#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007185.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_2007185
loop_
_publ_author_name
'Nicol\'o, Francesco'
'Cusumano, Matteo'
'Di Pietro, Maria Letizia'
'Scopelliti, Rosario'
'Bruno, Giuseppe'
_publ_section_title
;
Dichloro[6,7-dimethyl-2,3-bis(2-pyridyl-N)quinoxaline]palladium(II)
Monohydrate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              485
_journal_page_last               487
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         '[Pd Cl2 (C20 H16 N4 ) ] , H2 O'
_chemical_formula_sum            'C20 H18 Cl2 N4 O Pd'
_chemical_formula_weight         507.68
_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                 94.096(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7495(9)
_cell_length_b                   13.0024(14)
_cell_length_c                   16.358(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2068.4(4)
_diffrn_ambient_temperature      294(2)
_exptl_crystal_density_diffrn    1.630
_refine_ls_R_factor_obs          .0285
_refine_ls_wR_factor_obs         .0862
_[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               2007185
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'
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
Pd .02130(12) .02994(12) .02309(12) -.00230(7) .00048(7) .00396(7)
Cl1 .0493(4) .0320(3) .0398(4) -.0032(3) -.0031(3) -.0009(3)
Cl2 .0226(3) .0612(4) .0570(5) -.0003(3) -.0012(3) .0105(4)
N1 .0271(11) .0326(11) .0251(11) -.0059(8) -.0006(8) .0018(8)
C1 .047(2) .0428(15) .0285(14) -.0080(13) -.0079(12) .0040(11)
C2 .062(2) .046(2) .032(2) -.0094(14) -.0102(14) -.0075(13)
C3 .060(2) .0326(14) .048(2) -.0059(14) -.008(2) -.0040(13)
C4 .045(2) .0333(14) .0331(14) -.0035(12) -.0047(12) .0037(11)
C5 .0229(12) .0331(12) .0265(12) -.0030(9) -.0007(9) .0023(10)
C6 .0249(12) .0274(11) .0253(12) -.0002(9) .0003(9) .0025(9)
N2 .0300(11) .0368(11) .0271(11) -.0033(9) .0031(9) .0035(9)
C7 .0342(14) .0369(14) .0261(13) .0034(11) .0041(10) .0061(11)
C8 .045(2) .048(2) .0328(14) -.0026(13) .0096(12) .0088(13)
C9 .055(2) .047(2) .0293(14) .0134(14) .0142(13) .0111(12)
C19 .085(3) .063(2) .039(2) .007(2) .029(2) .012(2)
C10 .053(2) .048(2) .0235(13) .0169(14) .0016(12) .0030(12)
C20 .076(3) .077(2) .025(2) .012(2) .004(2) -.001(2)
C11 .041(2) .050(2) .0267(14) .0058(13) -.0035(11) -.0015(12)
C12 .0311(13) .0376(13) .0235(12) .0059(10) .0008(10) .0039(10)
N3 .0272(11) .0352(11) .0253(10) .0004(9) -.0010(8) .0002(8)
C13 .0234(12) .0295(11) .0231(12) .0010(9) .0000(9) .0028(9)
C14 .0229(11) .0288(11) .0230(11) -.0033(9) .0004(9) -.0019(9)
C15 .0247(12) .0393(14) .0297(13) -.0002(10) -.0015(10) -.0009(10)
C16 .0211(13) .056(2) .045(2) -.0026(12) .0034(11) -.0010(14)
C17 .0291(15) .067(2) .038(2) -.0066(13) .0101(12) .0061(14)
C18 .0302(14) .058(2) .0286(14) -.0053(12) .0058(11) .0080(12)
N4 .0229(10) .0345(11) .0252(11) -.0023(8) .0026(8) .0014(8)
O .059(2) .104(3) .165(4) .010(2) -.020(2) -.046(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Pd .57171(2) .503340(10) .138760(10) .02483(8) Uani d . 1 . Pd
Cl1 .61314(8) .67586(5) .15220(4) .0407(2) Uani d . 1 . Cl
Cl2 .34427(7) .52897(7) .09981(5) .0471(2) Uani d . 1 . Cl
N1 .5487(2) .3488(2) .12870(10) .0284(4) Uani d . 1 . N
