#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006289.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_2006289
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  848
_journal_page_last  850
_publ_section_title
;
[N,N'-Bis(salicylidene)-1,2-diamino-2-methylpropane]copper(II)
;
loop_
_publ_author_name
 'Jem-Mau Lo'
 'Hsueh-Hua Yao'
 'Fen-Ling Liao'
 'Sue-Lein Wang'
 'Tian-Huey Lu'
_chemical_formula_moiety  '[Cu(C18 H18 N2 O2)]'
_chemical_formula_sum  'C18 H18 Cu N2 O2'
_chemical_formula_weight  357.9
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'P b c a'
_cell_length_a  16.1059(4)
_cell_length_b  11.5721(2)
_cell_length_c  17.6135(3)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  3282.81(17)
_cell_formula_units_Z  8
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.448
_refine_ls_R_factor_obs   .0343
_refine_ls_wR_factor_obs   .0408
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 Cu1  .63431(2)  .03471(3)  .48984(2)  .04104(17)
 O1  .69169(15)  -.01225(18)  .57771(14)  .0499(8)
 O2  .60782(15)  -.1224(19)  .47084(15)  .0548(9)
 N1  .67953(18)  .1900(2)  .48936(14)  .0414(9)
 N2  .56108(16)  .0914(2)  .41096(15)  .0426(9)
 C1  .7353(2)  .2265(3)  .5352(2)  .0450(10)
 C2  .76958(19)  .1632(3)  .59804(18)  .0390(10)
 C3  .8292(2)  .2206(3)  .6435(2)  .0500(10)
 C4  .8627(2)  .1699(3)  .7068(2)  .0540(10)
 C5  .8347(2)  .0604(3)  .7278(2)  .0570(10)
 C6  .7777(2)  .0011(3)  .6847(2)  .0560(10)
 C7  .7449(2)  .0505(3)  .61781(19)  .0410(10)
 C8  .5540(2)  -.1634(3)  .42099(19)  .0470(10)
 C9  .5457(2)  -.2851(3)  .4148(2)  .0580(10)
 C10  .4878(2)  -.3336(3)  .3668(2)  .0630(10)
 C11  .4374(3)  -.2648(4)  .3217(2)  .0680(10)
 C12  .4448(2)  -.1455(3)  .3246(2)  .0570(10)
 C13  .50376(18)  -.0932(3)  .37313(19)  .0460(10)
 C14  .5101(2)  .0304(3)  .3709(2)  .0460(10)
 C15  .5628(2)  .2168(3)  .40524(19)  .0490(10)
 C16  .6511(2)  .2610(3)  .42248(19)  .0500(10)
 C17  .6473(3)  .3895(3)  .4408(3)  .0760(10)
 C18  .7104(2)  .2360(4)  .3577(2)  .0640(10)
 H1A  .75290  .30770  .52220 ?
 H3A  .84660  .30500  .62360 ?
 H4A  .89400  .21880  .73910 ?
 H5A  .85920  .01900  .77910 ?
 H6A  .76020  -.08600  .69060 ?
 H9A  .57700  -.33820  .45620 ?
 H10A  .49380  -.43500  .36570 ?
 H11A  .38270  -.30290  .29350 ?
 H12A  .40190  -.09980  .28060 ?
 H14A  .47350  .07700  .32510 ?
 H15A  .54110  .24840  .35500 ?
 H15B  .52910  .24840  .45200 ?
 H17A  .62600  .43100  .39840 ?
 H17B  .61410  .40390  .49720 ?
 H17C  .70140  .43580  .44150 ?
 H18A  .71270  .14330  .34430 ?
 H18B  .68640  .27860  .30840 ?
 H18C  .77510  .25830  .37380 ?
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
 Cu1 .0430(10)
 .0380(10)
   .0420(10)
  .0020(10)
 -.0070(10)
 .0010(10)
 O1 .062(2) .0360(10)
  .052(2) .0040(10)
   -.0200(10)
   -.0040(10)
 O2 .061(2) .0410(10)
  .063(2) -.0020(10)
 -.0230(10)
 .0010(10)
 N1 .045(2) .0390(10)
  .040(2) .0040(10)
   -.0030(10)
   -.0020(10)
 N2 .040(2) .045(2) .044(2) .0040(10)
   -.0020(10)
   .0020(10)
 C1 .047(2) .038(2) .050(2) .006(2) -.001(2) -.003(2)
 C2 .039(2) .037(2) .041(2) .000(2) -.0030(10)
   .0020(10)
 C3 .048(2) .044(2) .058(2) -.002(2) -.004(2) -.005(2)
 C4 .055(2) .057(2) .051(2) -.004(2) -.015(2) -.005(2)
 C5 .060(2) .056(2) .055(2) .006(2) -.017(2) .003(2)
 C6 .069(3) .043(2) .055(3) .007(2) -.022(2) .001(2)
 C7 .042(2) .038(2) .043(2) -.0010(10)
 -.006(2) .006(2)
 C8 .039(2) .057(2) .044(2) -.005(2) .000(2) -.009(2)
 C9 .065(3) .047(2) .063(3) -.002(2) -.005(2) -.011(2)
 C10 .070(3) .062(2) .057(2) -.010(2) -.002(2) -.016(2)
 C11 .061(2) .081(3) .061(3) -.013(2) .000(2) -.026(2)
 C12 .044(2) .081(3) .046(2) -.004(2) -.002(2) -.012(2)
 C13 .034(2) .059(2) .044(2) -.006(2) .002(2) -.002(2)
 C14 .035(2) .066(2) .038(2) .001(2) .0000(10)
   .003(2)
 C15 .055(2) .050(2) .044(2) .007(2) -.009(2) .005(2)
 C16 .057(2) .047(2) .046(2) .014(2) -.006(2) -.003(2)
 C17 .106(3) .041(2) .081(3) .017(2) -.034(3) -.009(2)
 C18 .057(2) .089(3) .045(2) .013(2) -.001(2) -.011(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
 Cu1 O1 1.883(2) yes
 Cu1 O2 1.897(2) yes
 Cu1 N1 1.939(3) yes
 Cu1 N2 1.937(3) yes
 O1 C7 1.327(4) yes
 O2 C8 1.323(4) yes
 N1 C1 1.279(4) yes
 N1 C16 1.507(4) yes
 N2 C14 1.292(4) yes
 N2 C15 1.455(4) yes
 C1 C2 1.437(5) no
 C2 C3 1.415(5) no
 C2 C7 1.407(4) no
 C3 C4 1.370(5) no
 C4 C5 1.395(5) no
 C5 C6 1.374(5) no
 C6 C7 1.412(5) no
 C8 C9 1.418(5) no
 C8 C13 1.423(5) no
 C9 C10 1.378(5) no
 C10 C11 1.388(6) no
 C11 C12 1.386(6) no
 C12 C13 1.413(5) no
 C13 C14 1.435(5) no
 C15 C16 1.542(5) no
 C16 C17 1.524(5) no
 C16 C18 1.515(5) no
_cod_database_code 2006289