#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202605.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_2202605
loop_
_publ_author_name
'Krivokapi\'c, Alexander'
'Wilson, Craig J.'
'Watkin, David J.'
'Anderson, Harry L.'
_publ_section_title
;
N,N'-Bis(4-iodophenyl)diazene N-oxide
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1022
_journal_page_last               o1024
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C12 H8 I2 N2 O1'
_chemical_formula_moiety         'C12 H8 I2 N2 O1'
_chemical_formula_sum            'C12 H8 I2 N2 O'
_chemical_formula_weight         450.02
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'I 2 c b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.01190(10)
_cell_length_b                   7.2082(2)
_cell_length_c                   59.0233(18)
_cell_measurement_temperature    150
_cell_volume                     2557.77(11)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    2.337
_[local]_cod_chemical_formula_sum_orig 'C12 H8 I2 N2 O1'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               2202605
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z+1/2
x,-y,-z
x+1/2,-y+1/2,-z+1/2
x,-y+1/2,z+1/2
x+1/2,-y+1,z+1
x,y+1/2,-z+1/2
x+1/2,y+1,-z+1
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_occupancy
_atom_site_type_symbol
I1 0.7945(13) 0.2264(4) 0.52342(8) 0.0512 Uani 0.802(8) I
I2 -0.1290(10) 0.2883(2) 0.72751(4) 0.0371 Uani 0.802(8) I
C1 0.6587(16) 0.2379(9) 0.55608(12) 0.0312 Uani 0.802(8) C
C2 0.7826(16) 0.1710(9) 0.57436(14) 0.0348 Uani 0.802(8) C
C3 0.6882(14) 0.1798(8) 0.59614(12) 0.0348 Uani 0.802(8) C
C4 0.4740(12) 0.2548(8) 0.59870(9) 0.0280 Uani 0.802(8) C
C5 0.3592(14) 0.3208(8) 0.58020(12) 0.0324 Uani 0.802(8) C
C6 0.4471(16) 0.3125(9) 0.55870(13) 0.0368 Uani 0.802(8) C
C7 0.0589(16) 0.2680(8) 0.69762(12) 0.0291 Uani 0.802(8) C
C8 0.2717(16) 0.1925(9) 0.69799(14) 0.0355 Uani 0.802(8) C
C9 0.3930(15) 0.1755(9) 0.67824(13) 0.0391 Uani 0.802(8) C
C10 0.3040(11) 0.2337(7) 0.65805(9) 0.0331 Uani 0.802(8) C
C11 0.0894(14) 0.3111(8) 0.65727(12) 0.0352 Uani 0.802(8) C
C12 -0.0342(16) 0.3277(9) 0.67726(14) 0.0304 Uani 0.802(8) C
N1 0.3773(16) 0.2668(8) 0.62055(11) 0.0344 Uani 0.802(8) N
N2 0.4321(12) 0.2134(9) 0.63721(12) 0.0364 Uani 0.802(8) N
O1 0.6288(13) 0.1353(9) 0.64031(12) 0.0506 Uani 0.802(8) O
I201 0.826(3) 0.2238(17) 0.5215(4) 0.0512 Uani 0.198(8) I
I202 -0.0814(19) 0.2800(10) 0.72716(19) 0.0371 Uani 0.198(8) I
O201 0.096(3) 0.3700(17) 0.6112(5) 0.0419 Uani 0.198(8) O
