#------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/04/2010422.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_2010422
loop_
_publ_author_name
'Tornroos, Karl W.'
_publ_section_title
;
A Dinitrato(diphenylphenanthroline)palladium(II) Complex
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              238
_journal_page_last               242
_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
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                72.470(10)
_cell_angle_beta                 84.540(10)
_cell_angle_gamma                69.540(10)
_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_temperature    153.0(10)
_cell_volume                     1283.1(5)
_exptl_crystal_density_diffrn    1.659
_refine_ls_R_factor_obs          0.0329
_refine_ls_wR_factor_obs         0.0757
_cod_original_formula_sum        'C26 H22 N4 O7 Pd1 S1'
_cod_database_code               2010422
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) 0.01530(10)
N(1n) .4422(5) .0774(4) .3095(3) 0.0240(10)
N(2n) .2177(6) .3763(4) .3879(3) 0.0280(10)
O(1) .2820(4) .1158(3) .3144(2) 0.0210(10)
O(2) .5223(4) .0175(4) .3838(3) 0.0310(10)
O(3) .4983(5) .1042(4) .2291(3) 0.0410(10)
O(4) .1096(5) .3174(3) .4093(3) 0.0280(10)
O(5) .1680(6) .4973(4) .3718(3) 0.0430(10)
O(6) .3611(5) .3099(4) .3840(4) 0.0500(10)
N(1) .2398(5) -.0788(4) .4997(3) 0.0160(10)
C(2) .3098(6) -.1717(5) .4559(3) 0.0180(10)
C(3) .3410(6) -.3069(5) .5032(3) 0.0180(10)
C(4) .3037(5) -.3481(4) .5994(3) 0.0170(10)
C(4a) .2257(5) -.2501(4) .6467(3) 0.0160(10)
C(5) .1702(6) -.2755(5) .7451(4) 0.0190(10)
C(6) .0867(6) -.1761(5) .7832(3) 0.0200(10)
C(6a) .0483(5) -.0390(5) .7283(3) 0.0170(10)
C(7) -.0459(6) .0719(5) .7618(4) 0.0180(10)
C(8) -.0610(6) .1964(5) .7019(4) 0.0220(10)
C(9) .0064(6) .2143(5) .6106(3) 0.0180(10)
N(10) .0887(5) .1128(4) .5765(3) 0.0170(10)
C(1a) .1944(5) -.1174(4) .5936(3) 0.0140(10)
C(10a) .1088(5) -.0128(4) .6347(3) 0.0150(10)
C(11) .3456(6) -.4927(5) .6515(4) 0.0200(10)
C(12) .4468(6) -.5475(5) .7321(4) 0.0250(10)
C(13) .4875(7) -.6813(5) .7803(4) 0.0310(10)
C(14) .4278(7) -.7606(5) .7482(4) 0.0310(10)
C(15) .3297(7) -.7076(5) .6677(5) 0.0320(10)
C(16) .2882(7) -.5720(5) .6182(4) 0.0250(10)
C(21) -.1274(6) .0579(5) .8567(4) 0.0210(10)
C(22) -.1267(6) .1390(5) .9129(4) 0.0250(10)
C(23) -.2111(7) .1314(6) .9986(4) 0.0330(10)
C(24) -.2924(7) .0432(6) 1.0313(4) 0.0390(10)
C(25) -.2940(7) -.0383(6) .9763(4) 0.0320(10)
C(26) -.2125(6) -.0310(5) .8894(4) 0.0240(10)
S(1) .2328(4) .5109(2) .0716(2) .0580(10)
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) -.03230(10) .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)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd N(1) . . 1.996(4) yes
Pd N(10) . . 1.989(4) yes
Pd O(1) . . 2.034(3) yes
Pd O(4) . . 2.022(3) yes
N(1n) O(1) . . 1.321(5) yes
N(1n) O(2) . . 1.222(5) yes
N(1n) O(3) . . 1.218(5) yes
N(2n) O(4) . . 1.302(6) yes
N(2n) O(5) . . 1.227(6) yes
N(2n) O(6) . . 1.225(6) yes
N(1) C(2) . . 1.323(6) yes
N(1) C(1a) . . 1.369(6) yes
C(1a) C(10a) . . 1.423(7) yes
C(1a) C(4a) . . 1.398(6) yes
C(2) C(3) . . 1.403(7) yes
C(3) C(4) . . 1.383(6) yes
C(4) C(4a) . . 1.411(7) yes
C(4) C(11) . . 1.498(6) yes
C(4a) C(5) . . 1.445(6) yes
C(5) C(6) . . 1.348(7) yes
C(6) C(6a) . . 1.439(6) yes
C(6a) C(7) . . 1.430(7) yes
C(6a) C(10a) . . 1.398(6) yes
C(7) C(8) . . 1.375(7) yes
C(7) C(21) . . 1.484(7) yes
C(8) C(9) . . 1.388(7) yes
C(9) N(10) . . 1.329(6) yes
N(10) C(10a) . . 1.369(6) yes
S(1) O1(S1) . . 1.482(8) yes
S(1) C1(S1) . . 1.708(12) yes
S(1) C2(S1) . . 1.766(12) yes
S(2) O1(S2) . . 1.55(2) yes
S(2) C1(S2) . . 1.78(3) yes
S(2) C2(S2) . . 1.66(3) yes
_cod_duplicate_entry 2003183
