data_2013084
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m567
_journal_page_last  m569
_publ_section_title
;
A Rh^III^ organometallic complex with a distorted octahedral structure:
(acetonitrile-\kN)dimethyl(1,4,7-trimethyl-1,4,7-triazacyclononane-
\k^3^N)rhodium(III) tetraphenylborate
;
loop_
_publ_author_name
  'Fooladi, Erik'
  'Dalhus, Bj\/orn'
  'R\/omming, Christian'
  'Tilset, Mats'
_chemical_formula_moiety  'C13 H30 N4 Rh + , C24 H20 B -'
_chemical_formula_sum  'C37 H50 B N4 Rh'
_chemical_formula_structural  'C13 H30 N4 Rh + , C24 H20 B -'
_chemical_formula_iupac  '[Rh (C H3)2 (C2 H3 N) (C9 H21 N3)] [B(C6 H5)4]'
_chemical_formula_weight  664.53
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  14.2560(3)
_cell_length_b  16.6074(3)
_cell_length_c  14.6189(3)
_cell_angle_alpha  90
_cell_angle_beta  92.7890(10)
_cell_angle_gamma  90
_cell_volume  3457.00(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.277
_diffrn_ambient_temperature  150(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Rh1 0.296683(5) 0.087162(5) -0.187845(5) 0.01646(2) Uani d . 1 . . Rh
  N1 0.15194(6) 0.09656(6) -0.17165(6) 0.02086(14) Uani d . 1 . . N
  N2 0.28258(6) 0.21633(5) -0.22326(7) 0.02165(15) Uani d . 1 . . N
  N3 0.25207(7) 0.07506(6) -0.33524(6) 0.02287(15) Uani d . 1 . . N
  N4 0.43332(6) 0.08282(6) -0.20910(7) 0.02301(15) Uani d . 1 . . N
  B1 0.16728(7) 0.10662(6) 0.26848(7) 0.01664(15) Uani d . 1 . . B
  C1 0.12077(8) 0.18382(7) -0.18156(10) 0.0286(2) Uani d . 1 . . C
  H1A 0.0903 0.1919 -0.2432 0.034 Uiso calc R 1 . . H
  H1B 0.0739 0.1958 -0.1357 0.034 Uiso calc R 1 . . H
  C2 0.20277(8) 0.24153(7) -0.16852(9) 0.0284(2) Uani d . 1 . . C
  H2A 0.1824 0.2963 -0.1873 0.034 Uiso calc R 1 . . H
  H2B 0.2234 0.2434 -0.1029 0.034 Uiso calc R 1 . . H
  C3 0.25902(9) 0.22485(7) -0.32367(8) 0.0272(2) Uani d . 1 . . C
  H3A 0.2919 0.2725 -0.3473 0.033 Uiso calc R 1 . . H
  H3B 0.1906 0.2339 -0.3335 0.033 Uiso calc R 1 . . H
  C4 0.28693(9) 0.15086(8) -0.37655(8) 0.0283(2) Uani d . 1 . . C
  H4A 0.2613 0.1552 -0.4405 0.034 Uiso calc R 1 . . H
  H4B 0.3562 0.1486 -0.3779 0.034 Uiso calc R 1 . . H
  C5 0.14697(8) 0.07107(8) -0.34039(9) 0.0285(2) Uani d . 1 . . C
  H5A 0.1261 0.0311 -0.3873 0.034 Uiso calc R 1 . . H
  H5B 0.1212 0.1242 -0.3594 0.034 Uiso calc R 1 . . H
  C6 0.10885(7) 0.04775(7) -0.24891(9) 0.0262(2) Uani d . 1 . . C
  H6A 0.0399 0.0555 -0.2516 0.031 Uiso calc R 1 . . H
