##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
{5,5'-Dimethoxy-2,2'-[2,2-dimethylpropane-1,3-
diylbis(nitrilomethanylylidene)]diphenolato}palladium(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C21 H24 N2 O4 Pd'
_chemical_formula_sum     'C21 H24 N2 O4 Pd'
_chemical_formula_iupac     '[Pd (C21 H24 N2 O4)]'
_chemical_formula_weight     474.82
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_space_group_name_Hall     '-P 2ac 2n'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z'
    'x+1/2, -y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, y, -z-1/2'
    'x, -y-1/2, z'
    '-x-1/2, y-1/2, z-1/2'
_cell_length_a     11.5470(4)
_cell_length_b     20.9656(7)
_cell_length_c     7.8730(3)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     1905.97(12)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     9824
_cell_measurement_theta_min     3.28
_cell_measurement_theta_max     35.08
_cell_measurement_temperature     100.0(10)
_exptl_crystal_description     'block'
_exptl_crystal_colour     'yellow'
_exptl_crystal_size_max     0.27
_exptl_crystal_size_mid     0.24
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     1.655
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     968
_exptl_absorpt_coefficient_mu     1.004
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2009)'
_exptl_absorpt_correction_T_min     0.7725
_exptl_absorpt_correction_T_max     0.8391
_exptl_special_details
;
The crystal was placed in the cold stream of an Oxford Cryosystems Cobra
open-flow nitrogen cryostat (Cosier & Glazer, 1986) operating at 100.0 (1) K.
;
_diffrn_ambient_temperature     100.0(10)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEX DUO CCD area-detector'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     30756
_diffrn_reflns_av_R_equivalents     0.0195
_diffrn_reflns_av_sigmaI/netI     0.0122
_diffrn_reflns_theta_min     2.76
_diffrn_reflns_theta_max     35.08
_diffrn_reflns_theta_full     35.08
_diffrn_measured_fraction_theta_max     0.993
_diffrn_measured_fraction_theta_full     0.993
_diffrn_reflns_limit_h_min     -18
_diffrn_reflns_limit_h_max     18
_diffrn_reflns_limit_k_min     -33
_diffrn_reflns_limit_k_max     33
_diffrn_reflns_limit_l_min     -8
_diffrn_reflns_limit_l_max     12
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     4296
_reflns_number_gt     4134
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0173
_refine_ls_R_factor_gt     0.0163
_refine_ls_wR_factor_gt     0.0425
_refine_ls_wR_factor_ref     0.0431
_refine_ls_goodness_of_fit_ref     1.126
_refine_ls_restrained_S_all     1.126
_refine_ls_number_reflns     4296
_refine_ls_number_parameters     134
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0183P)²+0.7770P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.003
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.504
_refine_diff_density_min     -0.615
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Pd' 'Pd' -0.9988 1.0072
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2009)'
_computing_cell_refinement     'SAINT (Bruker, 2009)'
_computing_data_reduction     'SAINT (Bruker, 2009)'
_computing_structure_solution     'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
                             'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Pd Pd1 0.535617(6) 0.2500 0.088830(10) 0.00982(2) Uani d S 1 2 . .
    O O1 0.42276(5) 0.31425(3) 0.17501(8) 0.01411(10) Uani d . 1 1 . .
    O O2 0.12833(5) 0.45403(3) -0.02329(9) 0.01723(11) Uani d . 1 1 . .
    N N1 0.63494(6) 0.31998(3) -0.00483(9) 0.01240(11) Uani d . 1 1 . .
    C C1 0.39331(7) 0.36205(4) 0.07712(9) 0.01203(11) Uani d . 1 1 . .
    C C2 0.27757(7) 0.38427(4) 0.08646(10) 0.01310(12) Uani d . 1 1 . .
    H H2A 0.2251 0.3651 0.1642 0.016 Uiso calc R 1 1 . .
    C C3 0.24037(7) 0.43360(4) -0.01673(10) 0.01370(12) Uani d . 1 1 . .
    C C4 0.31792(7) 0.46562(4) -0.12613(11) 0.01645(13) Uani d . 1 1 . .
    H H4A 0.2924 0.5004 -0.1939 0.020 Uiso calc R 1 1 . .
    C C5 0.43136(7) 0.44543(4) -0.13264(11) 0.01566(13) Uani d . 1 1 . .
    H H5A 0.4844 0.4675 -0.2038 0.019 Uiso calc R 1 1 . .
    C C6 0.47127(6) 0.39285(4) -0.03651(10) 0.01282(12) Uani d . 1 1 . .
    C C7 0.59049(7) 0.37365(4) -0.05364(10) 0.01349(12) Uani d . 1 1 . .
    H H7A 0.6415 0.4033 -0.1059 0.016 Uiso calc R 1 1 . .
    C C8 0.76027(6) 0.31049(4) -0.02515(11) 0.01447(13) Uani d . 1 1 . .
    H H8A 0.7964 0.3083 0.0887 0.017 Uiso calc R 1 1 . .
    H H8B 0.7932 0.3479 -0.0847 0.017 Uiso calc R 1 1 . .
