data_2012363
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1371
_journal_page_last  1373
_publ_section_title
;
The optical sensor
fac-tricarbonylchloro(di-2-pyridylmethanone p-nitrophenylhydrazone)rhenium(I)
dimethyl sulfoxide solvate
;
loop_
_publ_author_name
  'Bakir, Mohammed'
_chemical_name_common  fac-Re(CO)~3~(dpknph)Cl.dmso
_chemical_formula_moiety  'C20 H13 Cl N5 O5 Re, C2 H6 O S'
_chemical_formula_sum  'C22 H19 Cl N5 O6 Re S'
_chemical_formula_iupac  '[Re Cl (C17 H13 N5 O2) (C O)3], C2 H6 O S'
_chemical_formula_weight  703.13
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
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  21.104(2)
_cell_length_b  14.486(2)
_cell_length_c  18.962(2)
_cell_angle_alpha  90.00
_cell_angle_beta  116.408(7)
_cell_angle_gamma  90.00
_cell_volume  5192.0(10)
_cell_formula_units_Z  8
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.799
_diffrn_ambient_temperature  298(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
  Re1  .264771(8)  .534013(12)  .880100(9)  .04002(7) Uani d . 1 . . Re
  Cl1  .29956(7)  .39331(9)  .96173(8)  .0638(3) Uani d . 1 . . Cl
  N1  .37510(17)  .5386(2)  .89800(19)  .0369(7) Uani d . 1 . . N
  N2  .30833(19)  .6044(3)  .9944(2)  .0465(8) Uani d . 1 . . N
  C1  .1708(3)  .5319(4)  .8690(3)  .0616(13) Uani d . 1 . . C
  C2  .2359(2)  .4629(4)  .7857(3)  .0542(11) Uani d . 1 . . C
  C3  .2420(2)  .6436(4)  .8184(3)  .0534(11) Uani d . 1 . . C
  O1  .1137(2)  .5325(3)  .8630(3)  .0916(14) Uani d . 1 . . O
  O2  .2222(2)  .4193(4)  .7311(2)  .0897(14) Uani d . 1 . . O
  O3  .2270(2)  .7070(3)  .7778(2)  .0802(12) Uani d . 1 . . O
  C11  .4016(2)  .4659(3)  .8744(3)  .0446(9) Uani d . 1 . . C
  H11A  .3737  .4135  .8548  .053 Uiso calc R 1 . . H
  C12  .4682(2)  .4672(3)  .8785(3)  .0488(10) Uani d . 1 . . C
  H12A  .4845  .4168  .8609  .059 Uiso calc R 1 . . H
  C13  .5105(2)  .5431(3)  .9086(3)  .0494(11) Uani d . 1 . . C
  H13A  .5559  .5448  .9123  .059 Uiso calc R 1 . . H
  C14  .4842(2)  .6167(3)  .9332(2)  .0441(10) Uani d . 1 . . C
  H14A  .5123  .6687  .9543  .053 Uiso calc R 1 . . H
  C15  .4159(2)  .6138(3)  .9268(2)  .0379(8) Uani d . 1 . . C
  C  .3890(2)  .6892(3)  .9588(2)  .0400(9) Uani d . 1 . . C
  C21  .2816(3)  .5859(4) 1.0454(3)  .0676(15) Uani d . 1 . . C
  H21A  .2458  .5422 1.0314  .081 Uiso calc R 1 . . H
  C22  .3048(3)  .6287(5) 1.1175(3)  .0772(17) Uani d . 1 . . C
  H22A  .2856  .6135 1.1516  .093 Uiso calc R 1 . . H
  C23  .3570(3)  .6940(5) 1.1379(3)  .0737(16) Uani d . 1 . . C
  H23A  .3733  .7249 1.1858  .088 Uiso calc R 1 . . H
  C24  .3848(3)  .7131(4) 1.0864(3)  .0576(12) Uani d . 1 . . C
  H24A  .4207  .7566 1.0996  .069 Uiso calc R 1 . . H
  C25  .3595(2)  .6677(3) 1.0149(2)  .0433(9) Uani d . 1 . . C
  N3  .39610(19)  .7769(2)  .9520(2)  .0444(8) Uani d . 1 . . N
