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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/10/2001017.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_2001017
loop_
_publ_author_name
'Numan, M.'
'Goubitz, K.'
'Schenk, H.'
'Kraakman, M. J. A.'
_publ_section_title
;
 Structure of
 1,1,2,2-tetracarbonyl{N-[(2-pyridyl)methylidene]isopropylamine-μ-N¹,2-σ-N²,1-η²-CH=N¹}-1,2-bis(triphenylphosphine)ironruthenium(Fe-Ru)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              549
_journal_page_last               551
_journal_paper_doi               10.1107/S0108270191009976
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C49 H42 Fe N2 O4 P2 Ru'
_chemical_formula_weight         941.8
_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                90.950(10)
_cell_angle_beta                 100.230(10)
_cell_angle_gamma                101.95(2)
_cell_formula_units_Z            2
_cell_length_a                   11.625(3)
_cell_length_b                   14.269(3)
_cell_length_c                   15.963(2)
_cell_volume                     2546.0(10)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    5.67
_exptl_crystal_density_diffrn    1.2
_exptl_crystal_F_000             964
_cod_data_source_file            mu0278.cif
_cod_data_source_block           mu0278a
_cod_original_formula_sum        'C49 H42 Fe1 N2 O4 P2 Ru1'
_cod_database_code               2001017
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
Ru .72175(8) .26949(6) .28547(5) .0365(4)
Fe .77110(10) .21500(10) .13900(10) .0344(9)
P(1) .6330(2) .3585(2) .3767(2) .039(2)
P(2) .8019(2) .2025(2) .0080(2) .0370(10)
C(1) .8170(10) .2137(9) .3662(8) .058(8)
C(2) .6010(10) .1597(8) .2773(7) .048(7)
C(3) .6760(10) .0997(8) .1253(8) .048(7)
C(4) .9040(10) .1892(8) .1937(8) .047(7)
C(5) .5410(10) .4198(9) .1179(7) .056(8)
C(6) .4620(10) .2415(9) .1054(7) .056(8)
C(7) .7859(9) .3607(7) .1370(6) .036(6)
C(8) .5671(9) .3221(8) .0991(6) .042(6)
C(12) .9460(10) .4331(9) .3491(7) .051(7)
C(13) 1.0370(10) .5109(9) .3398(8) .059(8)
C(14) 1.0450(10) .5396(8) .2580(9) .060(8)
C(15) .9640(10) .4907(8) .1887(7) .048(7)
C(16) .8734(9) .4141(7) .2033(7) .040(6)
C(21) .4760(10) .3613(9) .3404(7) .044(7)
C(22) .4350(10) .4467(8) .3295(7) .050(7)
C(23) .3130(10) .4442(9) .3032(8) .059(8)
C(24) .2330(10) .3570(10) .2869(8) .067(9)
C(25) .2710(10) .2710(9) .2975(8) .061(8)
C(26) .3930(10) .2750(9) .3234(8) .057(8)
C(31) .7037(9) .4855(7) .3959(7) .039(6)
C(32) .7350(10) .5299(9) .4763(7) .054(8)
C(33) .7930(10) .6290(10) .4883(9) .080(10)
C(34) .8160(10) .6820(10) .4180(10) .080(10)
C(35) .7820(10) .6364(9) .3364(8) .062(9)
C(36) .7270(10) .5389(8) .3251(7) .050(7)
C(41) .6320(10) .3182(8) .4857(7) .044(7)
C(42) .7310(10) .2910(10) .5302(8) .058(8)
C(43) .7340(10) .2600(10) .6146(8) .070(10)
C(44) .637(2) .2590(10) .6522(8) .080(10)
C(45) .5380(10) .2880(10) .6093(9) .080(10)
C(46) .5350(10) .3180(10) .5258(8) .065(9)
C(51) .7970(10) .0825(7) -.0377(7) .043(6)
C(52) .7590(10) .0556(9) -.1226(8) .060(8)
C(53) .7670(10) -.0350(10) -.1541(8) .070(10)
C(54) .8130(10) -.0955(8) -.1010(10) .065(9)
C(55) .8520(10) -.0707(9) -.0169(9) .066(9)
C(56) .8450(10) .0192(8) .0163(8) .053(8)
C(61) .6930(10) .2479(7) -.0690(7) .041(6)
C(62) .7170(10) .3414(8) -.0952(7) .051(7)
C(63) .6240(10) .3799(9) -.1415(8) .070(10)
C(64) .5090(10) .3240(10) -.1622(8) .080(10)
C(65) .4860(10) .2310(10) -.1369(9) .069(9)
C(66) .5760(10) .1928(8) -.0919(7) .052(7)
C(71) .9470(10) .2670(7) -.0132(7) .041(6)
C(72) 1.0310(10) .3180(9) .0507(8) .054(8)
C(73) 1.1470(10) .3620(10) .0366(9) .070(10)
C(74) 1.1750(10) .3500(10) -.0430(10) .070(10)
C(75) 1.0920(10) .3000(10) -.1077(9) .070(10)
C(76) .9770(10) .2574(9) -.0944(8) .063(9)
N(1) .6764(7) .3099(6) .1574(5) .035(5)
N(2) .8654(7) .3870(6) .2842(5) .039(5)
O(1) .8840(10) .1792(8) .4137(6) .097(8)
O(2) .5310(8) .0901(7) .2777(6) .073(6)
O(3) .6183(9) .0236(6) .1158(7) .080(7)
O(4) .9894(8) .1699(7) .2341(6) .072(6)
H(51) .547(14) .427(11) .186(2) ?
