#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$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
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year         	1995
_journal_page_first    	238
_journal_page_last    	242
loop_
_publ_author_name
'Karl W. T\"ornroos'
_publ_section_title
;
A Dinitrato(diphenylphenanthroline)palladium(II) Complex
;
_chemical_formula_moiety    	'C26 H22 N4 O7 Pd1 S1'
_chemical_formula_sum            'C26 H22 N4 O7 Pd S'
_[local]_cod_chemical_formula_sum_orig 'C26 H22 N4 O7 Pd1 S1'
_chemical_formula_weight    	640.94
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
_symmetry_space_group_name_H-M    	'P -1'
_cell_length_a    	8.785(2)
_cell_length_b    	11.233(2)
_cell_length_c    	14.555(3)
_cell_angle_alpha    	72.47(1)
_cell_angle_beta    	84.54(1)
_cell_angle_gamma    	69.54(1)
_cell_volume    	1283.1(5)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.659
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	16
_cell_measurement_theta_min    	10.1
_cell_measurement_theta_max    	13.6
_exptl_absorpt_coefficient_mu    	0.859
_cell_measurement_temperature    	153(1)
_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    	?
_exptl_crystal_colour    	'light brown'
_refine_ls_shift/esd_max    	<0.001
_refine_diff_density_max    	0.87
_refine_diff_density_min    	-0.94
_refine_ls_extinction_method    	'SHELXL92 (Sheldrick, 1992)'
_refine_ls_extinction_coef    	0.0003(3)
_atom_type_scat_source    	'IntTabC'
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)
_cod_database_code 2003183