  N4  .4223(2)  .8112(3)  .9045(2)  .0474(9) Uani d . 1 . . N
  H4  .422(2)  .777(3)  .863(3)  .055(14) Uiso d . 1 . . H
  C31  .4247(2)  .9072(3)  .9001(2)  .0433(9) Uani d . 1 . . C
  C32  .4070(2)  .9644(3)  .9472(3)  .0498(10) Uani d . 1 . . C
  H32A  .3942  .9393  .9841  .060 Uiso calc R 1 . . H
  C33  .4086(3) 1.0587(3)  .9388(3)  .0574(12) Uani d . 1 . . C
  H33A  .3963 1.0977  .9698  .069 Uiso calc R 1 . . H
  C34  .4284(2) 1.0951(3)  .8845(3)  .0548(12) Uani d . 1 . . C
  C35  .4475(2) 1.0403(3)  .8391(3)  .0568(12) Uani d . 1 . . C
  H35A  .4616 1.0665  .8036  .068 Uiso calc R 1 . . H
  C36  .4459(2)  .9442(3)  .8461(3)  .0525(11) Uani d . 1 . . C
  H36A  .4587  .9058  .8153  .063 Uiso calc R 1 . . H
  N5  .4294(2) 1.1951(3)  .8765(3)  .0723(14) Uani d . 1 . . N
  O4  .4130(3) 1.2433(3)  .9193(3)  .118(2) Uani d . 1 . . O
  O5  .4466(2) 1.2259(3)  .8276(3)  .0939(14) Uani d . 1 . . O
  O6  .4230(3)  .7309(4)  .7719(2)  .1154(19) Uani d . 1 . . O
  S1  .39660(12)  .68617(13)  .69270(10)  .0793(7) Uani d P  .847(4) A 1 S
  C4  .3052(5)  .6638(7)  .6605(5)  .140(4) Uani d P  .847(4) A 1 C
  H4A  .2996  .6156  .6921  .210 Uiso calc PR  .847(4) A 1 H
  H4B  .2842  .6449  .6064  .210 Uiso calc PR  .847(4) A 1 H
  H4C  .2822  .7188  .6657  .210 Uiso calc PR  .847(4) A 1 H
  C5  .3868(4)  .7737(5)  .6256(4)  .095(2) Uani d P  .847(4) A 1 C
  H5A  .4326  .7956  .6341  .143 Uiso calc PR  .847(4) A 1 H
  H5B  .3603  .8237  .6327  .143 Uiso calc PR  .847(4) A 1 H
  H5C  .3620  .7502  .5729  .143 Uiso calc PR  .847(4) A 1 H
  S1'  .3543(7)  .7550(8)  .6972(6)  .083(4) Uani d P  .153(4) A 2 S
  C4'  .3052(5)  .6638(7)  .6605(5)  .140(4) Uani d P  .153(4) A 2 C
  H4'A  .2838  .6459  .6938  .210 Uiso calc PR  .153(4) A 2 H
  H4'B  .3339  .6141  .6574  .210 Uiso calc PR  .153(4) A 2 H
  H4'C  .2688  .6777  .6088  .210 Uiso calc PR  .153(4) A 2 H
  C5'  .3868(4)  .7737(5)  .6256(4)  .095(2) Uani d P  .153(4) A 2 C
  H5'A  .4182  .8258  .6410  .143 Uiso calc PR  .153(4) A 2 H
  H5'B  .3477  .7856  .5752  .143 Uiso calc PR  .153(4) A 2 H
  H5'C  .4117  .7198  .6222  .143 Uiso calc PR  .153(4) A 2 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
  Re1  .03414(10)  .04760(11)  .04102(10)  -.00310(8)  .01916(7)  -.00309(8)
  Cl1  .0682(8)  .0559(7)  .0678(7)  -.0105(6)  .0306(6)  .0110(6)
  N1  .0338(16)  .0377(18)  .0405(17)  -.0018(14)  .0176(14)  .0007(15)
  N2  .048(2)  .053(2)  .0458(19)  -.0042(18)  .0276(17)  -.0036(18)
  C1  .047(3)  .083(4)  .062(3)  -.005(3)  .031(2)  -.008(3)
  C2  .039(2)  .070(3)  .055(3)  .002(2)  .022(2)  -.008(3)
  C3  .048(3)  .064(3)  .055(3)  .009(2)  .029(2)  .001(2)
  O1  .050(2)  .132(4)  .108(3)  -.012(2)  .049(2)  -.012(3)
  O2  .055(2)  .135(4)  .072(2)  .001(2)  .021(2)  -.049(3)
