#------------------------------------------------------------------------------
#$Date: 2008-04-05 09:13:02 +0100 (Sat, 05 Apr 2008) $
#$Revision: 340 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100934.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100934
loop_
_publ_author_name
'Pecaut, J.'
'Masse, R.'
_publ_section_title
;
 Structure of bis(2-amino-5-nitropyridinium) dichromate as a step
 towards the design of efficient organic--inorganic non-linear optical
 crystals
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              277
_journal_page_last               282
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C10 H12 N6 O4,Cr2 O7'
_chemical_formula_sum            'C10 H12 Cr2 N6 O11'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P21nb
_cell_formula_units_Z            4
_cell_length_a                   22.454(6)
_cell_length_b                   15.129(2)
_cell_length_c                   5.189(2)
_cell_volume                     1762.9(8)
_diffrn_radiation_type           Ag
_diffrn_radiation_wavelength     0.55941
_exptl_absorpt_coefficient_mu    0.6589
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_F_000             1000
_[local]_cod_data_source_file    pa0281.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cr(1) .0 .31595(2) .75666(7)
Cr(2) -.04770(2) .51297(3) .73989(7)
O(1) .00653(9) .43120(10) .8389(4)
O(2) .05992(9) .27070(10) .8782(4)
O(3) -.00040(10) .30560(10) .4505(3)
O(4) -.06024(9) .27870(10) .8803(4)
O(5) -.10956(9) .4995(2) .8889(4)
O(6) -.01660(10) .60590(10) .8189(4)
O(7) -.05570(10) .5072(2) .4342(4)
N(1) .05760(10) .1303(2) .2433(5)
N(2) .08030(10) -.0184(2) .2641(4)
N(3) .17380(10) -.1661(2) -.1194(6)
C(1) .08610(10) .0616(2) .1476(5)
C(2) .12320(10) .0673(2) -.0730(6)
C(3) .10900(10) -.0922(2) .1812(5)
C(4) .14440(10) -.0857(2) -.0297(6)
C(5) .15160(10) -.0061(2) -.1595(6)
O(8) .17030(10) -.2324(2) .0118(6)
O(9) .19970(10) -.1608(3) -.3269(6)
H(1) .035 .125 .347
H(2) .064 .179 .146
H(3) .058 -.030 .370
H(4) .103 -.148 .280
H(5) .183 .002 -.331
H(6) .128 .122 -.162
N(4) .38600(10) .3343(2) -.2159(5)
N(5) .36460(10) .1862(2) -.2166(4)
N(6) .27260(10) .0395(2) .1689(6)
C(6) .35730(10) .2673(2) -.1112(6)
C(7) .3177(2) .2745(2) .0980(6)
C(8) .28950(10) .2011(3) .1896(6)
C(9) .30020(10) .1197(2) .0720(6)
C(10) .33790(10) .1128(2) -.1304(6)
O(10) .27910(10) -.0291(2) .0504(6)
O(11) .2438(2) .0461(2) .3675(6)
H(7) .415 .323 -.332
