#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012253.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_2012253
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1151
_journal_page_last  1153
_publ_section_title
;
Tetrachlorobis(N^1^-phenylacetamidino-N^2^)rhenium(IV) at 11 K
by X-ray diffraction and at 20 K by neutron diffraction
;
loop_
_publ_author_name
  'Figgis, Brian N.'
  'Sobolev, Alexandre N.'
  'Schultz, Arthur J.'
  'Reynolds, Philip A.'
_chemical_name_common  'bis(N-phenylacetamidino)ReCl~4~'
_chemical_formula_moiety  'C16 H20 Cl4 N4 Re'
_chemical_formula_sum  'C16 H20 Cl4 N4 Re'
_chemical_formula_iupac  '[Re Cl4 (C8 H10 N2)2]'
_chemical_formula_weight  596.36
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P c c n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y+1/2, z'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y-1/2, -z'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y, z-1/2'
_cell_length_a  21.604(4)
_cell_length_b  7.2680(10)
_cell_length_c  12.436(2)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1952.7(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  11(2)
_exptl_crystal_density_diffrn  2.029
_diffrn_ambient_temperature  20
_refine_ls_R_factor_obs  .072
_refine_ls_wR_factor_obs  .059
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  Re  .25  .25  .08265(9)  .0024(2)
  Cl1  .33682(4)  .05500(10)
  .09064(7)  .0070(2)
  Cl2  .29311(4)  .44010(10)
  -.05358(7)  .0066(2)
  N1  .28806(4)  .41260(10)
  .20433(7)  .0065(2)
  N2  .38596(4)  .47720(10)
  .14110(8)  .0096(2)
  C11  .34108(5)  .5017(2)  .21350(10)
  .0061(2)
  C12  .35103(6)  .6351(2)  .30380(10)
  .0093(3)
  C13  .44345(6)  .5744(2)  .13190(10)
  .0067(2)
  C14  .45163(6)  .6890(2)  .04310(10)
  .0079(3)
  C15  .50932(6)  .7666(2)  .02330(10)
  .0096(3)
  C16  .55872(6)  .7322(2)  .09340(10)
  .0093(3)
  C17  .55006(6)  .6194(2)  .18320(10)
  .0078(3)
  C18  .49233(6)  .5400(2)  .20250(10)
  .0081(3)
  H11  .25900(10)
  .4380(4)  .2669(2)  .0202(7)
  H12A  .3164(2)  .6201(6)  .3660(3)  .0370(10)
  H12B  .3488(3)  .7727(4)  .2721(4)  .0440(10)
  H12C  .3964(2)  .6215(7)  .3380(4)  .0440(10)
  H12  .3749(2)  .3995(5)  .0764(3)  .0330(10)
  H14  .4128(2)  .7131(5)  -.0101(3)  .0259(8)
  H15  .5169(2)  .8522(5)  -.0468(3)  .0271(9)
  H16  .60360(10)
  .7915(4)  .0772(3)  .0253(8)
  H17  .58830(10)
  .5909(5)  .2371(3)  .0281(9)
  H18  .4864(2)  .4462(5)  .2695(3)  .0245(8)
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  .0004(4)  .0053(4)  .0016(4)  -.0012(3)  .0  .0
  Cl1  .0048(3)  .0095(3)  .0067(3)  .0009(3)  -.0008(3)  -.0004(3)
  Cl2  .0053(3)  .0093(3)  .0052(3)  -.0022(3)  .0000(2)  .0016(3)
  N1  .0050(3)  .0095(3)  .0050(3)  -.0015(3)  .0003(3)  -.0011(3)
  N2  .0064(3)  .0155(4)  .0070(3)  -.0047(3)  .0010(3)  -.0031(4)
  C11  .0044(4)  .0088(4)  .0050(4)  -.0020(4)  .0006(4)  -.0007(4)
  C12  .0087(5)  .0096(4)  .0097(5)  -.0020(4)  .0004(4)  -.0034(5)
  C13  .0053(4)  .0096(4)  .0053(4)  -.0019(4)  .0004(4)  -.0001(4)
  C14  .0074(5)  .0091(4)  .0070(5)  .0009(4)  -.0008(4)  .0022(5)
  C15  .0089(5)  .0105(5)  .0092(5)  -.0009(4)  .0025(4)  .0009(5)
  C16  .0081(5)  .0088(4)  .0111(5)  -.0015(4)  .0035(4)  -.0011(5)
  C17  .0061(4)  .0105(4)  .0070(5)  -.0007(4)  -.0030(4)  -.0013(5)
  C18  .0087(5)  .0087(4)  .0069(4)  -.0016(4)  -.0024(4)  .0033(5)
  H11  .0169(11)  .0280(10)
  .0160(10)
  -.0030(10)
  .0049(10)  -.0080(10)
  H12A  .033(2)  .052(2)  .025(2)  -.025(2)  .0200(10)
  -.021(2)
  H12B  .084(3)  .0130(10)
  .036(2)  -.002(2)  .002(2)  .0010(10)
  H12C  .024(2)  .068(2)  .040(2)  .013(2)  -.015(2)  -.032(2)
  H12  .0273(15)  .051(2)  .0200(10)
  -.020(2)  .0110(10)
  -.019(2)
  H14  .0226(15)  .035(2)  .0210(10)
  .0040(10)
  -.0090(10)
  .004(2)
  H15  .0378(19)  .0250(10)
  .0190(10)
  -.0040(10)
  .0070(10)
  .0080(10)
  H16  .0160(12)  .0280(10)
  .031(2)  -.0080(10)
  .0050(10)
  .002(2)
  H17  .0187(13)  .036(2)  .030(2)  -.0020(10)
  -.0100(10)
  .004(2)
  H18  .0267(14)  .0260(10)
  .0210(10)
  -.0070(10)
  -.0040(10)
  .0140(10)
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
  Re N1 1 2.0888(12) n
  Re Cl1 1 2.3532(9) n
  Re Cl2 1 2.3764(12) n
  N1 H11 1 1.017(3) n
  N1 C11 1 1.3207(15) n
  N2 H12 1 1.012(4) n
  N2 C11 1 1.3350(15) n
  N2 C13 1 1.4334(15) n
  C11 C12 1 1.499(2) n
  C12 H12C 1 1.073(4) n
  C12 H12B 1 1.075(4) n
  C12 H12A 1 1.081(4) n
  C13 C14 1 1.3940(18) n
  C13 C18 1 1.3957(18) n
  C14 H14 1 1.084(4) n
  C14 C15 1 1.3901(19) n
  C15 H15 1 1.083(4) n
  C15 C16 1 1.401(2) n
  C16 H16 1 1.080(3) n
  C16 C17 1 1.3985(19) n
  C17 H17 1 1.083(4) n
  C17 C18 1 1.3949(18) n
  C18 H18 1 1.084(3) n