#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/03/2010301.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2010301
loop_
_publ_author_name
'Tomita, K.'
'Caires, A.C.'
'Luccaneto, V.A.De.'
'Mauro, A.E.'
_publ_section_title
;
 Structure of a cyclopalladated complex, [PdCl(C₃₇H₃₂N)]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1872
_journal_page_last               1873
_journal_paper_doi               10.1107/S0108270194006475
_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
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source
'NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989).'
_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_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      11
_cell_volume                     6077.0(6)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9173
_diffrn_reflns_theta_max         30.3
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.72
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       plate-like
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.62
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4926
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          4926
_reflns_number_total             9173
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            hu1095.cif
_cod_data_source_block           hu1095a
_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 

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 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C37 H32 Cl1 N1 Pd1'
_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_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Cl Pd N 90.19(11) no
Cl Pd C(1) 95.64(13) no
Cl Pd C(3) 156.60(12) no
Cl Pd C(4) 160.33(12) no
N Pd C(1) 171.70(17) no
N Pd C(3) 107.40(15) no
N Pd C(4) 93.23(15) no
C(1) Pd C(3) 65.44(18) no
C(1) Pd C(4) 83.26(17) no
C(3) Pd C(4) 37.17(16) no
Pd N C(7) 109.9(2) no
Pd N C(36) 110.8(3) no
Pd N C(37) 110.3(3) no
C(7) N C(36) 105.6(3) no
C(7) N C(37) 109.5(3) no
C(36) N C(37) 110.6(3) no
Pd C(1) C(2) 100.5(3) no
Pd C(1) C(8) 127.6(3) no
C(2) C(1) C(8) 131.7(4) no
C(1) C(2) C(3) 106.7(4) no
C(1) C(2) C(14) 131.7(4) no
C(3) C(2) C(14) 121.6(4) no
Pd C(3) C(2) 86.5(3) no
Pd C(3) C(4) 72.4(2) no
Pd C(3) C(20) 113.1(3) no
C(16) C(17) C(18) 118.4(4) no
C(17) C(18) C(19) 121.4(5) no
C(14) C(19) C(18) 121.3(4) no
C(3) C(20) C(21) 118.9(4) no
C(3) C(20) C(25) 122.8(4) no
C(21) C(20) C(25) 118.3(4) no
C(20) C(21) C(22) 121.6(5) no
C(21) C(22) C(23) 119.5(5) no
C(22) C(23) C(24) 121.0(5) no
C(23) C(24) C(25) 119.9(5) no
C(2) C(3) C(4) 115.8(4) no
C(2) C(3) C(20) 118.0(4) no
C(4) C(3) C(20) 126.1(4) no
Pd C(4) C(3) 70.5(2) no
Pd C(4) C(5) 117.7(3) no
Pd C(4) C(26) 103.4(3) no
C(3) C(4) C(5) 121.9(4) no
C(3) C(4) C26) 121.2(4) no
C(5) C(4) C(26) 112.6(4) no
C(4) C(5) C(6) 125.3(4) no
C(4) C(5) C(32) 115.3(4) no
C(6) C(5) C(32) 119.3(4) no
C(5) C(6) C(7) 125.6(4) no
C(5) C(6) C(35) 118.5(5) no
C(7) C(6) C(35) 115.8(4) no
N C(7) C(6) 116.5(4) no
C(1) C(8) C(9) 123.2(4) no
C(1) C(8) C(13) 119.5(4) no
C(9) C(8) C(13) 117.3(4) no
C(8) C(9) C(10) 120.8(5) no
C(4) C(26) C(27) 119.1(4) no
C(4) C(26) C(31) 121.9(4) no
C(27) C(26) C(31) 119.0(4) no
C(26) C(27) C(28) 119.8(4) no
C(27) C(28) C(29) 120.6(4) no
C(28) C(29) C(30) 120.3(4) no
C(29) C(30) C(31) 119.1(4) no
C(26) C(31) C(30) 121.2(4) no
C(5) C(32) C(33) 120.9(4) no
C(32) C(33) C(34) 119.7(5) no
C(9) C(10) C(11) 120.6(5) no
C(10) C(11) C(12) 119.5(5) no
C(11) C(12) C(13) 120.0(5) no
C(8) C(13) C(12) 121.7(4) no
C(2) C(14) C(15) 121.4(4) no
C(2) C(14) C(19) 121.4(4) no
C(15) C(14) C(19) 117.2(4) no
C(14) C(15) C(16) 121.0(4) no
C(15) C(16) C(17) 120.7(4) no
C(33) C(34) C(35) 121.5(5) no
C(6) C(35) C(34) 120.0(5) no
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