  H6B 0.1216 -0.0100 -0.2372 0.031 Uiso calc R 1 . . H
  C7 0.11694(9) 0.06524(9) -0.08413(9) 0.0306(2) Uani d . 1 . . C
  H7A 0.0481 0.0648 -0.0877 0.046 Uiso calc R 1 . . H
  H7B 0.1394 0.1000 -0.0335 0.046 Uiso calc R 1 . . H
  H7C 0.1403 0.0104 -0.0737 0.046 Uiso calc R 1 . . H
  C8 0.36653(9) 0.26530(8) -0.19760(10) 0.0320(2) Uani d . 1 . . C
  H8A 0.3515 0.3225 -0.2057 0.048 Uiso calc R 1 . . H
  H8B 0.4178 0.2508 -0.2367 0.048 Uiso calc R 1 . . H
  H8C 0.3859 0.2550 -0.1334 0.048 Uiso calc R 1 . . H
  C9 0.29219(12) 0.00559(9) -0.38258(9) 0.0358(3) Uani d . 1 . . C
  H9A 0.2742 0.0083 -0.4481 0.054 Uiso calc R 1 . . H
  H9B 0.2683 -0.0444 -0.3569 0.054 Uiso calc R 1 . . H
  H9C 0.3608 0.0068 -0.3742 0.054 Uiso calc R 1 . . H
  C10 0.51289(7) 0.08183(7) -0.21665(10) 0.0271(2) Uani d . 1 . . C
  C11 0.61376(8) 0.08169(8) -0.22523(14) 0.0419(4) Uani d . 1 . . C
  H11A 0.6326 0.1312 -0.2559 0.063 Uiso calc R 1 . . H
  H11B 0.6317 0.0349 -0.2614 0.063 Uiso calc R 1 . . H
  H11C 0.6452 0.0789 -0.1642 0.063 Uiso calc R 1 . . H
  C12 0.30220(8) -0.03601(7) -0.15738(8) 0.02548(19) Uani d . 1 . . C
  H12A 0.2806 -0.0669 -0.2115 0.038 Uiso calc R 1 . . H
  H12B 0.2616 -0.0475 -0.1068 0.038 Uiso calc R 1 . . H
  H12C 0.3670 -0.0512 -0.1396 0.038 Uiso calc R 1 . . H
  C13 0.33397(9) 0.10531(9) -0.05126(8) 0.0308(2) Uani d . 1 . . C
  H13A 0.4026 0.1045 -0.0425 0.046 Uiso calc R 1 . . H
  H13B 0.3071 0.0624 -0.0146 0.046 Uiso calc R 1 . . H
  H13C 0.3100 0.1576 -0.0318 0.046 Uiso calc R 1 . . H
  C14 0.15430(6) 0.00851(5) 0.25660(6) 0.01619(13) Uani d . 1 . . C
  C15 0.14865(7) -0.02813(6) 0.16991(7) 0.02044(16) Uani d . 1 . . C
  H15 0.1485 0.0052 0.1171 0.025 Uiso calc R 1 . . H
  C16 0.14320(8) -0.11149(7) 0.15811(9) 0.02563(19) Uani d . 1 . . C
  H16 0.1397 -0.1336 0.0981 0.031 Uiso calc R 1 . . H
  C17 0.14288(8) -0.16235(6) 0.23353(10) 0.0272(2) Uani d . 1 . . C
  H17 0.1372 -0.2190 0.2258 0.033 Uiso calc R 1 . . H
  C18 0.15112(8) -0.12859(6) 0.32064(9) 0.0260(2) Uani d . 1 . . C
  H18 0.1526 -0.1624 0.3731 0.031 Uiso calc R 1 . . H
  C19 0.15718(7) -0.04509(6) 0.33125(7) 0.02066(16) Uani d . 1 . . C
  H19 0.1635 -0.0236 0.3914 0.025 Uiso calc R 1 . . H
  C20 0.11976(7) 0.14283(6) 0.36035(7) 0.01845(14) Uani d . 1 . . C
  C21 0.04392(7) 0.10640(7) 0.40219(7) 0.02191(17) Uani d . 1 . . C
  H21 0.0221 0.0557 0.3799 0.026 Uiso calc R 1 . . H
  C22 -0.00086(8) 0.14167(8) 0.47528(8) 0.0275(2) Uani d . 1 . . C