N201 0.296(3) 0.2953(17) 0.6130(3) 0.0391 Uani 0.198(8) N
N202 0.344(4) 0.255(2) 0.6301(3) 0.0402 Uani 0.198(8) N
C201 0.650(5) 0.248(2) 0.5519(4) 0.0333 Uani 0.198(8) C
C202 0.749(4) 0.187(2) 0.5719(5) 0.0342 Uani 0.198(8) C
C203 0.630(3) 0.2030(14) 0.5921(4) 0.0342 Uani 0.198(8) C
C204 0.418(3) 0.2796(13) 0.5921(3) 0.0336 Uani 0.198(8) C
C205 0.322(4) 0.3405(16) 0.5720(3) 0.0372 Uani 0.198(8) C
C206 0.438(5) 0.325(2) 0.5517(3) 0.0370 Uani 0.198(8) C
C207 0.059(3) 0.2724(15) 0.6949(3) 0.0292 Uani 0.198(8) C
C208 0.271(3) 0.1994(15) 0.6922(3) 0.0336 Uani 0.198(8) C
C209 0.364(3) 0.1938(15) 0.6707(3) 0.0327 Uani 0.198(8) C
C210 0.246(3) 0.2607(15) 0.6522(3) 0.0364 Uani 0.198(8) C
C211 0.032(3) 0.3341(15) 0.6550(3) 0.0327 Uani 0.198(8) C
C212 -0.063(4) 0.3400(16) 0.6766(4) 0.0307 Uani 0.198(8) C
H101 0.5458 0.1208 0.6786 0.0469 Uiso 0.802(8) H
H102 0.3375 0.1503 0.7127 0.0426 Uiso 0.802(8) H
H104 -0.1874 0.3817 0.6769 0.0365 Uiso 0.802(8) H
H105 0.0256 0.3540 0.6425 0.0422 Uiso 0.802(8) H
H2101 0.5164 0.1415 0.6685 0.0392 Uiso 0.198(8) H
H2102 0.3554 0.1515 0.7056 0.0403 Uiso 0.198(8) H
H2104 -0.2152 0.3920 0.6788 0.0368 Uiso 0.198(8) H
H2105 -0.0519 0.3820 0.6416 0.0393 Uiso 0.198(8) H
H2041 0.6983 0.1597 0.6066 0.0411 Uiso 0.198(8) H
H2042 0.9016 0.1318 0.5717 0.0411 Uiso 0.198(8) H
H2044 0.3697 0.3686 0.5371 0.0444 Uiso 0.198(8) H
H2045 0.1692 0.3955 0.5721 0.0446 Uiso 0.198(8) H
H41 0.7724 0.1334 0.6096 0.0418 Uiso 0.802(8) H
H42 0.9347 0.1182 0.5720 0.0418 Uiso 0.802(8) H
H44 0.3612 0.3588 0.5453 0.0442 Uiso 0.802(8) H
H45 0.2083 0.3761 0.5824 0.0389 Uiso 0.802(8) 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
I1 0.0700(16) 0.0544(4) 0.0290(10) -0.0077(7) 0.0141(7) -0.0057(3)
I2 0.0341(12) 0.0453(3) 0.0320(3) -0.0011(5) 0.0050(6) -0.0012(3)
C1 0.042(4) 0.030(4) 0.021(4) -0.001(3) -0.007(4) 0.004(3)
C2 0.035(4) 0.028(4) 0.041(4) 0.009(4) -0.006(4) 0.000(3)
C3 0.043(5) 0.028(4) 0.034(4) 0.007(4) -0.010(4) 0.008(3)
C4 0.034(4) 0.025(4) 0.025(4) -0.002(3) 0.006(3) 0.007(3)
C5 0.030(4) 0.034(4) 0.034(4) 0.008(4) -0.004(4) 0.006(3)
C6 0.041(4) 0.040(5) 0.030(5) 0.001(4) -0.003(4) 0.015(4)
C7 0.031(4) 0.029(4) 0.027(4) -0.001(3) 0.006(3) 0.000(3)
C8 0.030(4) 0.035(4) 0.042(5) 0.004(4) 0.010(4) 0.009(3)
C9 0.043(5) 0.029(4) 0.045(4) 0.002(4) 0.006(4) 0.011(4)
C10 0.034(4) 0.028(4) 0.037(4) -0.001(3) 0.004(3) 0.000(3)
C11 0.046(5) 0.027(4) 0.033(4) 0.001(4) -0.003(4) 0.006(4)
C12 0.027(4) 0.024(4) 0.040(4) 0.005(3) -0.002(3) -0.001(3)
N1 0.037(4) 0.038(4) 0.028(3) -0.011(4) 0.011(3) -0.008(3)
