#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200558.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_2200558
loop_
_publ_author_name
'Gelbrich, Thomas'
'Kilburn, Jeremy D.'
'Hursthouse, Michael B.'
_publ_section_title
;
Diisopropyl hydrazocarboxylate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o796
_journal_page_last               o797
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C8 H16 N2 O4'
_chemical_formula_moiety         'C8 H16 N2 O4'
_chemical_formula_sum            'C8 H16 N2 O4'
_chemical_formula_weight         204.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.11(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0299(16)
_cell_length_b                   12.765(3)
_cell_length_c                   10.587(2)
_cell_measurement_temperature    120(2)
_cell_volume                     1084.4(4)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.251
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2200558
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
O1 .2492(2) -.23490(16) -.0148(2) .0231(5) Uani d . 1 . . O
O2 .0593(2) -.14300(17) .0931(2) .0251(6) Uani d . 1 . . O
O3 .4424(2) .04803(17) .1561(2) .0250(6) Uani d . 1 . . O
O4 .2496(2) .17839(16) .13712(19) .0205(5) Uani d . 1 . . O
N1 .2581(3) -.0624(2) -.0204(3) .0232(6) Uani d . 1 . . N
H1 .3353 -.0703 -.0764 .028 Uiso calc R 1 . . H
N2 .2159(3) .03625(19) .0211(2) .0234(7) Uani d . 1 . . N
H2 .1259 .0677 -.0102 .028 Uiso calc R 1 . . H
C1 .2215(5) -.4111(3) -.0826(4) .0372(9) Uani d . 1 . . C
H1A .1974 -.3852 -.1685 .056 Uiso calc R 1 . . H
H1B .1653 -.4784 -.0712 .056 Uiso calc R 1 . . H
H1C .3420 -.4203 -.0694 .056 Uiso calc R 1 . . H
C2 .1907(4) -.3649(3) .1472(3) .0323(8) Uani d . 1 . . C
H2A .1492 -.3102 .2030 .048 Uiso calc R 1 . . H
H2B .3107 -.3743 .1639 .048 Uiso calc R 1 . . H
H2C .1327 -.4308 .1631 .048 Uiso calc R 1 . . H
C3 .1595(4) -.3330(2) .0118(3) .0248(8) Uani d . 1 . . C
H3 .0373 -.3217 -.0042 .030 Uiso calc R 1 . . H
C4 .1791(3) -.1470(2) .0263(3) .0193(7) Uani d . 1 . . C
C5 .3136(4) .0842(2) .1101(3) .0194(7) Uani d . 1 . . C
C6 .3539(4) .2462(2) .2196(3) .0213(7) Uani d . 1 . . C
H6 .4729 .2406 .1957 .026 Uiso calc R 1 . . H
C7 .3381(4) .2133(3) .3553(3) .0284(8) Uani d . 1 . . C
H7A .3783 .1413 .3660 .043 Uiso calc R 1 . . H
H7B .2209 .2171 .3778 .043 Uiso calc R 1 . . H
H7C .4047 .2602 .4104 .043 Uiso calc R 1 . . H
C8 .2918(4) .3558(3) .1948(3) .0288(8) Uani d . 1 . . C
H8A .3049 .3732 .1056 .043 Uiso calc R 1 . . H
H8B .3562 .4052 .2479 .043 Uiso calc R 1 . . H
H8C .1738 .3602 .2148 .043 Uiso calc R 1 . . 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
O1 .0275(12) .0132(12) .0288(13) .0017(9) .0061(9) .0002(10)
O2 .0225(11) .0290(13) .0241(12) .0036(10) .0052(9) .0037(10)
O3 .0219(12) .0303(14) .0231(12) .0039(10) .0024(9) .0009(10)
O4 .0260(11) .0150(11) .0208(12) .0023(9) .0018(9) -.0017(9)
N1 .0287(14) .0149(14) .0267(15) .0017(11) .0090(12) -.0023(12)
N2 .0289(14) .0144(14) .0266(15) .0049(11) -.0023(12) -.0063(12)
C1 .051(2) .025(2) .036(2) -.0006(17) .0004(17) -.0032(17)
C2 .042(2) .0226(19) .032(2) -.0037(15) -.0008(16) .0042(16)
C3 .0262(16) .0147(17) .0332(19) -.0047(13) -.0007(14) -.0007(14)
C4 .0224(16) .0169(17) .0184(16) .0019(13) -.0035(13) -.0010(13)
C5 .0227(16) .0183(17) .0179(16) -.0008(13) .0088(13) -.0015(13)
C6 .0239(15) .0212(17) .0188(17) -.0037(13) .0021(13) -.0059(14)
C7 .0366(18) .031(2) .0175(17) .0023(15) .0041(14) -.0005(15)
C8 .0398(19) .0225(18) .0241(18) -.0025(15) .0030(14) -.0039(15)
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
O1 C4 . 1.336(3) ?
O1 C3 . 1.476(4) ?
O2 C4 . 1.216(3) ?
O3 C5 . 1.217(4) ?
O4 C5 . 1.342(4) ?
O4 C6 . 1.470(4) ?
N1 C4 . 1.354(4) ?
N1 N2 . 1.380(3) ?
N1 H1 . .8800 ?
N2 C5 . 1.351(4) ?
N2 H2 . .8800 ?
C1 C3 . 1.509(5) ?
C1 H1A . .9800 ?
C1 H1B . .9800 ?
C1 H1C . .9800 ?
C2 C3 . 1.503(5) ?
C2 H2A . .9800 ?
C2 H2B . .9800 ?
C2 H2C . .9800 ?
C3 H3 . 1.0000 ?
C6 C8 . 1.504(4) ?
C6 C7 . 1.506(4) ?
C6 H6 . 1.0000 ?
C7 H7A . .9800 ?
C7 H7B . .9800 ?
C7 H7C . .9800 ?
C8 H8A . .9800 ?
C8 H8B . .9800 ?
C8 H8C . .9800 ?