    C C9 0.79183(9) 0.2500 -0.12444(14) 0.01195(16) Uani d S 1 2 . .
    C C10 0.73574(10) 0.2500 -0.29972(15) 0.01630(19) Uani d S 1 2 . .
    H H10A 0.7594 0.2874 -0.3609 0.024 Uiso d R 1 1 . .
    H H10B 0.6530 0.2500 -0.2876 0.024 Uiso d SR 1 2 . .
    C C11 0.92430(10) 0.2500 -0.14109(16) 0.01623(19) Uani d S 1 2 . .
    H H11A 0.9487 0.2874 -0.2017 0.024 Uiso d R 1 1 . .
    H H11B 0.9584 0.2500 -0.0299 0.024 Uiso d SR 1 2 . .
    C C12 0.04407(7) 0.41728(5) 0.06862(13) 0.01862(15) Uani d . 1 1 . .
    H H12A -0.0332 0.4353 0.0496 0.028 Uiso calc R 1 1 . .
    H H12B 0.0622 0.4185 0.1902 0.028 Uiso calc R 1 1 . .
    H H12C 0.0457 0.3730 0.0288 0.028 Uiso calc R 1 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Pd1 O1 7_565 1.9932(6) ?
    Pd1 O1 . 1.9932(6) ?
    Pd1 N1 7_565 2.0029(7) ?
    Pd1 N1 . 2.0029(7) ?
    O1 C1 . 1.3092(9) ?
    O2 C3 . 1.3637(10) ?
    O2 C12 . 1.4366(11) ?
    N1 C7 . 1.2951(10) ?
    N1 C8 . 1.4695(10) ?
    C1 C2 . 1.4172(11) ?
    C1 C6 . 1.4239(11) ?
    C2 C3 . 1.3835(11) ?
    C2 H2A . 0.9500 ?
    C3 C4 . 1.4122(12) ?
    C4 C5 . 1.3776(12) ?
    C4 H4A . 0.9500 ?
    C5 C6 . 1.4144(11) ?
    C5 H5A . 0.9500 ?
    C6 C7 . 1.4406(11) ?
    C7 H7A . 0.9500 ?
    C8 C9 . 1.5337(10) ?
    C8 H8A . 0.9900 ?
    C8 H8B . 0.9900 ?
    C9 C10 . 1.5244(16) ?
    C9 C8 7_565 1.5336(10) ?
    C9 C11 . 1.5353(15) ?
    C10 H10A . 0.9600 ?
    C10 H10B . 0.9600 ?
    C11 H11A . 0.9599 ?
    C11 H11B . 0.9600 ?
    C12 H12A . 0.9800 ?
    C12 H12B . 0.9800 ?
    C12 H12C . 0.9800 ?
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_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Pd1 O1 7_565 . 85.03(3) ?
    O1 Pd1 N1 7_565 7_565 90.27(3) ?
    O1 Pd1 N1 . 7_565 174.10(3) ?
    O1 Pd1 N1 7_565 . 174.10(3) ?
    O1 Pd1 N1 . . 90.27(3) ?
    N1 Pd1 N1 7_565 . 94.20(4) ?
    C1 O1 Pd1 . . 119.13(5) ?
    C3 O2 C12 . . 117.06(7) ?
    C7 N1 C8 . . 118.40(7) ?
    C7 N1 Pd1 . . 121.25(5) ?
    C8 N1 Pd1 . . 120.32(5) ?
    O1 C1 C2 . . 117.78(7) ?
    O1 C1 C6 . . 123.55(7) ?
    C2 C1 C6 . . 118.67(7) ?
    C3 C2 C1 . . 120.53(7) ?
    C3 C2 H2A . . 119.7 ?
    C1 C2 H2A . . 119.7 ?
    O2 C3 C2 . . 123.47(7) ?
    O2 C3 C4 . . 115.41(7) ?
    C2 C3 C4 . . 121.11(7) ?
    C5 C4 C3 . . 118.66(7) ?
    C5 C4 H4A . . 120.7 ?
    C3 C4 H4A . . 120.7 ?
    C4 C5 C6 . . 121.96(7) ?
    C4 C5 H5A . . 119.0 ?
    C6 C5 H5A . . 119.0 ?
    C5 C6 C1 . . 118.93(7) ?
    C5 C6 C7 . . 118.62(7) ?
    C1 C6 C7 . . 122.43(7) ?
    N1 C7 C6 . . 126.41(7) ?
    N1 C7 H7A . . 116.8 ?
    C6 C7 H7A . . 116.8 ?
    N1 C8 C9 . . 113.67(7) ?
    N1 C8 H8A . . 108.8 ?
    C9 C8 H8A . . 108.8 ?
    N1 C8 H8B . . 108.8 ?
    C9 C8 H8B . . 108.8 ?
    H8A C8 H8B . . 107.7 ?
    C10 C9 C8 . 7_565 111.13(6) ?
    C10 C9 C8 . . 111.13(6) ?
    C8 C9 C8 7_565 . 111.56(9) ?
    C10 C9 C11 . . 110.24(9) ?
    C8 C9 C11 7_565 . 106.28(6) ?
    C8 C9 C11 . . 106.28(6) ?
