#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010301.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_2010301
loop_
_publ_author_name
'Tomita, K.'
'Caires, A.C.'
'Luccaneto, V.A.De.'
'Mauro, A.E.'
_publ_section_title
;
T {\bf A Cyclopalladated Complex; C~37~H~32~ClNPd}
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1872
_journal_page_last               1873
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C37 H32 Cl1 N1 Pd1'
_chemical_formula_sum            'C37 H32 Cl N Pd'
_chemical_formula_weight         632.51
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   14.3000(10)
_cell_length_b                   18.2020(10)
_cell_length_c                   23.3470(10)
_cell_measurement_temperature    295(2)
_cell_volume                     6077.0(6)
_exptl_crystal_density_diffrn    1.383
_refine_ls_R_factor_obs          0.052
_refine_ls_wR_factor_obs         0.041
_[local]_cod_chemical_formula_sum_orig 'C37 H32 Cl1 N1 Pd1'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room temperature' was changed
to '295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2010301
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,y,1/2-z
x,1/2-y,1/2+z
1/2-x,1/2+y,z
-x,-y,-z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pd .92415(2) .09808(2) .154030(10)
Cl 1.03441(9) .00936(7) .17723(5)
N .8168(3) .0379(2) .2042(2)
C(1) 1.0139(3) .1655(2) .1145(2)
C(2) .9674(3) .2277(3) .1170(2)
C(3) .8704(3) .2092(3) .1387(2)
C(4) .8184(3) .1605(2) .1045(2)
C(5) .7154(3) .1445(2) .1163(2)
C(6) .6795(3) .1138(2) .1675(2)
C(7) .7369(4) .0877(3) .2176(2)
C(8) 1.1022(3) .1461(2) .0870(2)
C(9) 1.1817(4) .1244(3) .1176(2)
C(10) 1.2623(4) .1055(3) .0897(3)
C(11) 1.2666(4) .1067(3) .0309(3)
C(12) 1.1906(4) .1290(3) .0003(2)
C(13) 1.1088(3) .1475(3) .0282(2)
C(14) .9942(3) .3037(3) .1024(2)
C(15) 1.0875(3) .3229(3) .0921(2)
C(16) 1.1117(3) .3940(3) .0772(2)
C(17) 1.0438(4) .4489(3) .0733(2)
C(18) .9528(4) .4305(3) .0839(2)
C(19) .9276(3) .3595(3) .0984(2)
C(20) .8372(3) .2462(2) .1920(2)
C(21) .8985(3) .2548(3) .2369(2)
C(22) .8713(5) .2880(3) .2879(2)
C(23) .7822(5) .3127(3) .2938(2)
C(24) .7191(4) .3060(3) .2500(3)
C(25) .7465(4) .2739(2) .1980(2)
C(26) .8453(3) .1458(3) .0431(2)
C(27) .8514(3) .2046(2) .0049(2)
C(28) .8730(3) .1916(3) -.0523(2)
C(29) .8907(3) .1215(3) -.0713(2)
C(30) .8841(3) .0620(3) -.0338(2)
C(31) .8605(3) .0748(2) .0228(2)
C(32) .6539(3) .1653(3) .0732(2)
C(33) .5572(4) .1602(3) .0811(2)
C(34) .5232(4) .1341(3) .1305(3)
C(35) .5825(4) .1092(3) .1741(2)
C(36) .8553(3) .0140(3) .2612(2)
C(37) .7827(3) -.0256(3) .1718(2)
H(7A) .691 .059 .247
H(7B) .765 .136 .240
H(9) 1.178 .122 .164
H(10) 1.324 .087 .114
H(11) 1.332 .091 .009
H(12) 1.194 .131 -.047
H(13) 1.048 .164 .003
H(15) 1.142 .281 .096
