data_2006356
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  1054
_journal_page_last  1055
_publ_section_title
;
A Crown-Linked Donor--Acceptor Assembly Containing Re^I^(diimine)(CO)~3~Cl and
Nitrobenzene Components
;
loop_
_publ_author_name
 'Absi, Michelle'
 'Stern, Charlotte L.'
 'Yoon, Dong I.'
 'Hupp, Joseph T.'
_chemical_formula_sum  'C35 H33 Cl N3 O17 Re'
_chemical_formula_weight  989.32
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
 'x,y,z'
 'x,-y,1/2+z'
 '-x,-y,-z'
 '-x,y,1/2-z'
 '1/2+x,1/2+y,z'
 '1/2+x,1/2-y,1/2+z'
 '1/2-x,1/2-y,-z'
 '1/2-x,1/2+y,1/2-z'
_cell_length_a  28.818(7)
_cell_length_b  21.357(2)
_cell_length_c  13.668(6)
_cell_angle_alpha  90.
_cell_angle_beta  116.29(3)
_cell_angle_gamma  90.
_cell_volume  7542(8)
_cell_formula_units_Z  8
_cell_measurement_temperature  153
_exptl_crystal_density_diffrn  1.742
_refine_ls_R_factor_obs   .030
_refine_ls_wR_factor_obs   .035
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 Re  .644770(10)
 .314580(10)
   .51872(2)
 Cl  .63429(5)  .32811(7)  .33130(10)
 O31  .6226(2)  .0186(2)  .6862(3)
 O32  .6445(2)  .1143(2)  .6757(4)
 O41  .7359(2)  .4065(2)  .5998(4)
 O42  .6553(2)  .2972(2)  .7493(4)
 O43  .7203(2)  .2052(2)  .5609(4)
 O51  .4651(2)  .5676(2)  .3321(4)
 O52  .41180(10)
 .4856(2)  .2794(3)
 O55  .3260(2)  .4816(2)  .3249(3)
 O58  .3651(2)  .3913(2)  .4954(4)
 O61  .44790(10)
 .2607(2)  .6268(3)
 O62  .5217(2)  .2869(2)  .6174(3)
 O81  .4372(2)  -.0294(2)  .5549(3)
 O82  .38900(10)
 .0455(2)  .5794(3)
 O85  .2828(2)  .0845(2)  .4870(4)
 O88  .3288(2)  .1841(2)  .4197(4)
 O91  .39330(10)
 .1936(2)  .3153(3)
 O92  .4268(2)  .1088(2)  .2748(4)
 N1  .57400(10)
   .2600(2)  .4438(3)
 N2  .5829(2)  .3828(2)  .4678(3)
 N3  .6131(2)  .0742(3)  .6723(4)
 C11  .5285(2)  .2922(2)  .4055(4)
 C12  .4816(2)  .2617(2)  .3619(4)
 C13  .4803(2)  .1971(2)  .3555(4)
 C14  .5267(2)  .1646(2)  .3900(4)
 C15  .5719(2)  .1977(2)  .4348(4)
 C21  .5905(2)  .4452(2)  .4773(4)
 C22  .5505(2)  .4875(2)  .4337(4)
 C23  .5003(2)  .4658(2)  .3785(4)
 C24  .4918(2)  .4014(2)  .3686(4)
 C25  .5337(2)  .3613(2)  .4136(4)
 C41  .7018(2)  .3717(3)  .5716(5)
 C42  .6499(2)  .3036(2)  .6648(4)
 C43  .6929(2)  .2468(3)  .5465(5)
 C51  .4580(2)  .5126(2)  .3283(4)
 C53  .3672(2)  .5267(3)  .2281(5)
 C54  .3213(2)  .4902(3)  .2184(5)
 C56  .2984(3)  .4305(6)  .3357(7)
 C57  .3160(3)  .3944(6)  .4050(10)
 C59  .3881(3)  .3328(3)  .5051(6)
