#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/27/7002724.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_7002724
loop_
_publ_author_name
'Pérez, José'
'Espinosa, Arturo'
'Galiana, J. Miguel'
'Pérez, Eduardo'
'Serrano, J. Luis'
'Aranda, Miguel A. G.'
'Insausti, Maite'
_publ_section_title
;
 Orthogonal non-covalent binding forces in solid state supramolecular
 herringbone-shaped “interlocked dimers”.
 Pseudopolymorphism in [(ppy)Pd(μ-pz)]2 (ppy = 2-(2-pyridyl)phenyl, pz
 = pyrazol-1-yl) complex
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              9625
_journal_page_last               9636
_journal_paper_doi               10.1039/b910502f
_journal_year                    2009
_chemical_formula_sum            'C28.5 H23 Cl N6 Pd2'
_chemical_formula_weight         697.8
_chemical_name_common
bis(mu2-pyrazol-1-yl)-(2-pyridininphenyl)-C,N)palladium
_chemical_name_systematic
' bis(mu2-pyrazol-1-yl)-(2-pyridininphenyl)-C,N)palladium'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 102.6168(13)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   19.8164(5)
_cell_length_b                   11.6511(3)
_cell_length_c                   23.5064(6)
_cell_measurement_temperature    298(2)
_cell_volume                     5296.2(2)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298(2)
_diffrn_detector_type            X'Celerator
_diffrn_measurement_device_type  Diffractometer
_diffrn_measurement_method       Bragg-Brentano
_diffrn_radiation_monochromator  'Ge 111'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54059
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.750
_pd_block_id                     '[(C^N)Pd(mu-pz)]2'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.017000
_pd_meas_2theta_range_max        99.96600
_pd_meas_2theta_range_min        4.01800
_pd_meas_number_of_points        5645
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.017000
_pd_proc_2theta_range_max        99.9659
_pd_proc_2theta_range_min        4.0179
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        5.3944
_pd_proc_ls_prof_wR_expected     2.0656
_pd_proc_ls_prof_wR_factor       7.0544
_pd_proc_wavelength              1.540590
_pd_spec_mounting                ' ?'
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     82
_refine_ls_number_reflns         5850
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            10.5554
_cod_data_source_file            b910502f.txt
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/C 1'
_cod_original_formula_sum        'C28.5 H23 N6 Cl Pd2'
_cod_database_code               7002724
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
C57 0.2836(6) 0.7109(9) 0.6128(5) 0.119(7) 1.00000 Uiso C
H45 0.2798 0.6483 0.5765 0.119 1.00000 Uiso H
H46 0.3382 0.7394 0.6277 0.119 1.00000 Uiso H
Cl1 0.2299(6) 0.8328(9) 0.5878(5) 0.119(7) 1.00000 Uiso Cl
Cl2 0.2552(6) 0.6442(9) 0.6723(5) 0.119(7) 1.00000 Uiso Cl
Pd1 0.57301(17) 0.2537(2) 0.67728(12) 0.0325(17) 1.00000 Uiso Pd
Pd2 0.51901(17) 0.5156(2) 0.64978(12) 0.0325(17) 1.00000 Uiso Pd
N4 0.61601(17) 0.4930(2) 0.70318(12) 0.0325(17) 1.00000 Uiso N
N1 0.51011(17) 0.1239(2) 0.64088(12) 0.0325(17) 1.00000 Uiso N
C1 0.63281(17) 0.1877(2) 0.62718(12) 0.0325(17) 1.00000 Uiso C
N3 0.63911(17) 0.3827(2) 0.70988(12) 0.0325(17) 1.00000 Uiso N
N2 0.55141(17) 0.6089(2) 0.58908(12) 0.0325(17) 1.00000 Uiso N
N6 0.47841(17) 0.4253(2) 0.70958(12) 0.0325(17) 1.00000 Uiso N
