#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012517.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_2012517
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m133
_journal_page_last  m134
_publ_section_title
;
Bis[\m-2-(ethylammoniomethyl)-3,5-dimethylpyrazolato-\k^2^N^1^:N^2^]
bis[(\h^4^-1,5-cyclooctadiene)rhodium(I)] dichloride dichloromethane
methanol solvate
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  "Esquius, Gl\`oria"
  'Pons, Josefina'
  "Y\'a\~nez, Ram\'on"
  'Ros, Josep'
  'Solans, Xavier'
  "Font-Bardia, Merc\`e"
_chemical_formula_moiety  'C32 H54 N6 Rh2 2+ , 2Cl - , C H2 Cl2 , C H4 O'
_chemical_formula_sum  'C34 H60 Cl4 N6 O Rh2'
_chemical_formula_iupac  '[Rh2 (C8 H12)2 (C8 H15 N3)2] Cl2 , CH2Cl2 , CH3OH'
_chemical_formula_weight  916.52
_symmetry_cell_setting  'monoclinic'
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'
_cell_length_a  12.587(3)
_cell_length_b  25.762(9)
_cell_length_c  13.240(13)
_cell_angle_alpha  90
_cell_angle_beta  108.24(3)
_cell_angle_gamma  90
_cell_volume  4078(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.492
_diffrn_ambient_temperature  293(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
  Rh  .368702(14)  .012875(6)  .223891(13)  .03982(6) Uani d . 1 . . Rh
  Cl1  .29491(6)  .24395(3)  .19975(6)  .06726(19) Uani d . 1 . . Cl
  N1  .45771(15)  .06334(7)  .34608(14)  .0405(4) Uani d . 1 . . N
  N2  .57245(15)  .06280(7)  .37158(14)  .0403(4) Uani d . 1 . . N
  C1  .2320(2)  -.01485(11)  .0936(2)  .0600(7) Uani d . 1 . . C
  H1  .2340  .0165  .0594  .072 Uiso calc R 1 . . H
  C2  .3204(3)  -.04776(9)  .1084(2)  .0565(6) Uani d . 1 . . C
  H2  .3797  -.0372  .0854  .068 Uiso calc R 1 . . H
  C3  .3272(3)  -.10054(11)  .1604(2)  .0823(10) Uani d . 1 . . C
  H3  .2567  -.1183  .1284  .099 Uiso calc R 1 . . H
  H3A  .3849  -.1205  .1437  .099 Uiso calc R 1 . . H
  C4  .3511(4)  -.10107(12)  .2772(3)  .0850(10) Uani d . 1 . . C
  H4  .4211  -.1193  .3088  .102 Uiso calc R 1 . . H
  H4A  .2928  -.1208  .2934  .102 Uiso calc R 1 . . H
  C5  .3592(3)  -.04897(10)  .3291(2)  .0563(6) Uani d . 1 . . C
  H5  .4290  -.0382  .3727  .094(11) Uiso calc R 1 . . H
  C6  .2704(2)  -.01616(11)  .3163(2)  .0570(6) Uani d . 1 . . C
  H6  .2835  .0153  .3525  .068 Uiso calc R 1 . . H
  C7  .1537(3)  -.02780(19)  .2476(4)  .0992(13) Uani d . 1 . . C
  H7  .1036  -.0035  .2656  .119 Uiso calc R 1 . . H
  H7A  .1341  -.0623  .2655  .119 Uiso calc R 1 . . H
