#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/17/2001798.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001798
loop_
_publ_author_name
'Swarts, J. C.'
'Vosloo, T. G.'
'Leipoldt, J. G.'
'Lamprecht, G. J.'
_publ_section_title
;Structure of
 (η⁴-1,5-cyclooctadiene)(1-ferrocenyl-1,3-butanedionato-κ²O,O')rhodium(I)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              760
_journal_page_last               763
_journal_paper_doi               10.1107/S0108270192009569
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C22 H25 Fe O2 Rh'
_chemical_formula_weight         480.2
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                70.621(8)
_cell_angle_beta                 68.538(8)
_cell_angle_gamma                66.049(7)
_cell_formula_units_Z            4
_cell_length_a                   11.6580(10)
_cell_length_b                   13.0010(10)
_cell_length_c                   15.251(2)
_cell_volume                     1919.8(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.615
_exptl_crystal_density_diffrn    1.66
_exptl_crystal_density_meas      1.63
_exptl_crystal_F_000             976
_cod_data_source_file            li9126.cif
_cod_data_source_block           li9126_structure_1_of_1
_cod_original_cell_volume        1919.8(3)
_cod_original_formula_sum        'C22 H25 Fe1 O2 Rh1'
_cod_database_code               2001798
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Rh(1) .49711(3) .48336(3) .79199(2) .03120(10)
Rh(2) .09967(3) .03739(3) .12093(3) .03490(10)
Fe(1) .31870(7) .20321(6) .66608(5) .03700(10)
Fe(2) -.07262(7) .23861(6) .42264(5) .04090(10)
O(12) .4094(3) .4086(3) .9266(2) .0380(10)
O(22) .0422(3) .2037(3) .0450(2) .0410(10)
O(11) .4180(3) .4193(3) .7293(2) .0390(10)
O(21) -.0326(4) .0819(3) .2450(2) .0490(10)
C(102) .2997(4) .3264(4) .8772(3) .0340(10)
C(111) .2738(4) .3459(4) .7177(3) .0340(10)
C(201) -.1012(5) .1849(4) .2538(3) .0380(10)
C(103) .3369(4) .3476(3) .9443(3) .0330(10)
C(211) -.1642(5) .1988(4) .3544(3) .0400(10)
C(12) .5488(5) .6000(5) .6596(3) .0450(10)
C(203) -.0507(5) .2848(4) .0810(3) .0390(10)
C(101) .3367(4) .3650(3) .7766(3) .0330(10)
C(11) .6507(5) .4950(5) .6655(3) .0430(10)
C(112) .1637(5) .3052(4) .7517(3) .0390(10)
C(113) .1318(5) .3086(4) .6686(4) .0450(10)
C(15) .5000(5) .6069(4) .8518(3) .0440(10)
C(16) .6151(5) .5138(4) .8522(3) .0400(10)
C(22) .1017(6) -.1349(4) .1777(4) .0560(10)
C(212) -.2453(5) .3022(5) .3884(4) .0490(10)
C(202) -.1198(5) .2815(4) .1778(3) .0430(10)
C(115) .3087(5) .3731(4) .6139(3) .0420(10)
C(17) .7463(5) .5171(5) .7799(4) .0480(10)
C(114) .2202(5) .3493(4) .5841(4) .0470(10)
C(214) -.1996(6) .1552(6) .5192(4) .0570(10)
C(215) -.1359(5) .1076(5) .4355(4) .0480(10)
C(26) .2841(5) .0010(5) .0194(4) .0560(10)
C(19) .2870(5) .2985(5) 1.0507(3) .0450(10)
C(25) .1987(5) -.0197(5) -.0102(4) .0540(10)
C(222) .0921(6) .2634(6) .3223(5) .065(2)
C(213) -.2674(6) .2726(6) .4913(4) .0590(10)
C(21) .1914(6) -.1195(5) .2071(4) .0600(10)
C(18) .7731(5) .4705(5) .6927(4) .0490(10)
C(14) .4844(6) .7212(5) .7804(4) .0580(10)
C(29) -.0882(6) .3963(4) .0088(4) .0550(10)
C(223) .1252(6) .1762(6) .4033(5) .065(2)
C(13) .5490(6) .7085(5) .6741(4) .0580(10)
C(123) .4897(7) .1060(6) .5872(5) .069(2)
C(122) .4958(7) .0869(6) .6801(6) .074(2)
C(221) .0078(6) .3658(6) .3573(6) .071(2)
C(24) .1989(8) -.1399(7) -.0005(6) .090(2)
C(121) .3968(10) .0454(6) .7457(5) .095(2)
C(225) -.0085(7) .3406(7) .4577(6) .078(2)
C(23) .1361(8) -.1948(5) .0969(5) .074(2)
C(224) .0628(7) .2236(7) .4863(6) .074(2)
C(124) .3881(8) .0778(6) .5902(6) .082(2)
C(28) .3370(7) -.1602(7) .1636(6) .088(2)
C(125) .3260(8) .0383(6) .6880(10) .116(3)
C(27) .3849(7) -.0883(8) .0699(8) .109(3)
H(131) .6485(6) .7070(5) .6541(4) ?
H(132) .4961(6) .7814(5) .6284(4) ?
H(123) .5552(7) .1382(6) .5225(5) ?
H(122) .5673(7) .1021(6) .6991(6) ?