C12 0.42931(17) 0.5269(2) 0.59098(12) 0.0325(17) 1.00000 Uiso C
C26 0.47531(17) 0.2814(2) 0.76808(12) 0.0325(17) 1.00000 Uiso C
H20 0.48441 0.2107 0.78638 0.0325 1.00000 Uiso H
N5 0.50461(17) 0.3199(2) 0.72528(12) 0.0325(17) 1.00000 Uiso N
C24 0.72161(17) 0.4940(2) 0.76108(12) 0.0325(17) 1.00000 Uiso C
H18 0.76291 0.5189 0.78488 0.0325 1.00000 Uiso H
C16 0.37591(17) 0.5930(2) 0.49438(12) 0.0325(17) 1.00000 Uiso C
H12 0.37931 0.6324 0.46068 0.0325 1.00000 Uiso H
C7 0.53581(17) 0.0562(2) 0.60268(12) 0.0325(17) 1.00000 Uiso C
C27 0.42971(17) 0.3620(2) 0.78068(12) 0.0325(17) 1.00000 Uiso C
H21 0.40271 0.3572 0.80828 0.0325 1.00000 Uiso H
C14 0.30971(17) 0.4848(2) 0.54918(12) 0.0325(17) 1.00000 Uiso C
H10 0.26841 0.4508 0.55288 0.0325 1.00000 Uiso H
C15 0.31351(17) 0.5431(2) 0.49868(12) 0.0325(17) 1.00000 Uiso C
H11 0.27501 0.5486 0.46808 0.0325 1.00000 Uiso H
C28 0.43351(17) 0.4515(2) 0.74298(12) 0.0325(17) 1.00000 Uiso C
H22 0.40861 0.5196 0.74098 0.0325 1.00000 Uiso H
C18 0.50141(17) 0.6313(2) 0.53958(12) 0.0325(17) 1.00000 Uiso C
C23 0.70251(17) 0.3830(2) 0.74458(12) 0.0325(17) 1.00000 Uiso C
H17 0.72961 0.3182 0.75578 0.0325 1.00000 Uiso H
C19 0.51681(17) 0.6930(2) 0.49318(12) 0.0325(17) 1.00000 Uiso C
H13 0.48261 0.7072 0.45998 0.0325 1.00000 Uiso H
C5 0.63921(17) 0.0362(2) 0.55768(12) 0.0325(17) 1.00000 Uiso C
H4 0.61991 -0.0282 0.53698 0.0325 1.00000 Uiso H
C9 0.43241(17) -0.0576(2) 0.58518(12) 0.0325(17) 1.00000 Uiso C
H6 0.40621 -0.1183 0.56648 0.0325 1.00000 Uiso H
C2 0.69581(17) 0.2271(2) 0.61978(12) 0.0325(17) 1.00000 Uiso C
H1 0.71541 0.2911 0.64068 0.0325 1.00000 Uiso H
C4 0.70261(17) 0.0773(2) 0.55088(12) 0.0325(17) 1.00000 Uiso C
H3 0.72591 0.0406 0.52578 0.0325 1.00000 Uiso H
C10 0.40711(17) 0.0102(2) 0.62378(12) 0.0325(17) 1.00000 Uiso C
H7 0.36401 -0.0048 0.63168 0.0325 1.00000 Uiso H
C13 0.36811(17) 0.4771(2) 0.59478(12) 0.0325(17) 1.00000 Uiso C
H9 0.36521 0.4371 0.62838 0.0325 1.00000 Uiso H
C3 0.73121(17) 0.1736(2) 0.58168(12) 0.0325(17) 1.00000 Uiso C
H2 0.77341 0.2021 0.57708 0.0325 1.00000 Uiso H
C17 0.43321(17) 0.5842(2) 0.54058(12) 0.0325(17) 1.00000 Uiso C
C21 0.63371(17) 0.7114(2) 0.54648(12) 0.0325(17) 1.00000 Uiso C
H15 0.67851 0.7383 0.54928 0.0325 1.00000 Uiso H
C6 0.60461(17) 0.0910(2) 0.59538(12) 0.0325(17) 1.00000 Uiso C
C25 0.66551(17) 0.5603(2) 0.73428(12) 0.0325(17) 1.00000 Uiso C
H19 0.66261 0.6397 0.73748 0.0325 1.00000 Uiso H
C22 0.61731(17) 0.6496(2) 0.59188(12) 0.0325(17) 1.00000 Uiso C
H16 0.65161 0.6354 0.62508 0.0325 1.00000 Uiso H
C20 0.58371(17) 0.7329(2) 0.49708(12) 0.0325(17) 1.00000 Uiso C
H14 0.59461 0.7739 0.46628 0.0325 1.00000 Uiso H
C8 0.49701(17) -0.0348(2) 0.57438(12) 0.0325(17) 1.00000 Uiso C
H5 0.51441 -0.0803 0.54838 0.0325 1.00000 Uiso H
C11 0.44701(17) 0.1006(2) 0.65088(12) 0.0325(17) 1.00000 Uiso C
H8 0.42961 0.1470 0.67648 0.0325 1.00000 Uiso H
Pd3 0.93922(16) 0.7165(2) 0.82409(13) 0.0380(18) 1.00000 Uiso Pd
Pd4 1.08692(16) 0.8097(2) 0.89939(13) 0.0380(18) 1.00000 Uiso Pd
N7 0.87892(16) 0.8360(2) 0.77479(13) 0.0380(18) 1.00000 Uiso N
C29 0.85832(16) 0.7062(2) 0.86089(13) 0.0380(18) 1.00000 Uiso C
N11 0.99602(16) 0.6002(2) 0.87679(13) 0.0380(18) 1.00000 Uiso N
N10 1.08382(16) 0.7704(2) 0.81469(13) 0.0380(18) 1.00000 Uiso N
N9 1.02202(16) 0.7318(2) 0.78309(13) 0.0380(18) 1.00000 Uiso N
N8 1.08192(16) 0.8616(2) 0.98059(13) 0.0380(18) 1.00000 Uiso N