H(16) 1.186 .408 .069
H(17) 1.066 .505 .061
H(18) .898 .474 .081
H(19) .854 .346 .106
H(21) .971 .235 .232
H(22) .921 .292 .323
H(23) .759 .338 .333
H(24) .648 .326 .254
H(25) .697 .269 .162
H(27) .838 .260 .020
H(28) .878 .237 -.082
H(29) .910 .112 -.116
H(30) .895 .006 -.049
H(31) .854 .029 .053
H(32) .682 .186 .032
H(33) .510 .179 .048
H(34) .448 .131 .138
H(35) .553 .087 .214
H(36A) .882 .055 .290
H(36B) .800 -.020 .279
H(36C) .911 -.023 .248
H(37A) .753 -.006 .133
H(37B) .839 -.063 .160
H(37C) .731 -.053 .198
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 Cl . . 2.3210(10) yes
Pd C(1) . . 2.002(4) yes
Pd C(4) . . 2.217(4) yes
C(1) C(2) . . 1.316(7) yes
C(3) C(4) . . 1.406(6) yes
C(5) C(6) . . 1.415(7) yes
C(7) N . . 1.492(7) yes
Pd N . . 2.220(3) yes
Pd C(3) . . 2.193(4) yes
Pd C(3-4) . . 2.090 yes
C(2) C(3) . . 1.514(6) yes
C(4) C(5) . . 1.527(6) yes
C(6) C(7) . . 1.506(7) yes
N C(36) . . 1.504(6) no
N C(37) . . 1.464(6) no
C(1) C(8) . . 1.458(7) no
C(2) C(14) . . 1.475(6) no
C(3) C(20) . . 1.493(6) no
C(4) C(26) . . 1.509(6) no
C(5) C(32) . . 1.389(7) no
C(6) C(35) . . 1.398(7) no
C(7) H(7A) . . 1.090(4) no
C(7) H(7B) . . 1.100(4) no
C(8) C(9) . . 1.399(7) no
C(8) C(13) . . 1.376(7) no
C(9) C(10) . . 1.367(8) no
C(17) H(17) . . 1.099(5) no
C(18) C(19) . . 1.384(7) no
C(18) H(18) . . 1.113(5) no
C(19) H(19) . . 1.089(5) no
C(20) C(21) . . 1.376(7) no
C(20) C(25) . . 1.398(7) no
C(21) C(22) . . 1.390(8) no
C(21) H(21) . . 1.099(5) no
C(22) C(23) . . 1.358(10) no
C(22) H(22) . . 1.089(5) no
C(23) C(24) . . 1.369(10) no
C(23) H(23) . . 1.083(5) no
C(24) C(25) . . 1.403(8) no
C(24) H(24) . . 1.093(5) no
C(25) H(25) . . 1.100(5) no
C(26) C(27) . . 1.395(6) no
C(26) C(31) . . 1.393(6) no
C(27) C(28) . . 1.391(7) no
C(27) H(27) . . 1.086(4) no
C(28) C(29) . . 1.375(7) no
C(28) H(28) . . 1.089(4) no
C(29) C(30) . . 1.396(7) no
C(29) H(29) . . 1.086(4) no
C(30) C(31) . . 1.383(7) no
C(30) H(30) . . 1.090(4) no
C(9) H(9) . . 1.094(5) no
C(10) C(11) . . 1.376(10) no
C(10) H(10) . . 1.106(5) no
C(11) C(12) . . 1.362(9) no
C(11) H(11) . . 1.105(5) no
C(12) C(13) . . 1.381(8) no
C(12) H(12) . . 1.114(5) no
C(13) H(13) . . 1.093(5) no
C(14) C(15) . . 1.400(7) no
C(14) C(19) . . 1.395(7) no
C(15) C(16) . . 1.385(8) no
C(15) H(15) . . 1.102(5) no
C(16) C(17) . . 1.396(8) no
C(16) H(16) . . 1.103(5) no
C(17) C(18) . . 1.367(8) no
C(31) H(31) . . 1.096(4) no
C(32) C(33) . . 1.398(7) no
C(32) H(32) . . 1.101(5) no
C(33) C(34) . . 1.340(9) no
C(33) H(33) . . 1.087(5) no
C(34) C(35) . . 1.400(9) no
C(34) H(34) . . 1.095(5) no
C(35) H(35) . . 1.094(5) no
C(36) H(36A) . . 1.072(5) no
C(36) H(36B) . . 1.078(5) no
C(36) H(36C) . . 1.083(5) no
C(37) H(37A) . . 1.073(4) no
C(37) H(37B) . . 1.086(5) no
C(37) H(37C) . . 1.090(4) no