#------------------------------------------------------------------------------
#$Date: 2017-09-12 14:02:29 +0100 (Tue, 12 Sep 2017) $
#$Revision: 200787 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/31/2003183.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_2003183
loop_
_publ_author_name
'T\"ornroos, Karl W.'
_publ_section_title
;
 A Dinitrato(diphenylphenanthroline)palladium(II) Complex
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              238
_journal_page_last               242
_journal_paper_doi               10.1107/S0108270194008887
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C26 H22 N4 O7 Pd1 S1'
_chemical_formula_sum            'C26 H22 N4 O7 Pd S'
_chemical_formula_weight         640.94
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                72.47(1)
_cell_angle_beta                 84.54(1)
_cell_angle_gamma                69.54(1)
_cell_formula_units_Z            2
_cell_length_a                   8.785(2)
_cell_length_b                   11.233(2)
_cell_length_c                   14.555(3)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    153(1)
_cell_measurement_theta_max      13.6
_cell_measurement_theta_min      10.1
_cell_volume                     1283.1(5)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.859
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rhombic prism'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.075
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.94
_refine_ls_extinction_coef       0.0003(3)
_refine_ls_extinction_method     'SHELXL92 (Sheldrick, 1992)'
_refine_ls_shift/esd_max         <0.001
_cod_original_formula_sum        'C26 H22 N4 O7 Pd1 S1'
_cod_database_code               2003183
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pd .18948(5) .11692(4) .44776(3) 0.0153(1)
N(1n) .4422(5) .0774(4) .3095(3) 0.024(1)
N(2n) .2177(6) .3763(4) .3879(3) 0.028(1)
O(1) .2820(4) .1158(3) .3144(2) 0.021(1)
O(2) .5223(4) .0175(4) .3838(3) 0.031(1)
O(3) .4983(5) .1042(4) .2291(3) 0.041(1)
O(4) .1096(5) .3174(3) .4093(3) 0.028(1)
O(5) .1680(6) .4973(4) .3718(3) 0.043(1)
O(6) .3611(5) .3099(4) .3840(4) 0.050(1)
N(1) .2398(5) -.0788(4) .4997(3) 0.016(1)
C(2) .3098(6) -.1717(5) .4559(3) 0.018(1)
C(3) .3410(6) -.3069(5) .5032(3) 0.018(1)
C(4) .3037(5) -.3481(4) .5994(3) 0.017(1)
C(4a) .2257(5) -.2501(4) .6467(3) 0.016(1)
C(5) .1702(6) -.2755(5) .7451(4) 0.019(1)
C(6) .0867(6) -.1761(5) .7832(3) 0.020(1)
C(6a) .0483(5) -.0390(5) .7283(3) 0.017(1)
C(7) -.0459(6) .0719(5) .7618(4) 0.018(1)
C(8) -.0610(6) .1964(5) .7019(4) 0.022(1)
C(9) .0064(6) .2143(5) .6106(3) 0.018(1)
N(10) .0887(5) .1128(4) .5765(3) 0.017(1)
C(1a) .1944(5) -.1174(4) .5936(3) 0.014(1)
C(10a) .1088(5) -.0128(4) .6347(3) 0.015(1)
C(11) .3456(6) -.4927(5) .6515(4) 0.020(1)
C(12) .4468(6) -.5475(5) .7321(4) 0.025(1)
C(13) .4875(7) -.6813(5) .7803(4) 0.031(1)
C(14) .4278(7) -.7606(5) .7482(4) 0.031(1)
C(15) .3297(7) -.7076(5) .6677(5) 0.032(1)
C(16) .2882(7) -.5720(5) .6182(4) 0.025(1)
C(21) -.1274(6) .0579(5) .8567(4) 0.021(1)
C(22) -.1267(6) .1390(5) .9129(4) 0.025(1)
C(23) -.2111(7) .1314(6) .9986(4) 0.033(1)
C(24) -.2924(7) .0432(6) 1.0313(4) 0.039(1)
C(25) -.2940(7) -.0383(6) .9763(4) 0.032(1)
C(26) -.2125(6) -.0310(5) .8894(4) 0.024(1)
S(1) .2328(4) .5109(2) .0716(2) .058(1)
O1(S1) .1316(9) .6128(8) -.0105(6) .063(2)
C1(S1) .1074(14) .4492(12) .1541(9) .063(2)
C2(S1) .3221(16) .3693(12) .0304(8) .063(2)
S(2) .2333(10) .4258(8) .0343(6) .050(3)
O1(S2) .179(3) .570(2) -.0323(1) .047(4)
C1(S2) .438(3) .402(3) .060(2) .047(4)
C2(S2) .157(4) .416(3) .144(2) .047(4)
H(2) .3400(6) -.1461(5) .3904(3) 0.017(5)
H(3) .3880(6) -.3705(5) .4688(3) 0.017(5)
H(5) .1932(6) -.3646(5) .7839(4) 0.017(5)
H(6) .0522(6) -.1971(5) .8481(3) 0.017(5)
H(8) -.1188(6) .2718(5) .7234(4) 0.017(5)
H(9) -.0069(6) .3019(5) .5713(3) 0.017(5)
H(12) .4881(6) -.4932(5) .7542(4) 0.048(9)
H(13) .5567(7) -.7188(5) .8355(4) 0.048(9)
H(14) .4547(7) -.8522(5) .7819(4) 0.048(9)
H(15) .2898(7) -.7626(5) .6455(5) 0.048(9)
H(16) .2210(7) -.5352(5) .5622(4) 0.048(9)
H(22) -.0684(6) .1993(5) .8923(4) 0.036(7)
H(23) -.2124(7) .1887(6) 1.0355(4) 0.036(7)
H(24) -.3475(7) .0376(6) 1.0910(4) 0.033(7)
H(25) -.3512(7) -.0994(6) .9984(4) 0.036(7)
H(26) -.2146(6) -.0867(5) .8520(4) 0.036(7)