H(221) -.0357(6) .4480(6) .3144(6) ?
H(241) .2990(8) -.1942(7) -.0206(6) ?
H(242) .1486(8) -.1344(7) -.0497(6) ?
H(121) .3766(10) .0231(6) .8234(5) ?
H(225) -.0658(7) .4006(7) .5047(6) ?
H(231) .0472(8) -.1994(5) .0940(5) ?
H(232) .2016(8) -.2809(5) .1149(5) ?
H(224) .0686(7) .1783(7) .5589(6) ?
H(124) .3592(8) .0843(6) .5283(6) ?
H(281) .3650(7) -.2464(7) .1535(6) ?
H(282) .3834(7) -.1619(7) .2140(6) ?
H(125) .2427(8) .0087(6) .7144(10) ?
H(271) .4365(7) -.0436(8) .0818(8) ?
H(272) .4518(7) -.1455(8) .0220(8) ?
H(102) .2358(4) .2750(4) .9051(3) ?
H(12) .4645(5) .6030(5) .6437(3) ?
H(11) .6408(5) .4249(5) .6490(3) ?
H(112) .1146(5) .2773(4) .8260(3) ?
H(113) .0530(5) .2841(4) .6698(4) ?
H(15) .4139(5) .5963(4) .9081(3) ?
H(16) .6113(5) .4355(4) .9060(3) ?
H(22) .0000(6) -.1021(4) .2148(4) ?
H(212) -.2827(5) .3863(5) .3451(4) ?
H(202) -.1940(5) .3603(4) .1958(3) ?
H(115) .3874(5) .4057(4) .5669(3) ?
H(171) .8227(5) .4656(5) .8156(4) ?
H(172) .7459(5) .6053(5) .7557(4) ?
H(114) .2207(5) .3603(4) .5106(4) ?
H(214) -.1964(6) .1089(6) .5920(4) ?
H(215) -.0769(5) .0190(5) .4334(4) ?
H(26) .2785(5) .0897(5) .0052(4) ?
H(191) .2343(5) .2425(5) 1.0593(3) ?
H(192) .2264(5) .3625(5) 1.0936(3) ?
H(193) .3745(5) .2482(5) 1.0742(3) ?
H(25) .1280(5) .0532(5) -.0420(4) ?
H(222) .1245(6) .2540(6) .2485(5) ?
H(213) -.3265(6) .3312(6) .5393(4) ?
H(21) .1548(6) -.0752(5) .2654(4) ?
H(181) .8201(5) .3783(5) .7089(4) ?
H(182) .8374(5) .5098(5) .6322(4) ?
H(141) .3816(6) .7675(5) .7890(4) ?
H(142) .5283(6) .7698(5) .7959(4) ?
H(291) -.1637(6) .4573(4) .0505(4) ?
H(292) -.1289(6) .3774(4) -.0349(4) ?
H(293) -.0122(6) .4327(4) -.0373(4) ?
H(223) .1876(6) .0884(6) .4016(5) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(11) Rh(1) C(16) 83.0(2)
C(16) Rh(1) C(15) 38.5(2)
C(15) Rh(1) C(12) 82.5(2)
C(12) Rh(1) C(11) 38.5(2)
Rh(1) O(11) C(101) 124.1(3)
Rh(1) O(12) C(103) 124.7(3)
C(101) C(102) C(103) 126.6(4)
C(101) C(111) C(112) 127.3(4)
O(12) C(103) C(19) 114.2(4)
O(12) C(103) C(102) 126.6(4)
O(11) C(101) C(102) 126.3(4)
P(11) C(101) C(111) 115.1(4)
C(21) Rh(2) C(26) 83.4(2)
C(26) Rh(2) C(25) 38.0(2)
C(25) Rh(2) C(22) 83.3(2)
C(22) Rh(2) C(21) 38.1(2)
Rh(2) O(21) C(201) 124.6(3)
Rh(2) O(22) C(203) 123.8(3)
C(201) C(202) C(203) 125.7(4)
C(201) C(211) C(212) 128.4(5)
O(22) C(203) C(29) 114.6(4)
O(22) C(203) C(202) 127.4(4)
O(21) C(201) C(202) 125.7(4)
O(21) C(201) C(211) 114.6(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Rh(1) O(11) 2.063(3)
Rh(1) O(12) 2.037(3)
Rh(1) C(15) 2.111(4)
Rh(1) C(16) 2.120(4)
Rh(1) C(11) 2.109(4)
Rh(1) C(12) 2.135(4)
C(111) C(101) 1.477(6)
C(101) C(102) 1.405(6)
C(102) C(103) 1.385(6)
C(103) C(19) 1.518(6)
C(18) C(11) 1.513(7)
C(11) C(12) 1.400(7)
C(15) C(16) 1.396(7)
C(16) C(17) 1.531(7)
Rh(2) O(21) 2.039(3)
Rh(2) O(22) 2.048(3)
Rh(2) C(25) 2.118(5)
Rh(2) C(26) 2.114(5)
Rh(2) C(21) 2.123(5)
Rh(2) C(22) 2.110(5)
C(211) C(201) 1.475(6)
C(201) C(202) 1.401(7)
C(202) C(203) 1.395(6)
C(203) C(29) 1.511(9)
C(28) C(21) 1.511(10)
C(21) C(22) 1.381(8)
C(25) C(26) 1.377(8)
C(26) C(27) 1.510(9)