    C9 C10 H10A . . 109.5 ?
    C9 C10 H10B . . 109.5 ?
    H10A C10 H10B . . 109.5 ?
    C9 C11 H11A . . 109.6 ?
    C9 C11 H11B . . 109.3 ?
    H11A C11 H11B . . 109.5 ?
    O2 C12 H12A . . 109.5 ?
    O2 C12 H12B . . 109.5 ?
    H12A C12 H12B . . 109.5 ?
    O2 C12 H12C . . 109.5 ?
    H12A C12 H12C . . 109.5 ?
    H12B C12 H12C . . 109.5 ?
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
    O1 Pd1 O1 C1 7_565 . . . -132.69(5) ?
    N1 Pd1 O1 C1 . . . . 43.75(6) ?
    O1 Pd1 N1 C7 . . . . -29.00(6) ?
    N1 Pd1 N1 C7 7_565 . . . 147.14(5) ?
    O1 Pd1 N1 C8 . . . . 153.13(6) ?
    N1 Pd1 N1 C8 7_565 . . . -30.72(7) ?
    Pd1 O1 C1 C2 . . . . 144.53(6) ?
    Pd1 O1 C1 C6 . . . . -35.88(10) ?
    O1 C1 C2 C3 . . . . -178.41(7) ?
    C6 C1 C2 C3 . . . . 1.98(11) ?
    C12 O2 C3 C2 . . . . -6.96(12) ?
    C12 O2 C3 C4 . . . . 171.91(8) ?
    C1 C2 C3 O2 . . . . 174.91(7) ?
    C1 C2 C3 C4 . . . . -3.90(12) ?
    O2 C3 C4 C5 . . . . -176.79(8) ?
    C2 C3 C4 C5 . . . . 2.11(13) ?
    C3 C4 C5 C6 . . . . 1.59(13) ?
    C4 C5 C6 C1 . . . . -3.42(13) ?
    C4 C5 C6 C7 . . . . 178.41(8) ?
    O1 C1 C6 C5 . . . . -177.99(7) ?
    C2 C1 C6 C5 . . . . 1.59(11) ?
    O1 C1 C6 C7 . . . . 0.11(12) ?
    C2 C1 C6 C7 . . . . 179.69(7) ?
    C8 N1 C7 C6 . . . . -176.76(8) ?
    Pd1 N1 C7 C6 . . . . 5.33(11) ?
    C5 C6 C7 N1 . . . . -164.51(8) ?
    C1 C6 C7 N1 . . . . 17.38(13) ?
    C7 N1 C8 C9 . . . . -125.73(8) ?
    Pd1 N1 C8 C9 . . . . 52.19(9) ?
    N1 C8 C9 C10 . . . . 57.06(10) ?
    N1 C8 C9 C8 . . . 7_565 -67.56(11) ?
    N1 C8 C9 C11 . . . . 177.01(7) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _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
    C8 H8A O1 6_656 0.9900 2.3700 3.3355(10) 166.00 yes
    C12 H12A O2 5_565 0.9800 2.5800 3.3719(12) 138.00 yes
data_global
_journal_date_recd_electronic     2012-03-16
_journal_date_accepted     2012-03-26
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2012
_journal_volume     68
_journal_issue      4
_journal_page_first     m514
_journal_page_last     m515
_journal_paper_category     QM
_journal_paper_doi     10.1107/S1600536812013128
_journal_coeditor_code     KJ2196
_publ_contact_author_name     'Hoong-Kun Fun'
_publ_contact_author_address
;
X-ray Crystallography Unit
School of Physics
Universiti Sains Malaysia
11800 USM, Penang
Malaysia
;
_publ_contact_author_email     'hkfun@usm.my'
_publ_contact_author_fax     '604 6579150'
_publ_contact_author_phone     '604 6533652'
_publ_section_title
;\
{5,5'-Dimethoxy-2,2'-[2,2-dimethylpropane-1,3-diylbis(nitrilomethanylylidene)]\
diphenolato}palladium(II)
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Che Soh, Siti Kamilah' .
;
Department of Chemistry,
Faculty of Science,
Universiti Teknologi Malaysia,
81310 UTM Skudai,
Johor, Malaysia
and
Department of Chemical Sciences,
Faculty of Science and Technology,
Universiti Malaysia Terengganu,
21030 Kuala Terengganu,
Terengganu, Malaysia
;
    'Shamsuddin, Mustaffa' .
;
Department of Chemistry,
Faculty of Science,
Universiti Teknologi Malaysia,
81310 UTM Skudai,
Johor, Malaysia
and
Ibnu Sina Institute for Fundamental Science Studies,
Universiti Teknologi Malaysia,
81310 UTM Skudai,
Johor, Malaysia
;
    'Rosli, Mohd Mustaqim' .
;
X-ray Crystallography Unit
School of Physics
Universiti Sains Malaysia
11800 USM, Penang
Malaysia
;
    'Fun, Hoong-Kun'
;
Thomson Reuters ResearcherID: A-3561-2009.
;
;
X-ray Crystallography Unit
School of Physics
Universiti Sains Malaysia
11800 USM, Penang
Malaysia
;