N2 0.038(4) 0.033(3) 0.038(3) 0.005(3) 0.008(3) -0.001(3)
O1 0.048(4) 0.063(5) 0.040(4) 0.027(4) 0.003(3) -0.001(3)
I201 0.0700(16) 0.0544(4) 0.0290(10) -0.0077(7) 0.0141(7) -0.0057(3)
I202 0.0341(12) 0.0453(3) 0.0320(3) -0.0011(5) 0.0050(6) -0.0012(3)
O201 0.050(9) 0.040(10) 0.032(9) 0.008(8) 0.007(8) -0.002(8)
N201 0.046(6) 0.037(6) 0.034(5) 0.004(5) 0.012(5) 0.001(5)
N202 0.042(6) 0.040(6) 0.039(6) 0.009(5) 0.006(5) -0.007(6)
C201 0.043(7) 0.033(7) 0.024(6) 0.001(6) -0.010(6) 0.003(6)
C202 0.040(7) 0.028(7) 0.034(6) 0.007(6) -0.008(6) 0.003(6)
C203 0.047(7) 0.027(7) 0.029(7) 0.005(7) -0.011(6) 0.015(7)
C204 0.041(6) 0.031(6) 0.028(6) 0.004(5) 0.004(5) 0.005(6)
C205 0.041(8) 0.035(7) 0.036(6) 0.007(7) -0.001(6) 0.016(7)
C206 0.043(7) 0.038(7) 0.030(6) 0.002(7) -0.004(7) 0.015(7)
C207 0.031(6) 0.027(7) 0.029(5) -0.001(6) 0.008(6) 0.007(6)
C208 0.031(7) 0.029(7) 0.041(6) 0.001(7) 0.015(7) 0.014(7)
C209 0.040(10) 0.020(10) 0.035(8) 0.000(10) 0.016(8) 0.017(9)
C210 0.039(5) 0.029(5) 0.041(5) 0.003(5) 0.006(4) 0.006(5)
C211 0.042(7) 0.022(7) 0.034(7) 0.002(6) -0.002(6) 0.002(7)
C212 0.029(6) 0.026(7) 0.037(6) 0.005(6) -0.001(6) 0.003(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 C1 . . 2.095(6) yes
I2 C7 . . 2.098(6) yes
C1 C2 . . 1.397(7) yes
C1 C6 . . 1.390(8) yes
C2 C3 . . 1.407(8) yes
C2 H42 . . 1.000 no
C3 C4 . . 1.405(7) yes
C3 H41 . . 1.000 no
C4 C5 . . 1.377(7) yes
C4 N1 . . 1.417(6) yes
C5 C6 . . 1.376(7) yes
C5 H45 . . 1.000 no
C6 H44 . . 1.000 no
C7 C8 . . 1.391(8) yes
C7 C12 . . 1.394(8) yes
C8 C9 . . 1.380(8) yes
C8 H102 . . 1.000 no
C9 C10 . . 1.372(7) yes
C9 H101 . . 1.000 no
C10 C11 . . 1.406(7) yes
C10 N2 . . 1.459(7) yes
C11 C12 . . 1.400(7) yes
C11 H105 . . 1.000 no
C12 H104 . . 1.000 no
N2 O1 . . 1.322(7) yes
I201 C201 . . 2.088(9) yes
I202 C207 . . 2.083(9) yes
O201 N201 . . 1.321(9) yes
N201 N202 . . 1.090(9) yes
N201 C204 . . 1.438(9) yes
N202 C210 . . 1.433(9) yes
C201 C202 . . 1.391(9) yes
C201 C206 . . 1.393(9) yes
C202 C203 . . 1.396(9) yes
C202 H2042 . . 1.000 no
C203 C204 . . 1.393(9) yes
C203 H2041 . . 1.000 no
C204 C205 . . 1.389(9) yes
C205 C206 . . 1.392(9) yes
C205 H2045 . . 1.000 no
C206 H2044 . . 1.000 no
C207 C208 . . 1.389(9) yes
C207 C212 . . 1.392(9) yes
C208 C209 . . 1.387(9) yes
C208 H2102 . . 1.000 no
C209 C210 . . 1.387(9) yes
C209 H2101 . . 1.000 no
C210 C211 . . 1.398(9) yes
C211 C212 . . 1.393(9) yes
C211 H2105 . . 1.000 no
C212 H2104 . . 1.000 no
H101 H2101 . . 0.642 no
H102 H2102 . . 0.433 no
H104 H2104 . . 0.213 no
H105 H2105 . . 0.510 no