N12 1.05652(16) 0.6394(2) 0.91089(13) 0.0380(18) 1.00000 Uiso N
C30 0.85092(16) 0.6414(2) 0.90889(13) 0.0380(18) 1.00000 Uiso C
H23 0.88742 0.5960 0.92819 0.0380 1.00000 Uiso H
C40 1.12132(16) 0.9692(2) 0.89499(13) 0.0380(18) 1.00000 Uiso C
C38 0.85182(16) 0.9777(2) 0.69989(13) 0.0380(18) 1.00000 Uiso C
H29 0.86602 1.0237 0.67239 0.0380 1.00000 Uiso H
C32 0.73402(16) 0.7093(2) 0.90009(13) 0.0380(18) 1.00000 Uiso C
H25 0.69302 0.7095 0.91319 0.0380 1.00000 Uiso H
C35 0.81342(16) 0.8442(2) 0.78409(13) 0.0380(18) 1.00000 Uiso C
C41 1.14242(16) 1.0231(2) 0.84929(13) 0.0380(18) 1.00000 Uiso C
H31 1.13902 0.9840 0.81429 0.0380 1.00000 Uiso H
C50 1.05362(16) 0.8011(2) 1.01819(13) 0.0380(18) 1.00000 Uiso C
H38 1.03982 0.7260 1.00889 0.0380 1.00000 Uiso H
C51 1.02982(16) 0.7080(2) 0.72899(13) 0.0380(18) 1.00000 Uiso C
H39 0.99532 0.6792 0.69909 0.0380 1.00000 Uiso H
C45 1.12652(16) 1.0318(2) 0.94719(13) 0.0380(18) 1.00000 Uiso C
C37 0.78512(16) 0.9836(2) 0.70779(13) 0.0380(18) 1.00000 Uiso C
H28 0.75322 1.0324 0.68469 0.0380 1.00000 Uiso H
C53 1.12852(16) 0.7705(2) 0.77969(13) 0.0380(18) 1.00000 Uiso C
H41 1.17462 0.7930 0.79079 0.0380 1.00000 Uiso H
C47 1.09412(16) 1.0221(2) 1.04589(13) 0.0380(18) 1.00000 Uiso C
H35 1.10902 1.0968 1.05519 0.0380 1.00000 Uiso H
C49 1.04462(16) 0.8469(2) 1.07019(13) 0.0380(18) 1.00000 Uiso C
H37 1.02532 0.8028 1.09549 0.0380 1.00000 Uiso H
C56 1.08742(16) 0.5499(2) 0.94209(13) 0.0380(18) 1.00000 Uiso C
H44 1.12962 0.5533 0.96889 0.0380 1.00000 Uiso H
C31 0.78992(16) 0.6436(2) 0.92849(13) 0.0380(18) 1.00000 Uiso C
H24 0.78622 0.6006 0.96099 0.0380 1.00000 Uiso H
C43 1.17382(16) 1.1947(2) 0.90599(13) 0.0380(18) 1.00000 Uiso C
H33 1.19142 1.2688 0.90949 0.0380 1.00000 Uiso H
C54 0.99042(16) 0.4885(2) 0.88699(13) 0.0380(18) 1.00000 Uiso C
H42 0.95382 0.4420 0.86899 0.0380 1.00000 Uiso H
C46 1.10152(16) 0.9730(2) 0.99349(13) 0.0380(18) 1.00000 Uiso C
C42 1.16872(16) 1.1344(2) 0.85439(13) 0.0380(18) 1.00000 Uiso C
H32 1.18292 1.1684 0.82319 0.0380 1.00000 Uiso H
C55 1.04752(16) 0.4516(2) 0.92869(13) 0.0380(18) 1.00000 Uiso C
H43 1.05672 0.3781 0.94399 0.0380 1.00000 Uiso H
C52 1.09692(16) 0.7327(2) 0.72449(13) 0.0380(18) 1.00000 Uiso C
H40 1.11622 0.7255 0.69199 0.0380 1.00000 Uiso H
C33 0.74012(16) 0.7740(2) 0.85229(13) 0.0380(18) 1.00000 Uiso C
H26 0.70292 0.8178 0.83299 0.0380 1.00000 Uiso H
C34 0.80192(16) 0.7738(2) 0.83299(13) 0.0380(18) 1.00000 Uiso C
C48 1.06442(16) 0.9588(2) 1.08399(13) 0.0380(18) 1.00000 Uiso C
H36 1.05802 0.9915 1.11849 0.0380 1.00000 Uiso H
C36 0.76552(16) 0.9170(2) 0.75009(13) 0.0380(18) 1.00000 Uiso C
H27 0.72052 0.9209 0.75579 0.0380 1.00000 Uiso H
C44 1.15252(16) 1.1439(2) 0.95229(13) 0.0380(18) 1.00000 Uiso C
H34 1.15542 1.1843 0.98689 0.0380 1.00000 Uiso H
C39 0.89702(16) 0.9019(2) 0.73369(13) 0.0380(18) 1.00000 Uiso C
H30 0.94182 0.8962 0.72779 0.0380 1.00000 Uiso H
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
cl 11.46040 0.01040 7.19640 1.16620 6.25560 18.51940 1.64550 47.77840 -9.55740
0.34800 0.70200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900
0.02900 0.01800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
pd 19.33190 0.69866 15.50170 7.98929 5.29537 25.20520 0.60584 76.89860 5.26593
-0.05900 3.93400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?
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
? ? ? ? ? ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
