H201 0.9500 . ?
C211 C221 1.389(4) . ?
C211 C261 1.402(3) . ?
C221 C231 1.390(4) . ?
C221 H221 0.9500 . ?
C231 C241 1.372(4) . ?
C231 H231 0.9500 . ?
C241 C251 1.382(4) . ?
C241 H241 0.9500 . ?
C251 C261 1.389(4) . ?
C251 H251 0.9500 . ?
C261 H261 0.9500 . ?
C271 C281 1.395(3) . ?
C271 C321 1.398(3) . ?
C281 C291 1.386(4) . ?
C281 H281 0.9500 . ?
C291 C301 1.388(4) . ?
C291 H291 0.9500 . ?
C301 C311 1.378(4) . ?
C301 H301 0.9500 . ?
C311 C321 1.394(4) . ?
C311 H311 0.9500 . ?
C321 H321 0.9500 . ?
Rh2 C12 1.920(2) . ?
Rh2 N12 2.0739(19) . ?
Rh2 N22 2.1023(19) . ?
Rh2 P2 2.3155(6) . ?
Rh2 Br22 2.5260(3) . ?
Rh2 Br12 2.6450(3) . ?
P2 C272 1.824(2) . ?
P2 C152 1.827(3) . ?
P2 C212 1.839(3) . ?
N12 C72 1.301(3) . ?
N12 C122 1.487(3) . ?
N22 C82 1.293(3) . ?
N22 C92 1.487(3) . ?
C12 C22 1.385(3) . ?
C12 C62 1.388(3) . ?
C22 C32 1.404(3) . ?
C22 C82 1.450(3) . ?
C32 C42 1.389(4) . ?
C32 H32 0.9500 . ?
C42 C52 1.391(4) . ?
C42 H42 0.9500 . ?
C52 C62 1.397(4) . ?
C52 H52 0.9500 . ?
C62 C72 1.451(4) . ?
C72 H72 0.9500 . ?
C82 H82 0.9500 . ?
C92 C112 1.521(4) . ?
C92 C102 1.528(4) . ?
C92 H92 1.0000 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C122 C142 1.521(4) . ?
C122 C132 1.523(4) . ?
C122 H122 1.0000 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C142 H14D 0.9800 . ?
C142 H14E 0.9800 . ?
C142 H14F 0.9800 . ?
C152 C202 1.362(5) . ?
C152 C162 1.423(5) . ?
C162 C172 1.387(5) . ?
C162 H162 0.9500 . ?
C172 C182 1.380(6) . ?
C172 H172 0.9500 . ?
C182 C192 1.335(7) . ?
C182 H182 0.9500 . ?
C192 C202 1.463(5) . ?
C192 H192 0.9500 . ?
C202 H202 0.9500 . ?
C212 C222 1.391(4) . ?
C212 C262 1.391(4) . ?
C222 C232 1.407(5) . ?
C222 H222 0.9500 . ?
C232 C242 1.351(6) . ?
C232 H232 0.9500 . ?
C242 C252 1.376(5) . ?
C242 H242 0.9500 . ?
C252 C262 1.395(4) . ?
C252 H252 0.9500 . ?
C262 H262 0.9500 . ?
C272 C282 1.382(4) . ?
C272 C322 1.389(3) . ?
C282 C292 1.386(4) . ?
C282 H282 0.9500 . ?
C292 C302 1.377(4) . ?
C292 H292 0.9500 . ?
C302 C312 1.376(5) . ?
C302 H302 0.9500 . ?
C312 C322 1.385(4) . ?
C312 H312 0.9500 . ?
C322 H322 0.9500 . ?
