#------------------------------------------------------------------------------
#$Date: 2008-01-26 17:25:03 +0000 (Sat, 26 Jan 2008) $
#$Revision: 20 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004808.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_2004808
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume    	C52
_journal_page_first    	1027
_journal_page_last    	1028
_publ_section_title
;
2,2'-Piperazin-1,4-diyldimethylenebis[6-(benzyliminomethyl)-4-methylphenol]
;
_chemical_formula_sum    	'C36 H40 N4 O2'
_chemical_formula_weight    	560.7
_symmetry_cell_setting    	monoclinic
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'1/2+x,1/2-y,1/2+z'
'-x,-y,-z'
'1/2-x,1/2+y,1/2-z'
_symmetry_space_group_name_H-M    	'P 21/n'
_cell_length_a    	5.931(2)
_cell_length_b    	20.811(3)
_cell_length_c    	12.479(1)
_cell_angle_alpha    	90
_cell_angle_beta    	98.68(3)
_cell_angle_gamma    	90
_cell_volume    	1522.64
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.223
_cell_measurement_temperature    	298
;refall except the phenolic H atom which could not be located from the
difference Fourier
;
;                    1/[\s^2^(F)+0.0038F^2^]
;
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
C1 0.5983(5) 0.1854(1) -0.18580(2) 3.85(7)
C2 0.5001(5) 0.2018(1) -0.29210(2) 4.09(8)
C3 0.6013(5) 0.1813(1) -0.37940(2) 4.43(6)
C4 0.7969(5) 0.1448(1) -0.36560(2) 4.28(6)
C5 0.8893(5) 0.1289(1) -0.25950(2) 4.03(7)
C6 0.7950(5) 0.1476(1) -0.17010(2) 3.73(7)
O7 0.5074(4) 0.2071(1) -0.09930(1) 5.14(5)
C8 0.9113(7) 0.1237(2) -0.45970(1) 5.84(11)
C9 0.2943(5) 0.2419(1) -0.31250(1) 4.78(9)
N10 0.2024(4) 0.2657(1) -0.23610(2) 5.15(9)
C11 -0.0086(5) 0.3034(1) -0.26520(3) 6.08(11)
C12 0.0175(5) 0.3713(1) -0.22590(2) 4.04(8)
C13 -0.1383(6) 0.3994(1) -0.16770(3) 5.77(11)
C14 -0.1195(7) 0.4631(2) -0.13770(3) 7.01(12)
C15 0.0552(8) 0.4994(2) -0.16410(3) 6.80(11)
C16 0.2120(6) 0.4726(1) -0.22010(3) 5.47(9)
C17 0.1920(5) 0.4093(1) -0.25060(2) 4.27(8)
C18 0.9120(5) 0.1292(1) -0.05750(2) 4.32(7)
N19 0.9788(3) 0.0619(1) -0.05140(1) 3.35(5)
C20 0.7810(4) 0.0209(1) -0.04710(2) 3.66(5)
C21 1.1511(4) 0.0492(1) 0.04270(2) 3.54(4)
H3 0.537(5) 0.194(1) -0.453(2) .064(9)
H5 1.024(6) 0.104(2) -0.249(3) .073(11)
H81 0.852(9) 0.142(2) -0.526(4) .119(7)
H82 0.903(8) 0.077(2) -0.468(4) .110(14)
H83 1.049(10) 0.141(2) -0.460(4) .128(18)
H9 0.231(7) 0.250(2) -0.399(3) .079(11)
H111 -0.067(7) 0.304(2) -0.352(3) .106(13)
H112 -0.116(7) 0.280(2) -0.233(3) .116(13)
H13 -0.246(7) 0.373(2) -0.149(3) .096(12)
H14 -0.227(9) 0.485(2) -0.101(4) .125(15)
H15 0.066(7) 0.547(2) -0.151(3) .110(13)
H16 0.333(6) 0.499(2) -0.238(3) .088(11)
H17 0.298(6) 0.390(2) -0.294(3) .090(11)
H181 0.800(6) 0.140(2) -0.001(3) .073(10)
H182 1.036(6) 0.156(2) -0.039(3) .066(10)
H201 0.682(5) 0.007(1) -0.117(2) .131(8)
H202 0.727(5) 0.010(1) 0.026(2) .107(9)
H211 1.098(5) 0.063(1) 0.113(2) .052(8)
H212 1.286(5) 0.079(1) 0.038(2) .066(8)