  H22 -0.0512 0.1144 0.5022 0.033 Uiso calc R 1 . . H
  C23 0.02821(9) 0.21636(8) 0.50855(8) 0.0307(2) Uani d . 1 . . C
  H23 -0.0022 0.2408 0.5578 0.037 Uiso calc R 1 . . H
  C24 0.10244(10) 0.25477(8) 0.46862(9) 0.0308(2) Uani d . 1 . . C
  H24 0.1227 0.3061 0.4904 0.037 Uiso calc R 1 . . H
  C25 0.14753(8) 0.21832(7) 0.39643(8) 0.02485(18) Uani d . 1 . . C
  H25 0.1987 0.2455 0.3708 0.030 Uiso calc R 1 . . H
  C26 0.28173(7) 0.11834(6) 0.27288(7) 0.01767(14) Uani d . 1 . . C
  C27 0.33537(8) 0.11065(7) 0.35563(8) 0.02511(19) Uani d . 1 . . C
  H27 0.3037 0.1060 0.4111 0.030 Uiso calc R 1 . . H
  C28 0.43345(9) 0.10966(9) 0.35942(10) 0.0340(3) Uani d . 1 . . C
  H28 0.4672 0.1039 0.4167 0.041 Uiso calc R 1 . . H
  C29 0.48181(8) 0.11704(8) 0.27948(12) 0.0364(3) Uani d . 1 . . C
  H29 0.5485 0.1169 0.2818 0.044 Uiso calc R 1 . . H
  C30 0.43137(9) 0.12456(8) 0.19647(11) 0.0321(3) Uani d . 1 . . C
  H30 0.4636 0.1295 0.1414 0.038 Uiso calc R 1 . . H
  C31 0.33340(8) 0.12494(7) 0.19360(8) 0.02404(18) Uani d . 1 . . C
  H31 0.3003 0.1298 0.1359 0.029 Uiso calc R 1 . . H
  C32 0.11267(7) 0.15491(6) 0.18310(7) 0.01845(14) Uani d . 1 . . C
  C33 0.02382(7) 0.12904(7) 0.14924(7) 0.02222(17) Uani d . 1 . . C
  H33 -0.0012 0.0809 0.1734 0.027 Uiso calc R 1 . . H
  C34 -0.02946(9) 0.17018(8) 0.08213(8) 0.0283(2) Uani d . 1 . . C
  H34 -0.0892 0.1500 0.0615 0.034 Uiso calc R 1 . . H
  C35 0.00463(10) 0.24084(8) 0.04520(9) 0.0340(3) Uani d . 1 . . C
  H35 -0.0310 0.2693 -0.0009 0.041 Uiso calc R 1 . . H
  C36 0.09157(12) 0.26887(8) 0.07701(10) 0.0373(3) Uani d . 1 . . C
  H36 0.1157 0.3173 0.0527 0.045 Uiso calc R 1 . . H
  C37 0.14466(9) 0.22681(7) 0.14470(9) 0.0294(2) Uani d . 1 . . C
  H37 0.2041 0.2476 0.1652 0.035 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Rh1 0.01368(3) 0.01882(3) 0.01683(3) 0.00017(2) 0.00035(2) 0.00018(2)
  N1 0.0149(3) 0.0239(4) 0.0240(4) -0.0007(3) 0.0027(3) -0.0003(3)
  N2 0.0199(3) 0.0189(3) 0.0259(4) -0.0020(3) -0.0017(3) -0.0003(3)
  N3 0.0257(4) 0.0249(4) 0.0179(3) -0.0032(3) 0.0009(3) -0.0007(3)
  N4 0.0165(3) 0.0245(4) 0.0282(4) 0.0010(3) 0.0022(3) 0.0007(3)
  B1 0.0179(4) 0.0157(4) 0.0164(4) 0.0005(3) 0.0014(3) 0.0002(3)
  C1 0.0199(4) 0.0260(5) 0.0402(6) 0.0053(4) 0.0036(4) 0.0000(4)
  C2 0.0270(5) 0.0219(4) 0.0363(6) 0.0036(4) 0.0017(4) -0.0051(4)
  C3 0.0297(5) 0.0243(5) 0.0271(5) -0.0035(4) -0.0038(4) 0.0072(4)
  C4 0.0346(5) 0.0312(5) 0.0192(4) -0.0042(4) 0.0015(4) 0.0044(4)
