#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011287.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_2011287
loop_
_publ_author_name
'Lu, Zhong-Lin'
'Xiao, Wen'
'Chen, Zhong-Ning'
'Gong, Xiao-Yang'
'Shanmuga Sundara Raj, S.'
'Razak, Ibrahim Abdul'
'Fun, Hoong-Kun'
_publ_section_title
;
4,5-Diaza-9-fluorenone benzoylhydrazone monohydrate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1017
_journal_page_last               1018
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C18 H12 N4 O, H2 O'
_chemical_formula_sum            'C18 H14 N4 O2'
_chemical_formula_weight         318.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 114.9290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4880(2)
_cell_length_b                   22.7523(2)
_cell_length_c                   8.7810(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1537.80(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.375
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_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               2011287
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
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
N1 1.2290(2) .57696(9) -.1370(2) .0388(5) Uani d . 1 . . N
N2 1.2709(2) .52004(8) .1917(2) .0379(5) Uani d . 1 . . N
N3 .7533(2) .64431(9) -.0334(2) .0394(5) Uani d . 1 . . N
N4 .6726(2) .64123(9) .0728(3) .0422(5) Uani d . 1 . . N
H4A .7005 .6151 .1506 .051 Uiso calc R 1 . . H
O1 .5059(2) .71954(9) -.0606(2) .0633(6) Uani d . 1 . . O
C1 1.1873(3) .61027(11) -.2742(3) .0474(7) Uani d . 1 . . C
H1A 1.2598 .6086 -.3293 .057 Uiso calc R 1 . . H
C2 1.0443(4) .64703(12) -.3401(3) .0511(7) Uani d . 1 . . C
H2A 1.0233 .6691 -.4359 .061 Uiso calc R 1 . . H
C3 .9327(3) .65059(11) -.2620(3) .0444(6) Uani d . 1 . . C
H3A .8347 .6745 -.3039 .053 Uiso calc R 1 . . H
C4 .9730(3) .61730(10) -.1199(3) .0339(5) Uani d . 1 . . C
C5 .8896(3) .61279(10) -.0029(3) .0343(5) Uani d . 1 . . C
C6 1.0022(3) .57315(10) .1337(3) .0318(5) Uani d . 1 . . C
C7 1.0036(3) .55506(11) .2851(3) .0406(6) Uani d . 1 . . C
H7A .9170 .5665 .3174 .049 Uiso calc R 1 . . H
C8 1.1394(3) .51917(11) .3863(3) .0445(6) Uani d . 1 . . C
H8A 1.1458 .5065 .4895 .053 Uiso calc R 1 . . H
C9 1.2649(3) .50218(11) .3345(3) .0434(6) Uani d . 1 . . C
H9A 1.3512 .4766 .4032 .052 Uiso calc R 1 . . H
C10 1.1398(3) .55455(10) .0955(3) .0306(5) Uani d . 1 . . C
C11 1.1208(3) .58223(10) -.0623(3) .0328(5) Uani d . 1 . . C
C12 .5447(3) .68221(11) .0484(3) .0420(6) Uani d . 1 . . C
C13 .4626(3) .68010(10) .1692(3) .0416(6) Uani d . 1 . . C
C14 .3023(3) .70743(11) .1213(4) .0505(7) Uani d . 1 . . C
H14A .2461 .7235 .0143 .061 Uiso calc R 1 . . H
C15 .2264(4) .71070(12) .2336(4) .0612(8) Uani d . 1 . . C
H15A .1180 .7283 .2007 .073 Uiso calc R 1 . . H
C16 .3093(4) .68845(13) .3912(5) .0650(8) Uani d . 1 . . C
