#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004748.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_2004748
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume    'C52'
_journal_page_first     919
_journal_page_last     923
_publ_section_title
;
Structures of Four p-Amidoperbenzoic  Acids
;
_chemical_formula_moiety     'C10 H11 N O4'
_chemical_formula_sum     'C10 H11 N O4'
_chemical_formula_weight     209.20
_symmetry_cell_setting    'monoclinic'
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'
_symmetry_space_group_name_H-M     'C c'
_cell_length_a     4.8853(10)
_cell_length_b     15.680(4)
_cell_length_c     12.793(3)
_cell_angle_alpha     90.00
_cell_angle_beta     92.21(2)
_cell_angle_gamma     90.00
_cell_volume     979.3(4)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.419
_cell_measurement_temperature     296(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(4) 1  .1129  .0092(2)  .3178  .0344(7)
C(7) 1  .3122(8)  -.0411(2)  .3820(3)  .0356(7)
N(1) 1 -0.4648(8)  .1496(2)  .1406(3)  .0409(6)
H(1N) 1 -0.4837(8)  .1308(2)  .0776(3)  .041(9)
O(72) 1  .4405(9)  -.0974(2)  .3227(3)  .0574(8)
C(1) 1 -0.2745(8)  .1055(2)  .2044(3)  .0333(6)
C(2) 1 -0.1250(9)  .0424(2)  .1551(3)  .0439(8)
H(2) 1 -0.1553(9)  .0323(2)  .0840(3)  .051(5)
C(3) 1  .0675(8)  -.0050(2)  .2113(3)  .0433(8)
H(3) 1  .1674(8)  -.0467(2)  .1778(3)  .051(5)
C(6) 1 -0.2273(9)  .1200(2)  .3104(3)  .0425(8)
H(6) 1 -0.3252(9)  .1622(2)  .3439(3)  .051(5)
O(73) 1  .6335(9) -0.1479(2)  .3863(3)  .0618(8)
O(71) 1  .3549(9)  -.0337(2)  .4741(3)  .0533(7)
C(5) 1  -.0356(9)  .0721(2)  .3665(3)  .0405(7)
H(5) 1  -.0056(9)  .0821(2)  .4376(3)  .051(5)
C(8) 1 -0.6231(9)  .2169(2)  .1626(4)  .0404(7)
O(8) 1 -0.6192(9)  .2515(2)  .2481(3)  .0586(7)
C(10) 1 -0.9830(12)  .3201(3)  .0904(5)  .0647(11)
H(101) 1
        -01.0881(12)  .3346(3)  .0280(5)  .136(16)
H(102) 1 -0.8731(12)  .3680(3)  .1124(5)  .136(16)
H(103) 1
        -01.1047(12)  .3052(3)  .1447(5)  .136(16)
C(9) 1 -0.8002(10)  .2455(3)  .0687(4)  .0527(9)
H(91) 1 -0.6818(10)  .2608(3)  .0125(4)  .081(11)
H(92) 1 -0.9130(10)  .1980(3)  .0448(4)  .081(11)
H(73) 1  .746(13)   -0.181(4)    .342(5)    .094(18)