#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:20:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179964 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/58/7025837.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_7025837
loop_
_publ_author_name
'Juribasić, Marina'
'Curić, Manda'
'Molcanov, Kresimir'
'Matković-Calogović, Dubravka'
'Babić, Darko'
_publ_section_title
;
 Unusual azobenzene/bipyridine palladacycles: structural, dynamical,
 photophysical and theoretical studies.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8769
_journal_page_last               8778
_journal_paper_doi               10.1039/c0dt00018c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C23 H18 Cl2 N4 Pd2'
_chemical_formula_sum            'C23 H18 Cl2 N4 Pd2'
_chemical_formula_weight         634.11
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2009-05-06T13:16:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                107.167(3)
_cell_angle_beta                 108.457(3)
_cell_angle_gamma                105.761(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0962(4)
_cell_length_b                   10.9626(3)
_cell_length_c                   11.9130(5)
_cell_measurement_reflns_used    6565
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.0688
_cell_measurement_theta_min      4.3025
_cell_volume                     1093.76(9)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Oxford Xcalibur Nova'
_diffrn_measurement_method
;
CCD detector
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9446
_diffrn_reflns_theta_full        76.28
_diffrn_reflns_theta_max         75.0
_diffrn_reflns_theta_min         4.31
_exptl_absorpt_coefficient_mu    15.662
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.11 (release 31-10-2007 CrysAlis171 .NET)
(compiled Oct 31 2007,17:16:07)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.136
_refine_diff_density_min         -1.599
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1754P)²+1.0105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2248
_reflns_number_gt                3720
_reflns_number_total             4437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00018c.txt
_cod_data_source_block           manda-c2mabp-dmf
_cod_original_cell_volume        1093.75(9)
_cod_database_code               7025837
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Pd1 Pd 0.65401(6) 0.06989(5) 0.68784(5) 0.0416(2) Uani 1 d .
Pd2 Pd 0.98224(6) 0.28354(5) 0.91009(5) 0.0415(2) Uani 1 d .
Cl1 Cl 0.7568(2) 0.3132(2) 0.85163(18) 0.0502(4) Uani 1 d .
Cl2 Cl 0.4752(3) 0.0036(2) 0.7638(2) 0.0602(5) Uani 1 d .
N1 N 0.8057(7) 0.1023(7) 0.6098(6) 0.0441(13) Uani 1 d .
N2 N 0.7985(8) -0.0020(7) 0.5218(7) 0.0499(15) Uani 1 d .
N3 N 0.9691(7) 0.2102(7) 1.0543(6) 0.0450(13) Uani 1 d .
N4 N 1.1843(7) 0.2613(7) 0.9712(6) 0.0457(14) Uani 1 d .
C1 C 0.6813(9) -0.1243(8) 0.4905(8) 0.0468(16) Uani 1 d .
C2 C 0.5868(9) -0.1188(8) 0.5564(7) 0.0448(15) Uani 1 d .
C3 C 0.4652(10) -0.2420(9) 0.5197(8) 0.0524(18) Uani 1 d .
H3 H 0.3999 -0.2413 0.56 0.063 Uiso 1 calc R
C4 C 0.4400(10) -0.3659(9) 0.4238(9) 0.057(2) Uani 1 d .
C5 C 0.5354(12) -0.3682(10) 0.3625(9) 0.062(2) Uani 1 d .
H5 H 0.5173 -0.4515 0.2978 0.075 Uiso 1 calc R
C6 C 0.6571(12) -0.2482(9) 0.3963(8) 0.059(2) Uani 1 d .
H6 H 0.7223 -0.2505 0.3561 0.07 Uiso 1 calc R
C7 C 0.9177(9) 0.2345(8) 0.6398(8) 0.0465(16) Uani 1 d .
C8 C 1.0039(10) 0.3302(9) 0.7679(9) 0.0504(17) Uani 1 d .
C9 C 1.1094(12) 0.4584(9) 0.7896(9) 0.059(2) Uani 1 d .
H9 H 1.1672 0.5276 0.874 0.07 Uiso 1 calc R
C10 C 1.1290(12) 0.4840(10) 0.6860(11) 0.065(2) Uani 1 d .
H10 H 1.2002 0.569 0.7023 0.078 Uiso 1 calc R
C11 C 1.0429(11) 0.3832(11) 0.5603(10) 0.060(2) Uani 1 d .
H11 H 1.0568 0.3999 0.4919 0.072 Uiso 1 calc R
C12 C 0.9361(11) 0.2578(10) 0.5359(8) 0.0536(19) Uani 1 d .
H12 H 0.8772 0.1896 0.4511 0.064 Uiso 1 calc R
C13 C 0.8503(10) 0.1800(9) 1.0834(8) 0.0526(18) Uani 1 d .
H13 H 0.7669 0.1978 1.0431 0.063 Uiso 1 calc R
C14 C 0.8486(10) 0.1226(10) 1.1726(9) 0.056(2) Uani 1 d .
H14 H 0.7653 0.1029 1.1923 0.068 Uiso 1 calc R
C15 C 0.9698(12) 0.0952(9) 1.2310(9) 0.057(2) Uani 1 d .
H15 H 0.9716 0.058 1.292 0.068 Uiso 1 calc R
C16 C 1.0897(11) 0.1240(9) 1.1975(8) 0.0540(19) Uani 1 d .
H16 H 1.1727 0.1045 1.2353 0.065 Uiso 1 calc R
C17 C 1.0887(9) 0.1806(7) 1.1099(7) 0.0415(15) Uani 1 d .
C18 C 1.2094(9) 0.2120(8) 1.0657(8) 0.0470(16) Uani 1 d .
C19 C 1.3421(10) 0.1934(11) 1.1164(10) 0.062(2) Uani 1 d .
H19 H 1.3592 0.1621 1.1821 0.074 Uiso 1 calc R
C20 C 1.4502(13) 0.2225(12) 1.0676(12) 0.071(3) Uani 1 d .
H20 H 1.5395 0.2094 1.0997 0.085 Uiso 1 calc R
C21 C 1.4244(12) 0.2694(12) 0.9742(12) 0.070(3) Uani 1 d .
H21 H 1.4956 0.2884 0.9409 0.084 Uiso 1 calc R
C22 C 1.2910(10) 0.2895(10) 0.9272(9) 0.0560(19) Uani 1 d .
H22 H 1.2753 0.3235 0.8634 0.067 Uiso 1 calc R
C23 C 0.3016(15) -0.4957(11) 0.3794(14) 0.091(4) Uani 1 d .
H23A H 0.3283 -0.5748 0.3641 0.137 Uiso 1 calc R
H23B H 0.2231 -0.5089 0.3003 0.137 Uiso 1 calc R
H23C H 0.2652 -0.4864 0.4454 0.137 Uiso 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