 C60  .4313(2)  .3259(2)  .6146(5)
 C62  .4927(2)  .2486(2)  .6231(4)
 C71  .5020(2)  .1791(2)  .6268(4)
 C72  .4629(2)  .1361(2)  .6039(4)
 C73  .4728(2)  .0719(2)  .6046(4)
 C74  .5229(2)  .0521(2)  .6290(4)
 C75  .5608(2)  .0958(2)  .6511(4)
 C76  .5518(2)  .1595(3)  .6510(4)
 C81  .4321(2)  .0238(2)  .5772(4)
 C83  .3467(2)  .0020(3)  .5443(5)
 C84  .3017(2)  .0319(3)  .5515(5)
 C86  .3019(3)  .1429(3)  .5443(6)
 C87  .2917(3)  .1914(3)  .4617(6)
 C89  .3108(3)  .1949(4)  .3123(6)
 C90  .3417(2)  .1659(3)  .2650(6)
 C92  .4310(2)  .1608(2)  .3103(4)
 H1  .4504  .2849  .3362
 H2  .5270  .1204  .3826
 H3  .6035  .1752  .4611
 H4  .6248  .4605  .5155
 H5  .5574  .5312  .4415
 H6  .4577  .3853  .3313
 H7  .3714  .5628  .2718
 H8  .3629  .5390  .1578
 H9  .3205  .4508  .1855
 H10  .2905  .5127  .1752
 H11  .2688  .4473  .3396
 H12  .2878  .4070  .2699
 H13  .3127  .3558  .3693
 H14  .2928  .3955  .4381
 H15  .3632  .3010  .4941
 H16  .4007  .3289  .4519
 H17  .4203  .3364  .6685
 H18  .4591  .3526  .6218
 H19  .4290  .1501  .5875
 H20  .5306  .0087  .6301
 H21  .5790  .1889  .6672
 H22  .3371  -.0100  .4709
 H23  .3569  -.0340  .5897
 H24  .3119  .0436  .6253
 H25  .2745  .0020  .5299
 H26  .2844  .1526  .5872
 H27  .3380  .1400  .5902
 H28  .2952  .2316  .4939
 H29  .2577  .1867  .4048
 H30  .2764  .1791  .2759
 H31  .3103  .2389  .3010
 H32  .3262  .1731  .1885
 H33  .3440  .1221  .2785
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
 Re  .02370(10)
   .03810(10)
 .02970(10)
  .00150(10)
   .01094(8)  .00680(10)
 Cl  .0394(8)  .0570(10)
   .0386(8)  .0033(6)  .0224(6)  .0072(6)
 O(31)  .050(3)  .059(3)  .064(3)  .020(2)  .028(2)  .013(2)
 O(32)  .044(3)  .075(3)  .076(3)  -.004(2)  .031(2)  .006(3)
 O(41)  .032(2)  .061(3)  .082(3)  -.010(2)  .013(2)  .014(2)
 O(42)  .053(3)  .087(3)  .041(3)  -.004(2)  .017(2)  .006(2)
 O(43)  .051(3)  .069(3)  .099(4)  .029(3)  .034(3)  .026(3)
 O(51)  .059(3)  .020(2)  .092(3)  -.001(2)  .027(3)  .010(2)
 O(52)  .035(2)  .031(2)  .053(2)  .005(2)  .017(2)  .004(2)
 O(55)  .046(3)  .084(3)  .038(2)  -.018(2)  .011(2)  .007(2)
 O(58)  .055(3)  .056(3)  .097(4)  .018(2)  .043(3)  .032(2)
 O(61)  .052(2)  .028(2)  .053(3)  .000(2)  .022(2)  -.002(2)
 O(62)  .075(3)  .036(2)  .062(3)  -.014(2)  .049(3)  -.006(2)
 O(81)  .052(2)  .025(2)  .055(3)  .007(2)  .024(2)  -.003(2)
 O(82)  .035(2)  .029(2)  .050(2)  -.002(2)  .021(2)  -.006(2)