H(8) .387 .387 -.118
H(9) .308 .335 .170
H(10) .263 .207 .320
H(11) .348 .058 -.212
H(12) .384 .183 -.327
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N(4) C(6) 1.317(4)
N(4) H(7) 0.91(4)
N(4) H(8) 0.95(4)
N(5) C(6) 1.353(4)
N(5) C(10) 1.341(4)
N(5) H(12) 0.72(3)
N(6) C(9) 1.453(4)
N(6) O(10) 1.215(4)
Cr(1) O(1) 1.801(2)
Cr(1) O(2) 1.636(2)
Cr(1) O(3) 1.597(2)
Cr(1) O(4) 1.597(2)
Cr(2) O(1) 1.810(2)
Cr(2) O(5) 1.603(2)
Cr(2) O(6) 1.622(2)
Cr(2) O(7) 1.599(2)
N(6) O(11) 1.220(4)
C(6) C(7) 1.408(4)
C(7) C(8) 1.363(5)
C(7) H(9) 1.01(3)
C(8) C(9) 1.395(5)
C(8) H(10) 0.90(3)
C(9) C(10) 1.352(4)
C(10) H(11) 0.96(4)
N(1) C(1) 1.318(4)
N(1) H(1) 0.75(3)
N(1) H(2) 0.91(3)
N(2) C(1) 1.360(4)
N(2) C(3) 1.360(4)
N(2) H(3) 0.76(4)
N(3) C(4) 1.460(5)
N(3) O(8) 1.215(5)
N(3) O(9) 1.225(5)
C(1) C(2) 1.419(4)
C(2) C(5) 1.357(5)
C(2) H(6) 0.95(3)
C(3) C(4) 1.356(4)
C(3) H(4) 1.00(3)
C(4) C(5) 1.390(5)
C(5) H(5) 1.15(4)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(6) N(4) H(7) 118(3)
C(6) N(4) H(8) 116(2)
H(7) N(4) H(8) 120(4)
C(6) N(5) C(10) 124.2(2)
C(6) N(5) H(12) 117(3)
C(10) N(5) H(12) 117(3)
C(9) N(6) O(10) 119.1(3)
C(9) N(6) O(11) 116.8(3)
O(10) N(6) O(11) 124.1(3)
N(4) C(6) N(5) 118.1(3)
N(4) C(6) C(7) 124.6(3)
N(5) C(6) C(7) 117.3(3)
C(6) C(7) C(8) 120.0(3)
C(6) C(7) H(9) 119(2)
C(8) C(7) H(9) 121(2)
C(7) C(8) C(9) 119.1(3)
C(7) C(8) H(10) 119(2)
C(9) C(8) H(10) 122(2)
N(6) C(9) C(8) 120.8(3)
N(6) C(9) C(10) 118.1(3)
C(8) C(9) C(10) 121.1(3)
N(5) C(10) C(9) 118.4(3)
N(5) C(10) H(11) 117(2)
C(9) C(10) H(11) 124(2)
O(1) Cr(1) O(2) 104.30(10)
O(1) Cr(1) O(3) 109.40(10)
O(1) Cr(1) O(4) 108.3(3)
O(2) Cr(1) O(3) 110.30(10)
O(2) Cr(1) O(4) 113.20(10)
O(3) Cr(1) O(4) 111.10(10)
O(1) Cr(2) O(5) 111.10(10)
Cr(1) O(1) Cr(2) 122.70(10)
C(1) N(1) H(1) 121(3)
C(1) N(1) H(2) 111(2)
H(1) N(1) H(2) 127(3)
C(2) N(2) C(3) 123.0(2)
C(1) N(2) H(3) 126(3)
C(3) N(2) H(3) 110(3)
C(4) N(3) O(8) 118.6(3)
C(4) N(3) O(9) 116.1(3)
O(8) N(3) O(9) 125.2(4)
N(1) C(1) N(2) 119.2(3)
N(1) C(1) C(2) 122.8(3)
N(2) C(1) C(2) 118.0(3)
C(1) C(2) C(5) 119.5(3)
C(1) C(2) H(6) 121(2)
C(5) C(2) H(6) 120(2)
N(2) C(3) C(4) 118.3(3)
N(2) C(3) H(4) 118(2)
C(4) C(3) H(4) 124(2)
N(3) C(4) C(3) 117.5(3)
N(3) c(4) C(5) 121.0(3)
C(3) C(4) C(5) 121.5(3)
C92) C(5) C(4) 119.7(3)
C(2) C(5) H(5) 118(3)
C(4) C(5) H(5) 123(2)
O(1) Cr(2) O(6) 103.40(10)
O(1) Cr(2) O(7) 108.70(10)
O(5) Cr(2) O(6) 111.20(10)
O(5) Cr(2) O(7) 112.00(10)
O(6) Cr(2) O(7) 110.30(10)