H(52) .621(6) .476(5) .122(7) ?
H(53) .486(12) .435(11) .060(6) ?
H(61) .460(13) .169(4) .084(9) ?
H(62) .443(9) .244(7) .169(3) ?
H(63) .383(6) .245(8) .060(5) ?
H(71) .776(8) .382(6) .072(3) ?
H(81) .591(8) .320(6) .036(3) ?
H(121) .905(10) .395(8) .398(6) ?
H(131) 1.109(8) .539(9) .394(6) ?
H(141) 1.102(13) .611(6) .267(12) ?
H(151) .961(11) .508(9) .122(3) ?
H(221) .493(9) .518(4) .339(8) ?
H(231) .33(2) .511(10) .343(14) ?
H(241) .140(7) .326(14) .257(12) ?
H(251) .206(9) .204(5) .284(9) ?
H(261) .452(10) .225(8) .336(9) ?
H(321) .717(9) .485(6) .530(5) ?
H(331) .859(13) .666(12) .542(8) ?
H(341) .898(12) .739(12) .430(15) ?
H(351) .782(16) .678(11) .279(7) ?
H(361) .711(12) .488(7) .270(5) ?
H(421) .805(7) .290(8) .497(6) ?
H(431) .813(6) .238(8) .648(6) ?
H(441) .639(14) .249(11) .720(3) ?
H(451) .485(12) .309(11) .654(8) ?
H(461) .474(10) .347(9) .479(6) ?
H(521) .718(9) .101(7) -.168(5) ?
H(531) .734(12) -.044(10) -.222(2) ?
H(541) .806(10) -.171(3) -.117(7) ?
H(551) .896(11) -.105(9) .036(6) ?
H(561) .867(9) .038(7) .084(2) ?
H(621) .805(6) .380(8) -.061(7) ?
H(631) .648(10) .452(4) -.163(7) ?
H(641) .454(13) .343(12) -.220(6) ?
H(651) .401(6) .183(8) -.161(8) ?
H(661) .553(10) .132(5) -.054(6) ?
H(721) .990(9) .317(8) .108(4) ?
H(731) 1.185(15) .403(11) .097(6) ?
H(741) 1.242(9) .390(9) -.077(8) ?
H(751) 1.117(12) .314(10) -.169(4) ?
H(761) .909(8) .213(7) -.143(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ru Fe 2.645(2)
Ru P(1) 2.412(3)
Ru C(1) 1.850(10)
Ru C(2) 1.860(10)
Ru N(1) 2.138(8)
Ru N(2) 2.111(8)
Fe P(2) 2.195(3)
Fe C(3) 1.770(10)
Fe C(4) 1.750(10)
Fe C(7) 2.050(10)
Fe N(1) 1.962(9)
P(1) C(21) 1.830(10)
P(1) C(31) 1.830(10)
P(1) C(41) 1.840(10)
P(2) C(51) 1.840(10)
P(2) C(61) 1.830(10)
P(2) C(71) 1.840(10)
C(1) O(1) 1.18(2)
C(2) O(2) 1.150(10)
C(3) O(3) 1.150(10)
C(4) O(4) 1.170(10)
C(5) C(8) 1.52(2)
C(6) C(8) 1.520(10)
C(7) C(16) 1.420(10)
C(7) N(1) 1.420(10)
C(8) N(1) 1.480(10)
C(12) C(13) 1.40(2)
C(12) N(2) 1.330(10)
C(13) C(14) 1.39(2)
C(14) C(15) 1.39(2)
C(15) C(16) 1.410(10)
C(16) N(2) 1.370(10)
C(21) C(22) 1.40(2)
C(21) C(26) 1.39(2)
C(22) C(23) 1.40(2)
C(23) C(24) 1.39(2)
C(24) C(25) 1.39(2)
C(25) C(26) 1.39(2)
C(31) C(32) 1.37(2)
C(31) C(36) 1.41(2)
C(32) C(33) 1.42(2)
C(33) C(34) 1.40(2)
C(34) C(35) 1.40(2)
C(35) C(36) 1.40(2)
C(41) C(42) 1.38(2)
C(41) C(46) 1.39(2)
C(42) C(43) 1.42(2)
C(43) C(44) 1.37(2)
C(44) C(45) 1.38(2)
C(45) C(46) 1.40(2)
C(51) C(52) 1.37(2)
C(51) C(56) 1.39(2)
C(52) C(53) 1.41(2)
C(53) C(54) 1.34(2)
C(54) C(55) 1.36(2)
C(55) C(56) 1.41(2)
C(61) C(62) 1.39(2)
C(61) C(66) 1.410(10)
C(62) C(63) 1.41(2)
C(63) C(64) 1.39(2)
C(64) C(65) 1.38(2)
C(65) C(66) 1.37(2)
C(71) C(72) 1.360(10)
C(71) C(76) 1.41(2)
C(72) C(73) 1.43(2)
C(73) C(74) 1.39(2)
C(74) C(75) 1.35(2)
C(75) C(76) 1.41(2)