  C8  .1320(3)  -.02559(18)  .1284(4)  .1025(14) Uani d . 1 . . C
  H8  .0999  -.0585  .0980  .123 Uiso calc R 1 . . H
  H8A  .0766  .0011  .0992  .123 Uiso calc R 1 . . H
  C9  .42690(19)  .10732(8)  .38193(17)  .0410(5) Uani d . 1 . . C
  C10  .52276(19)  .13607(8)  .43372(17)  .0434(5) Uani d . 1 . . C
  C11  .61203(19)  .10682(8)  .42437(17)  .0406(5) Uani d . 1 . . C
  C12  .3068(2)  .12061(10)  .3610(2)  .0533(6) Uani d . 1 . . C
  H12  .3000  .1569  .3747  .064 Uiso calc R 1 . . H
  H12A  .2770  .1004  .4068  .064 Uiso calc R 1 . . H
  H12B  .2660  .1131  .2882  .064 Uiso calc R 1 . . H
  C13  .7344(2)  .11906(10)  .4646(2)  .0557(6) Uani d . 1 . . C
  H13  .7758  .0914  .4459  .067 Uiso calc R 1 . . H
  H13A  .7574  .1228  .5405  .067 Uiso calc R 1 . . H
  H13B  .7484  .1508  .4330  .067 Uiso calc R 1 . . H
  C14  .5282(2)  .18736(8)  .48681(18)  .0478(5) Uani d . 1 . . C
  H14  .5994  .1904  .5426  .057 Uiso calc R 1 . . H
  H14A  .4695  .1891  .5198  .057 Uiso calc R 1 . . H
  N15  .51556(17)  .23207(7)  .41161(16)  .0456(4) Uani d D 1 . . N
  H15  .4514(16)  .2245(13)  .3597(19)  .090(11) Uiso d D 1 . . H
  H15A  .5720(16)  .2359(10)  .384(2)  .053(8) Uiso d D 1 . . H
  C16  .5197(3)  .28334(9)  .4674(2)  .0615(7) Uani d . 1 . . C
  H16  .5900  .2863  .5245  .074 Uiso calc R 1 . . H
  H16A  .4594  .2850  .4984  .074 Uiso calc R 1 . . H
  C17  .50856(13)  .32941(6)  .38751(13)  .0768(9) Uani d . 1 . . C
  H17  .4460  .3233  .3250  .092 Uiso calc R 1 . . H
  H17A  .5757  .3320  .3680  .092 Uiso calc R 1 . . H
  H17B  .4971  .3612  .4205  .092 Uiso calc R 1 . . H
  Cl2  -.01624(13)  .10663(6)  .13856(13)  .1601(6) Uani d R 1 . . Cl
  C18  .00000  .14419(6)  .25000  .137(3) Uani d SRD 1 . . C
  H18  -.0630  .1732  .2436  .164 Uiso d RD 1 . . H
  O1  .37938(13)  .23918(6)  .68000(13)  .152(4) Uani d PR  .50 . . O
  C19  .30026(13)  .24245(6)  .58611(13)  .198(9) Uani d PR  .50 . . C
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
  Rh  .04882(11)  .03469(9)  .03230(9)  -.00783(7)  .00743(6)  -.00179(7)
  Cl1  .0550(4)  .0763(5)  .0596(4)  .0027(3)  .0022(3)  -.0055(3)
  N1  .0445(9)  .0367(9)  .0352(9)  -.0048(7)  .0051(7)  -.0039(7)
  N2  .0483(10)  .0362(9)  .0339(9)  .0000(7)  .0092(7)  -.0044(7)
  C1  .0712(17)  .0527(14)  .0415(12)  -.0145(13)  -.0033(11)  -.0058(11)
  C2  .0790(18)  .0432(13)  .0430(12)  -.0175(12)  .0129(12)  -.0118(10)
  C3  .123(3)  .0414(14)  .0623(19)  -.0038(16)  -.0003(18)  -.0068(13)
  C4  .139(3)  .0491(16)  .083(2)  -.0006(18)  .058(2)  .0145(15)