H16A .2591 .6922 .4665 .078 Uiso calc R 1 . . H
C17 .4663(4) .66050(13) .4403(4) .0638(8) Uani d . 1 . . C
H17A .5206 .6443 .5473 .077 Uiso calc R 1 . . H
C18 .5440(3) .65644(12) .3289(4) .0529(7) Uani d . 1 . . C
H18A .6508 .6378 .3620 .063 Uiso calc R 1 . . H
O1W .6154(2) .52798(9) .1980(2) .0484(5) Uani d . 1 . . O
H1W1 .636(4) .4933(15) .152(4) .089(11) Uiso d . 1 . . H
H2W1 .502(5) .5253(15) .173(5) .113(14) Uiso d . 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
N1 .0433(12) .0411(12) .0456(12) .0036(9) .0320(10) .0005(10)
N2 .0332(11) .0428(12) .0416(11) .0027(8) .0197(9) .0055(10)
N3 .0401(11) .0409(12) .0502(12) .0060(9) .0317(10) .0010(9)
N4 .0427(12) .0445(13) .0538(13) .0100(9) .0342(11) .0072(10)
O1 .0689(13) .0576(13) .0865(14) .0240(10) .0553(11) .0231(11)
C1 .0580(17) .0518(17) .0535(16) .0043(13) .0440(14) .0063(14)
C2 .0686(18) .0507(17) .0481(15) .0073(13) .0384(14) .0121(13)
C3 .0531(15) .0413(15) .0479(15) .0120(11) .0301(13) .0091(12)
C4 .0375(13) .0341(13) .0386(13) .0032(10) .0245(11) .0004(11)
C5 .0355(13) .0349(13) .0404(13) .0000(10) .0237(11) -.0005(11)
C6 .0327(12) .0327(13) .0365(12) -.0012(9) .0209(10) -.0020(10)
C7 .0383(13) .0521(16) .0412(14) -.0023(11) .0264(12) .0011(12)
C8 .0433(15) .0568(17) .0360(13) -.0072(12) .0193(12) .0054(12)
C9 .0369(13) .0486(16) .0434(14) .0028(11) .0157(12) .0110(12)
C10 .0311(12) .0315(12) .0332(12) -.0007(9) .0175(10) -.0022(10)
C11 .0363(13) .0324(13) .0391(13) -.0006(10) .0252(11) -.0022(10)
C12 .0416(14) .0366(15) .0598(17) .0030(11) .0332(13) -.0007(13)
C13 .0378(13) .0358(14) .0632(17) -.0030(10) .0331(13) -.0100(12)
C14 .0474(15) .0357(15) .083(2) .0016(11) .0422(15) -.0045(13)
C15 .0539(17) .0458(17) .111(3) .0034(13) .0617(19) -.0010(18)
C16 .076(2) .0556(19) .098(2) -.0038(16) .070(2) -.0063(18)
C17 .072(2) .071(2) .070(2) .0039(16) .0511(18) .0004(16)
C18 .0453(15) .0640(19) .0588(17) .0076(13) .0312(14) -.0038(15)
O1W .0393(11) .0476(12) .0678(13) .0062(8) .0318(10) .0010(10)
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
N1 C1 . 1.339(3) y
N1 C11 . 1.340(3) y
N2 C10 . 1.332(3) y
N2 C9 . 1.339(3) y
N3 C5 . 1.290(3) y
N3 N4 . 1.371(3) y
N4 C12 . 1.378(3) y
N4 H4A . .8600 ?
O1 C12 . 1.216(3) y
C1 C2 . 1.384(4) ?
C1 H1A . .9300 ?
C2 C3 . 1.387(3) ?
C2 H2A . .9300 ?
C3 C4 . 1.374(3) ?
C3 H3A . .9300 ?
C4 C11 . 1.390(3) ?
C4 C5 . 1.476(3) ?
C5 C6 . 1.483(3) ?
C6 C7 . 1.387(3) ?
C6 C10 . 1.410(3) ?
C7 C8 . 1.386(3) ?
C7 H7A . .9300 ?
C8 C9 . 1.379(3) ?
C8 H8A . .9300 ?
C9 H9A . .9300 ?
C10 C11 . 1.467(3) ?
C12 C13 . 1.496(3) ?
C13 C18 . 1.384(4) ?
C13 C14 . 1.390(3) ?
C14 C15 . 1.390(4) ?
C14 H14A . .9300 ?
C15 C16 . 1.358(4) ?
C15 H15A . .9300 ?
C16 C17 . 1.372(4) ?
C16 H16A . .9300 ?
C17 C18 . 1.394(4) ?
C17 H17A . .9300 ?
C18 H18A . .9300 ?
O1W H1W1 . .94(4) ?
O1W H2W1 . .90(4) ?