  C5 0.0268(5) 0.0315(5) 0.0262(5) -0.0069(4) -0.0096(4) 0.0008(4)
  C6 0.0178(4) 0.0272(5) 0.0332(5) -0.0056(3) -0.0025(4) 0.0006(4)
  C7 0.0256(5) 0.0362(6) 0.0309(5) -0.0009(4) 0.0119(4) 0.0026(5)
  C8 0.0291(5) 0.0253(5) 0.0408(7) -0.0095(4) -0.0066(5) 0.0004(5)
  C9 0.0494(8) 0.0329(6) 0.0257(5) -0.0017(5) 0.0071(5) -0.0074(4)
  C10 0.0173(4) 0.0221(4) 0.0421(6) 0.0001(3) 0.0035(4) -0.0016(4)
  C11 0.0161(4) 0.0267(6) 0.0835(12) -0.0019(4) 0.0098(5) -0.0054(6)
  C12 0.0241(4) 0.0249(5) 0.0276(5) 0.0036(4) 0.0031(4) 0.0049(4)
  C13 0.0308(5) 0.0424(7) 0.0187(4) -0.0010(5) -0.0035(4) -0.0023(4)
  C14 0.0150(3) 0.0152(3) 0.0184(3) 0.0007(2) 0.0015(3) 0.0004(3)
  C15 0.0230(4) 0.0185(4) 0.0197(4) 0.0022(3) -0.0002(3) -0.0020(3)
  C16 0.0258(4) 0.0203(4) 0.0304(5) 0.0026(3) -0.0027(4) -0.0080(4)
  C17 0.0235(4) 0.0151(4) 0.0433(6) 0.0011(3) 0.0047(4) -0.0018(4)
  C18 0.0270(4) 0.0177(4) 0.0341(5) 0.0047(3) 0.0094(4) 0.0069(4)
  C19 0.0232(4) 0.0184(4) 0.0207(4) 0.0034(3) 0.0042(3) 0.0036(3)
  C20 0.0197(3) 0.0185(4) 0.0173(4) 0.0037(3) 0.0012(3) -0.0004(3)
  C21 0.0212(4) 0.0244(4) 0.0204(4) 0.0037(3) 0.0037(3) 0.0005(3)
  C22 0.0266(5) 0.0348(6) 0.0216(4) 0.0098(4) 0.0070(4) 0.0025(4)
  C23 0.0366(6) 0.0355(6) 0.0201(4) 0.0176(5) 0.0031(4) -0.0035(4)
  C24 0.0395(6) 0.0245(5) 0.0281(5) 0.0098(4) -0.0011(4) -0.0087(4)
  C25 0.0290(5) 0.0193(4) 0.0263(5) 0.0030(3) 0.0023(4) -0.0040(3)
  C26 0.0195(3) 0.0149(3) 0.0187(4) -0.0012(3) 0.0019(3) -0.0023(3)
  C27 0.0245(4) 0.0283(5) 0.0222(4) 0.0038(4) -0.0028(3) -0.0064(4)
  C28 0.0247(5) 0.0337(6) 0.0425(7) 0.0052(4) -0.0106(5) -0.0152(5)
  C29 0.0188(4) 0.0264(5) 0.0639(9) -0.0028(4) 0.0025(5) -0.0124(6)
  C30 0.0255(5) 0.0244(5) 0.0478(7) -0.0031(4) 0.0164(5) -0.0004(5)
  C31 0.0244(4) 0.0226(4) 0.0257(5) -0.0012(3) 0.0077(3) 0.0008(3)
  C32 0.0219(4) 0.0155(3) 0.0180(4) 0.0017(3) 0.0014(3) 0.0006(3)
  C33 0.0205(4) 0.0246(4) 0.0215(4) 0.0028(3) 0.0000(3) 0.0028(3)
  C34 0.0274(5) 0.0346(6) 0.0226(5) 0.0103(4) -0.0025(4) -0.0001(4)
  C35 0.0436(7) 0.0328(6) 0.0252(5) 0.0169(5) -0.0013(5) 0.0066(4)
  C36 0.0505(8) 0.0236(5) 0.0378(7) 0.0046(5) 0.0012(6) 0.0138(5)
  C37 0.0348(5) 0.0191(4) 0.0338(6) -0.0020(4) -0.0019(4) 0.0066(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Rh1 N1 . 2.0942(8) yes
  Rh1 N2 . 2.2135(9) yes
  Rh1 N3 . 2.2258(9) yes
  Rh1 N4 . 1.9888(9) yes
  Rh1 C12 . 2.0941(11) yes
  Rh1 C13 . 2.0633(12) yes
  N1 C7 . 1.4895(15) ?