  C5  .0746(17)  .0503(14)  .0424(12)  -.0150(13)  .0158(12)  .0066(11)
  C6  .0723(17)  .0546(15)  .0485(13)  -.0163(13)  .0253(12)  -.0035(12)
  C7  .0619(19)  .116(3)  .114(3)  -.0118(19)  .020(2)  .041(3)
  C8  .0613(19)  .126(3)  .107(3)  -.029(2)  .0061(19)  -.046(3)
  C9  .0501(12)  .0382(11)  .0351(10)  .0007(9)  .0138(9)  -.0019(9)
  C10  .0556(13)  .0337(10)  .0353(11)  -.0009(9)  .0062(9)  -.0033(9)
  C11  .0453(12)  .0357(10)  .0357(10)  -.0032(9)  .0051(9)  -.0006(8)
  C12  .0503(13)  .0510(14)  .0586(15)  .0044(11)  .0171(11)  -.0021(12)
  C13  .0510(13)  .0467(13)  .0618(15)  -.0061(11)  .0066(12)  -.0033(12)
  C14  .0633(14)  .0347(10)  .0406(12)  .0008(10)  .0094(10)  -.0041(9)
  N15  .0500(11)  .0337(9)  .0450(10)  -.0007(8)  .0035(9)  -.0076(8)
  C16  .0778(18)  .0372(11)  .0615(16)  .0040(12)  .0103(13)  -.0104(12)
  C17  .086(2)  .0435(14)  .078(2)  .0089(14)  -.0060(16)  -.0054(14)
  Cl2  .1539(13)  .1841(16)  .1469(13)  .0076(11)  .0535(11)  .0206(11)
  C18  .105(5)  .094(4)  .192(9)  .000  .021(5)  .000
  O1  .171(8)  .115(5)  .222(10)  -.042(5)  .137(8)  -.043(6)
  C19  .225(18)  .117(9)  .33(2)  .000(10)  .209(19)  -.018(14)
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
  Rh N2 2_655 2.095(2) yes
  Rh N1 . 2.104(2) yes
  Rh C6 . 2.129(3) yes
  Rh C2 . 2.137(2) yes
  Rh C1 . 2.142(3) yes
  Rh C5 . 2.144(3) yes
  Rh Rh 2_655 3.1579(9) yes
  N1 C9 . 1.332(3) ?
  N1 N2 . 1.377(3) yes
  N2 C11 . 1.343(3) ?
  N2 Rh 2_655 2.095(2) ?
  C1 C2 . 1.364(4) yes
  C1 C8 . 1.496(5) ?
  C1 H1 .  .9300 ?
  C2 C3 . 1.515(4) ?
  C2 H2 .  .9300 ?
  C3 C4 . 1.481(5) ?
  C3 H3 .  .9700 ?
  C3 H3A .  .9700 ?
  C4 C5 . 1.496(4) ?
  C4 H4 .  .9700 ?
  C4 H4A .  .9700 ?
  C5 C6 . 1.369(4) yes
  C5 H5 .  .9300 ?
  C6 C7 . 1.496(5) ?
  C6 H6 .  .9300 ?
  C7 C8 . 1.516(6) ?
  C7 H7 .  .9700 ?
  C7 H7A .  .9700 ?
  C8 H8 .  .9700 ?
  C8 H8A .  .9700 ?
  C9 C10 . 1.399(3) ?
  C9 C12 . 1.489(3) ?
  C10 C11 . 1.390(3) ?
  C10 C14 . 1.488(3) ?
  C11 C13 . 1.497(3) ?
  C12 H12 .  .9600 ?
  C12 H12A .  .9600 ?
  C12 H12B .  .9600 ?
  C13 H13 .  .9600 ?
  C13 H13A .  .9600 ?
  C13 H13B .  .9600 ?
  C14 N15 . 1.498(3) ?
  C14 H14 .  .9700 ?
  C14 H14A .  .9700 ?
  N15 C16 . 1.506(3) ?
  N15 H15 .  .903(10) ?
  N15 H15A .  .904(10) ?
  C16 C17 . 1.567(3) ?
  C16 H16 .  .9700 ?
  C16 H16A .  .9700 ?
  C17 H17 .  .9600 ?
  C17 H17A .  .9600 ?
  C17 H17B .  .9600 ?
  Cl2 C18 . 1.7223 ?
  C18 Cl2 2 1.722(3) ?
  C18 H18 . 1.0741 ?
  O1 C19 . 1.3301 ?