C1 .5115(3) .3077(2) .0547(2) .0400(6) Uani d . 1 . C
H1 .4936(3) .3510(2) .0100(2) .050 Uiso calc R 1 . H
C2 .4995(3) .2031(2) .0438(2) .0471(7) Uani d . 1 . C
H2 .4755(3) .1761(2) -.0078(2) .050 Uiso calc R 1 . H
C3 .5234(3) .1386(2) .1104(2) .0473(8) Uani d . 1 . C
H3 .5155(3) .0678(2) .1042(2) .050 Uiso calc R 1 . H
C4 .5591(3) .1810(2) .1864(2) .0374(6) Uani d . 1 . C
H4 .5747(3) .1389(2) .2321(2) .050 Uiso calc R 1 . H
C5 .5716(2) .2865(2) .19400(10) .0276(5) Uani d . 1 . C
C6 .6071(2) .3320(2) .27660(10) .0259(5) Uani d . 1 . C
N2 .5308(2) .2992(2) .33470(10) .0313(5) Uani d . 1 . N
C7 .5610(3) .3344(2) .4119(2) .0323(6) Uani d . 1 . C
C8 .4807(3) .3028(2) .4758(2) .0414(7) Uani d . 1 . C
H8 .4096(3) .2560(2) .4649(2) .050 Uiso calc R 1 . H
C9 .5063(3) .3402(2) .5536(2) .0431(7) Uani d . 1 . C
C19 .4159(4) .3077(3) .6204(2) .0613(10) Uani d . 1 . C
H19A .4471(4) .3404(3) .6709(2) .050 Uiso calc PR .50 . H
H19B .4206(4) .2344(3) .6270(2) .050 Uiso calc PR .50 . H
H19C .3226(4) .3277(3) .6056(2) .050 Uiso calc PR .50 . H
H19D .3465(4) .2612(3) .5980(2) .050 Uiso calc PR .50 . H
H19E .3729(4) .3672(3) .6420(2) .050 Uiso calc PR .50 . H
H19F .4709(4) .2740(3) .6634(2) .050 Uiso calc PR .50 . H
C10 .6162(3) .4107(2) .5711(2) .0417(7) Uani d . 1 . C
C20 .6461(4) .4510(3) .6573(2) .0595(9) Uani d . 1 . C
H20A .5817(4) .4218(3) .6926(2) .050 Uiso calc PR .50 . H
H20B .6376(4) .5245(3) .6573(2) .050 Uiso calc PR .50 . H
H20C .7378(4) .4321(3) .6768(2) .050 Uiso calc PR .50 . H
H20D .7230(4) .4971(3) .6585(2) .050 Uiso calc PR .50 . H
H20E .6672(4) .3944(3) .6938(2) .050 Uiso calc PR .50 . H
H20F .5669(4) .4869(3) .6743(2) .050 Uiso calc PR .50 . H
C11 .6950(3) .4417(2) .5098(2) .0393(6) Uani d . 1 . C
H11 .7659(3) .4886(2) .5212(2) .050 Uiso calc R 1 . H
C12 .6703(3) .4035(2) .4293(2) .0308(5) Uani d . 1 . C
N3 .7527(2) .4332(2) .36960(10) .0294(4) Uani d . 1 . N
C13 .7219(2) .3990(2) .29520(10) .0254(5) Uani d . 1 . C
C14 .8211(2) .4296(2) .23390(10) .0250(5) Uani d . 1 . C
C15 .9607(3) .4122(2) .2506(2) .0314(5) Uani d . 1 . C
H15 .9929(3) .3796(2) .2988(2) .050 Uiso calc R 1 . H
C16 1.0510(3) .4441(2) .1944(2) .0409(7) Uani d . 1 . C
H16 1.1449(3) .4325(2) .2041(2) .050 Uiso calc R 1 . H
C17 1.0009(3) .4931(2) .1240(2) .0445(7) Uani d . 1 . C
H17 1.0607(3) .5153(2) .0859(2) .050 Uiso calc R 1 . H
C18 .8621(3) .5089(2) .1104(2) .0388(7) Uani d . 1 . C
H18 .8286(3) .5425(2) .0629(2) .050 Uiso calc R 1 . H
N4 .7733(2) .4768(2) .16450(10) .0275(4) Uani d . 1 . N
O .2817(3) .7692(3) .1868(2) .1106(13) Uani d . 1 . O
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
Pd N4 . 2.010(2) yes
Pd N1 . 2.028(2) yes
Pd Cl1 . 2.2871(7) yes
Pd Cl2 . 2.2874(8) yes
N1 C5 . 1.346(3) yes
N1 C1 . 1.349(3) ?
C1 C2 . 1.375(4) ?
C2 C3 . 1.380(4) ?
C3 C4 . 1.382(4) ?
C4 C5 . 1.381(4) ?
C5 C6 . 1.493(3) yes
C6 N2 . 1.318(3) yes
C6 C13 . 1.434(3) yes
N2 C7 . 1.355(3) yes
C7 C12 . 1.407(4) yes
C7 C8 . 1.412(4) yes
C8 C9 . 1.370(4) yes
C9 C10 . 1.423(5) yes
C9 C19 . 1.511(4) yes
C10 C11 . 1.367(4) yes
C10 C20 . 1.513(4) yes
C11 C12 . 1.412(4) yes
C12 N3 . 1.364(3) yes
N3 C13 . 1.310(3) yes
C13 C14 . 1.496(3) yes
C14 N4 . 1.344(3) yes
C14 C15 . 1.388(3) ?
C15 C16 . 1.381(4) ?
C16 C17 . 1.375(4) ?
C17 C18 . 1.371(4) ?
C18 N4 . 1.349(3) ?