 O(85)  .049(3)  .061(3)  .072(3)  -.008(2)  .018(2)  .001(2)
 O(88)  .046(3)  .100(4)  .064(3)   .000(3)  .036(2)  .013(3)
 O(91)  .041(2)  .038(2)  .065(3)  -.017(2)  .029(2)  -.016(2)
 O(92)  .070(3)  .036(2)  .082(3)  -.020(2)  .045(3)  -.024(2)
 N(1)  .029(2)  .028(2)  .023(2)  .005(2)  .014(2)  .007(2)
 N(2)  .032(2)  .028(2)  .023(2)  -.005(2)  .014(2)  -.002(2)
 N(3)  .041(3)  .064(4)  .044(3)  .009(3)  .024(2)  .007(3)
 C(11)  .030(3)  .024(2)  .020(2)  .001(2)  .016(2)  .001(2)
 C(12)  .031(3)  .026(3)  .024(3)  .000(2)  .016(2)  -.001(2)
 C(13)  .042(3)  .024(3)  .026(3)  -.005(2)  .020(2)  -.001(2)
 C(14)  .047(3)  .026(3)  .033(3)  .004(2)  .023(3)  .006(2)
 C(15)  .044(3)  .029(3)  .027(3)  .011(2)  .019(2)  .012(2)
 C(21)  .037(3)  .031(3)  .031(3)  -.017(2)  .016(2)  -.008(2)
 C(22)  .047(3)  .027(3)  .033(3)  -.008(2)  .026(3)  -.007(2)
 C(23)  .038(3)  .027(3)  .022(3)   .000(2)  .020(2)  -.002(2)
 C(24)  .026(3)  .026(3)  .023(3)  -.004(2)  .015(2)  -.002(2)
 C(25)  .030(3)  .022(2)  .023(3)  -.002(2)  .015(2)  -.002(2)
 C(41)  .032(3)  .048(4)  .046(4)  .007(3)  .012(3)  .016(3)
 C(42)  .021(3)  .038(3)  .030(3)  .002(2)  .002(2)  .004(2)
 C(43)  .032(3)  .061(4)  .047(4)  .003(3)  .015(3)  .013(3)
 C(51)  .044(3)  .030(3)  .033(3)   .000(2)  .025(3)  .002(2)
 C(53)  .045(3)  .037(3)  .048(4)  .016(3)  .021(3)  .016(3)
 C(54)  .036(3)  .053(4)  .038(3)  .012(3)  .006(3)  .005(3)
 C(56)  .062(5)  .200(10)
 .072(6)  -.083(7)  -.013(4)  .055(7)
 C(57)  .031(5)  .160(10)
 .38(2)  -.024(6)  -.021(8)  .190(10)
 C(59)  .067(5)  .048(4)  .064(5)  .006(3)  .018(4)  .007(3)
 C(60)  .064(4)  .024(3)  .055(4)  .006(3)  .020(3)  -.005(3)
 C(62)  .050(3)  .034(3)  .024(3)  -.002(3)  .022(3)  -.001(2)
 C(71)  .042(3)  .031(3)  .021(2)  -.002(2)  .018(2)  -.002(2)
 C(72)  .040(3)  .035(3)  .022(3)  .001(2)  .017(2)  -.001(2)
 C(73)  .039(3)  .029(3)  .021(3)  .003(2)  .017(2)  .002(2)
 C(74)  .045(3)  .033(3)  .032(3)  .007(3)  .023(3)  .001(2)
 C(75)  .032(3)  .050(3)  .032(3)  .008(3)  .019(2)  .004(3)
 C(76)  .042(3)  .042(3)  .031(3)  -.006(3)  .023(3)  -.001(2)
 C(81)  .041(3)  .031(3)  .023(3)  .006(2)  .011(2)  .001(2)
 C(83)  .040(3)  .040(3)  .051(4)  -.008(3)  .019(3)  -.017(3)
 C(84)  .041(4)  .057(4)  .060(4)  -.010(3)  .015(3)  -.004(3)
 C(86)  .066(5)  .069(5)  .075(5)  .002(4)  .045(4)  -.008(4)
 C(87)  .055(4)  .058(4)  .091(5)  .013(3)  .052(4)  .011(4)