  O3  .085(3)  .081(3)  .086(3)  .029(2)  .048(2)  .028(2)
  C11  .046(2)  .039(2)  .050(2)  -.0053(19)  .021(2)  -.008(2)
  C12  .048(2)  .046(2)  .058(3)  .009(2)  .029(2)  .002(2)
  C13  .041(2)  .053(3)  .062(3)  .005(2)  .030(2)  .008(2)
  C14  .036(2)  .043(2)  .053(2)  -.0044(18)  .0207(19)  -.001(2)
  C15  .039(2)  .042(2)  .0353(19)  .0004(17)  .0184(17)  .0025(17)
  C  .037(2)  .039(2)  .044(2)  -.0058(17)  .0186(18)  -.0060(18)
  C21  .069(3)  .087(4)  .065(3)  -.024(3)  .047(3)  -.015(3)
  C22  .089(4)  .102(5)  .064(3)  -.021(4)  .055(3)  -.020(3)
  C23  .075(4)  .100(5)  .056(3)  -.008(3)  .039(3)  -.029(3)
  C24  .057(3)  .065(3)  .058(3)  -.010(2)  .033(2)  -.016(2)
  C25  .045(2)  .046(2)  .044(2)  .0003(19)  .0249(19)  -.0031(19)
  N3  .0446(19)  .042(2)  .048(2)  -.0036(16)  .0227(17)  .0004(16)
  N4  .054(2)  .043(2)  .053(2)  -.0005(17)  .0305(19)  -.0019(18)
  C31  .037(2)  .040(2)  .047(2)  -.0016(18)  .0123(18)  .0015(19)
  C32  .051(2)  .046(3)  .050(2)  .000(2)  .020(2)  -.002(2)
  C33  .059(3)  .043(3)  .060(3)  .001(2)  .018(2)  -.009(2)
  C34  .049(3)  .041(3)  .057(3)  -.005(2)  .008(2)  .001(2)
  C35  .044(2)  .058(3)  .061(3)  -.002(2)  .017(2)  .019(3)
  C36  .049(3)  .058(3)  .055(3)  -.002(2)  .026(2)  .001(2)
  N5  .062(3)  .045(3)  .076(3)  -.005(2)  .001(2)  .012(2)
  O4  .184(6)  .043(2)  .118(4)  .004(3)  .058(4)  -.009(3)
  O5  .079(3)  .068(3)  .106(3)  -.019(2)  .015(3)  .029(3)
  O6  .154(5)  .133(4)  .051(2)  .042(4)  .038(3)  -.012(3)
  S1  .1192(16)  .0656(11)  .0626(10)  .0243(10)  .0489(11)  -.0037(8)
  C4  .180(10)  .163(9)  .124(7)  -.066(8)  .109(7)  -.043(7)
  C5  .106(5)  .099(5)  .073(4)  -.008(4)  .034(4)  .009(4)
  S1'  .105(8)  .087(8)  .066(6)  -.003(6)  .046(6)  -.015(5)
  C4'  .180(10)  .163(9)  .124(7)  -.066(8)  .109(7)  -.043(7)
  C5'  .106(5)  .099(5)  .073(4)  -.008(4)  .034(4)  .009(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
  Re1 C1 . 1.900(5) y
  Re1 C3 . 1.902(5) y
  Re1 C2 . 1.914(5) y
  Re1 N2 . 2.193(4) y
  Re1 N1 . 2.200(3) y
  Re1 Cl1 . 2.4654(13) y
  N1 C15 . 1.344(5) ?
  N1 C11 . 1.359(5) ?
  N2 C25 . 1.335(6) ?
  N2 C21 . 1.346(6) ?
  C1 O1 . 1.158(6) ?
  C2 O2 . 1.135(6) ?
  C3 O3 . 1.150(6) ?
  C11 C12 . 1.373(6) ?
  C12 C13 . 1.370(6) ?
  C13 C14 . 1.376(6) ?
  C14 C15 . 1.394(5) ?
  C15 C . 1.478(6) ?
  C N3 . 1.293(5) y
  C C25 . 1.487(6) ?
  C21 C22 . 1.377(7) ?
  C22 C23 . 1.371(8) ?
  C23 C24 . 1.372(7) ?
  C24 C25 . 1.383(6) ?
  N3 N4 . 1.345(5) y
  N4 C31 . 1.394(6) y
  N4 H4 .  .93(5) y
  C31 C32 . 1.385(6) ?
  C31 C36 . 1.395(6) ?
  C32 C33 . 1.377(7) ?
  C33 C34 . 1.378(7) ?
  C34 C35 . 1.358(7) ?
  C34 N5 . 1.458(7) y
  C35 C36 . 1.400(7) ?
  N5 O5 . 1.220(6) y
  N5 O4 . 1.232(7) y
  O6 S1 . 1.498(4) ?
  O6 S1' . 1.550(13) ?
  S1 C5 . 1.743(7) ?
  S1 C4 . 1.776(9) ?