  N1 C6 . 1.4976(15) ?
  N1 C1 . 1.5205(15) ?
  N2 C8 . 1.4802(14) ?
  N2 C2 . 1.4828(15) ?
  N2 C3 . 1.4965(15) ?
  N3 C9 . 1.4750(17) ?
  N3 C4 . 1.4918(15) ?
  N3 C5 . 1.4980(15) ?
  N4 C10 . 1.1451(13) ?
  B1 C26 . 1.6414(14) ?
  B1 C20 . 1.6472(14) ?
  B1 C32 . 1.6470(14) ?
  B1 C14 . 1.6480(14) ?
  C1 C2 . 1.5165(17) ?
  C1 H1A . 0.9900 ?
  C1 H1B . 0.9900 ?
  C2 H2A . 0.9900 ?
  C2 H2B . 0.9900 ?
  C3 C4 . 1.5152(19) ?
  C3 H3A . 0.9900 ?
  C3 H3B . 0.9900 ?
  C4 H4A . 0.9900 ?
  C4 H4B . 0.9900 ?
  C5 C6 . 1.5181(18) ?
  C5 H5A . 0.9900 ?
  C5 H5B . 0.9900 ?
  C6 H6A . 0.9900 ?
  C6 H6B . 0.9900 ?
  C7 H7A . 0.9800 ?
  C7 H7B . 0.9800 ?
  C7 H7C . 0.9800 ?
  C8 H8A . 0.9800 ?
  C8 H8B . 0.9800 ?
  C8 H8C . 0.9800 ?
  C9 H9A . 0.9800 ?
  C9 H9B . 0.9800 ?
  C9 H9C . 0.9800 ?
  C10 C11 . 1.4495(16) ?
  C11 H11A . 0.9800 ?
  C11 H11B . 0.9800 ?
  C11 H11C . 0.9800 ?
  C12 H12A . 0.9800 ?
  C12 H12B . 0.9800 ?
  C12 H12C . 0.9800 ?
  C13 H13A . 0.9800 ?
  C13 H13B . 0.9800 ?
  C13 H13C . 0.9800 ?
  C14 C15 . 1.4046(14) ?
  C14 C19 . 1.4073(13) ?
  C15 C16 . 1.3968(15) ?
  C15 H15 . 0.9500 ?
  C16 C17 . 1.3891(18) ?
  C16 H16 . 0.9500 ?
  C17 C18 . 1.3912(19) ?
  C17 H17 . 0.9500 ?
  C18 C19 . 1.3975(15) ?
  C18 H18 . 0.9500 ?
  C19 H19 . 0.9500 ?
  C20 C21 . 1.4048(15) ?
  C20 C25 . 1.4093(15) ?
  C21 C22 . 1.3995(15) ?
  C21 H21 . 0.9500 ?
  C22 C23 . 1.388(2) ?
  C22 H22 . 0.9500 ?
  C23 C24 . 1.388(2) ?
  C23 H23 . 0.9500 ?
  C24 C25 . 1.3998(16) ?
  C24 H24 . 0.9500 ?
  C25 H25 . 0.9500 ?
  C26 C27 . 1.4051(15) ?
  C26 C31 . 1.4074(14) ?
  C27 C28 . 1.3967(17) ?
  C27 H27 . 0.9500 ?
  C28 C29 . 1.391(2) ?
  C28 H28 . 0.9500 ?
  C29 C30 . 1.386(2) ?
  C29 H29 . 0.9500 ?
  C30 C31 . 1.3953(17) ?
  C30 H30 . 0.9500 ?
  C31 H31 . 0.9500 ?
  C32 C33 . 1.4046(15) ?
  C32 C37 . 1.4049(15) ?
  C33 C34 . 1.3906(15) ?
  C33 H33 . 0.9500 ?
  C34 C35 . 1.389(2) ?
  C34 H34 . 0.9500 ?
  C35 C36 . 1.383(2) ?
  C35 H35 . 0.9500 ?
  C36 C37 . 1.4026(18) ?
  C36 H36 . 0.9500 ?
  C37 H37 . 0.9500 ?