 C(89)  .040(4)  .110(6)  .075(5)  -.023(4)  .026(4)  -.019(5)
 C(90)  .044(4)  .079(5)  .078(5)  -.038(3)  .032(4)  -.037(4)
 C(92)  .048(3)  .030(3)  .035(3)  -.010(2)  .025(3)  -.005(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
 Re Cl . . 2.460(2) yes
 Re N1 . . 2.171(4) yes
 Re N2 . . 2.165(4) yes
 Re C41 . . 1.913(6) yes
 Re C42 . . 1.950(6) yes
 Re C43 . . 1.924(6) yes
 O31 N3 . . 1.215(6) no
 O32 N3 . . 1.230(6) no
 O41 C41 . . 1.154(7) no
 O42 C42 . . 1.105(6) no
 O43 C43 . . 1.146(7) no
 O51 C51 . . 1.190(6) no
 O52 C51 . . 1.327(6) no
 O52 C53 . . 1.454(6) no
 O55 C54 . . 1.414(7) no
 O55 C56 . . 1.396(9) no
 O58 C57 . . 1.410(10)
   no
 O58 C59 . . 1.393(7) no
 O61 C60 . . 1.459(6) no
 O61 C62 . . 1.337(6) no
 O62 C62 . . 1.196(6) no
 O81 C81 . . 1.201(6) no
 O82 C81 . . 1.339(6) no
 O82 C83 . . 1.437(6) no
 O85 C84 . . 1.383(7) no
 O85 C86 . . 1.445(8) no
 O88 C87 . . 1.429(7) no
 O88 C89 . . 1.343(9) no
 O91 C90 . . 1.458(7) no
 O91 C92 . . 1.319(6) no
 O92 C92 . . 1.196(6) no
 N1 C11 . . 1.364(6) no
 N1 C15 . . 1.335(6) no
 N2 C21 . . 1.347(6) no
 N2 C25 . . 1.358(6) no
 N3 C75 . . 1.479(7) no
 C11 C12 . . 1.374(6) no
 C11 C25 . . 1.483(6) no
 C12 C13 . . 1.380(6) no
 C12 H1 . .  .95 no
 C13 C14 . . 1.392(7) no
 C13 C92 . . 1.491(7) no
 C14 C15 . . 1.365(7) no
 C14 H2 . .  .95 no
 C15 H3 . .  .95 no
 C21 C22 . . 1.375(7) no
 C21 H4 . .  .95 no
 C22 C23 . . 1.382(7) no
 C22 H5 . .  .95 no
 C23 C24 . . 1.394(6) no
 C23 C51 . . 1.487(7) no
 C24 C25 . . 1.382(6) no
 C24 H6 . .  .95 no
 C53 C54 . . 1.489(8) no
 C53 H7 . .  .95 no
 C53 H8 . .  .95 no
 C54 H9 . .  .95 no
 C54 H10 . .  .95 no
 C56 C57 . . 1.150(10)
   no
 C56 H11 . .  .95 no
 C56 H12 . .  .95 no
 C57 H13 . .  .94 no
 C57 H14 . .  .96 no
 C59 C60 . . 1.470(9) no
 C59 H15 . .  .95 no
 C59 H16 . .  .95 no
 C60 H17 . .  .95 no
 C60 H18 . .  .95 no
 C62 C71 . . 1.506(7) no
 C71 C72 . . 1.377(7) no
 C71 C76 . . 1.387(7) no
 C72 C73 . . 1.400(7) no
 C72 H19 . .  .95 no
 C73 C74 . . 1.395(7) no
 C73 C81 . . 1.478(7) no
 C74 C75 . . 1.366(7) no
 C74 H20 . .  .95 no
 C75 C76 . . 1.385(7) no
 C76 H21 . .  .95 no
 C83 C84 . . 1.487(8) no
 C83 H22 . .  .95 no
 C83 H23 . .  .95 no
 C84 H24 . .  .95 no
 C84 H25 . .  .95 no
 C86 C87 . . 1.460(10)
   no
 C86 H26 . .  .95 no
 C86 H27 . .  .95 no
 C87 H28 . .  .95 no
 C87 H29 . .  .95 no
 C89 C90 . . 1.450(10)
   no
 C89 H30 . .  .95 no
 C89 H31 . .  .95 no
 C90 H32 . .  .95 no
 C90 H33 . .  .95 no