##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# 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 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. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2007-06-07
_journal_date_accepted     2007-06-15
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue      7
_journal_page_first     m1985
_journal_page_last     m1985
_journal_paper_category     QM
_journal_coeditor_code     LH2429
_publ_contact_author_name     'Kaluđerović, Goran N.'
_publ_contact_author_address
;
Institute of Chemistry,
Martin Luther University Halle-Wittenberg,
Kurt-Mothes-Strasse 2,
D-06120 Halle,
Germany
Department of Chemistry,
Institute of Chemistry, Technology and Metallurgy,
Studentski trg 14,
11000 Belgrade,
Serbia
;
_publ_contact_author_email     'goran.kaluderovic@chemie.uni-halle.de'
_publ_contact_author_fax     '+49 345 552 7028'
_publ_contact_author_phone     '+49 345 552 5639'
_publ_section_title
;
trans,cis-Dibromido[diethyl (ethane-1,2-diyldiimino)diacetate-
κ²N,N']dimethylplatinum(IV)
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    "Kaluđerović, Goran N."
;
Permanent address: Department of Chemistry,
Institute of Chemistry, Technology and Metallurgy,
Studentski trg 14,
11000 Belgrade,
Serbia. E-mail: goran@chem.bg.ac.yu
;
;
Institute of Chemistry,
Martin Luther University Halle-Wittenberg,
Kurt-Mothes-Strasse 2,
D-06120 Halle,
Germany
;
    'Schmidt, Harry' .
;
Institute of Chemistry,
Martin Luther University Halle-Wittenberg,
Kurt-Mothes-Strasse 2,
D-06120 Halle,
Germany
;
    'Wagner, Christoph' .
;
Institute of Chemistry,
Martin Luther University Halle-Wittenberg,
Kurt-Mothes-Strasse 2,
D-06120 Halle,
Germany
;
    'Steinborn, Dirk' .
;
Institute of Chemistry,
Martin Luther University Halle-Wittenberg,
Kurt-Mothes-Strasse 2,
D-06120 Halle,
Germany
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
trans,cis-Dibromido[diethyl (ethane-1,2-diyldiimino)diacetate-
κ²N,N']dimethylplatinum(IV)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C12 H26 Br2 N2 O4 Pt'
_chemical_formula_sum     'C12 H26 Br2 N2 O4 Pt'
_chemical_formula_iupac     '[Pt Br2 (C1 H3)2 (C10 H20 N2 O4)]'
_chemical_formula_weight     617.26
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 2/c'
_symmetry_space_group_name_Hall     '-C 2yc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     21.419(4)
_cell_length_b     8.1405(12)
_cell_length_c     12.153(2)
_cell_angle_alpha     90.00
_cell_angle_beta     118.75(3)
_cell_angle_gamma     90.00
_cell_volume     1857.9(6)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     8000
_cell_measurement_theta_min     4.2
_cell_measurement_theta_max     51.7
_cell_measurement_temperature     220(2)
_exptl_crystal_description     block
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.22
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     2.207
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1168
_exptl_absorpt_coefficient_mu     11.868
_exptl_absorpt_correction_type     numerical
_exptl_absorpt_process_details     '(IPDS Software; Stoe & Cie, 1999)'
_exptl_absorpt_correction_T_min     0.0857
_exptl_absorpt_correction_T_max     0.1856
_exptl_special_details
;
;
_diffrn_ambient_temperature     220(2)
_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     'Stoe IPDS'
_diffrn_measurement_method     'area detector'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     5983
_diffrn_reflns_av_R_equivalents     0.0881
_diffrn_reflns_av_sigmaI/netI     0.0569
_diffrn_reflns_theta_min     3.62
_diffrn_reflns_theta_max     25.92
_diffrn_reflns_theta_full     25.92
_diffrn_measured_fraction_theta_max     0.975
_diffrn_measured_fraction_theta_full     0.985
_diffrn_reflns_limit_h_min     -26
_diffrn_reflns_limit_h_max     26
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     ?
_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 > 2sigma(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     1754
_reflns_number_gt     1644
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0463
_refine_ls_R_factor_gt     0.0438
_refine_ls_wR_factor_gt     0.1134
_refine_ls_wR_factor_ref     0.1155
_refine_ls_goodness_of_fit_ref     1.045
_refine_ls_restrained_S_all     1.045
_refine_ls_number_reflns     1754
_refine_ls_number_parameters     98
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0673P)²+23.535P] 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     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     3.605
_refine_diff_density_min     -3.250
_refine_ls_extinction_method     SHELXL97
_refine_ls_extinction_coef     0.0019(4)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
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'
    'Br' 'Br' -0.2901 2.4595
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Pt' 'Pt' -1.7033 8.3905
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'IPDS Software (Stoe & Cie, 1999)'
_computing_cell_refinement     'IPDS Software'
_computing_data_reduction     'IPDS Software'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material     'SHELXL97'
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_disorder_assembly
    _atom_site_disorder_group
    C C1 -0.5342(5) -0.3798(9) -0.8827(8) 0.0342(17) Uani d . 1 . .
    H H2 -0.4982 -0.2945 -0.8564 0.041 Uiso calc R 1 . .
    H H1 -0.5782 -0.3334 -0.8921 0.041 Uiso calc R 1 . .
    H H3 -0.5423 -0.4251 -0.9623 0.041 Uiso calc R 1 . .
    C C2 -0.5342(4) -0.9177(9) -0.8120(7) 0.0253(15) Uani d . 1 . .
    H H4 -0.5372 -1.0180 -0.8589 0.030 Uiso calc R 1 . .
    H H5 -0.5753 -0.9149 -0.7970 0.030 Uiso calc R 1 . .
    C C3 -0.6049(4) -0.7510(9) -0.9974(7) 0.0277(15) Uani d . 1 . .
    H H7 -0.6055 -0.6461 -1.0376 0.033 Uiso calc R 1 . .
    H H8 -0.6416 -0.7462 -0.9715 0.033 Uiso calc R 1 . .
    C C4 -0.6227(4) -0.8873(10) -1.0917(7) 0.0281(15) Uani d . 1 . .
    C C5 -0.7193(5) -1.0109(14) -1.2714(10) 0.051(3) Uani d . 1 . .
    H H10 -0.7643 -1.0599 -1.2853 0.061 Uiso calc R 1 . .
    H H9 -0.6848 -1.0997 -1.2529 0.061 Uiso calc R 1 . .
    C C6 -0.7306(8) -0.9233(19) -1.3865(12) 0.079(4) Uani d . 1 . .
    H H11 -0.7488 -0.9995 -1.4565 0.095 Uiso calc R 1 . .
    H H12 -0.6857 -0.8779 -1.3738 0.095 Uiso calc R 1 . .
    H H13 -0.7646 -0.8351 -1.4046 0.095 Uiso calc R 1 . .
    N N -0.5353(3) -0.7714(7) -0.8859(5) 0.0218(12) Uani d . 1 . .
    H H6 -0.5018 -0.7864 -0.9118 0.023 Uiso calc . 1 . .
    O O1 -0.5801(3) -0.9721(9) -1.1044(6) 0.0436(16) Uani d . 1 . .
    O O2 -0.6931(3) -0.8978(8) -1.1645(6) 0.0406(15) Uani d . 1 . .
    Br Br -0.61452(5) -0.56041(10) -0.75172(9) 0.0390(3) Uani d . 1 . .
    Pt Pt -0.5000 -0.56242(4) -0.7500 0.02106(19) Uani d S 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    C1 0.055(5) 0.018(4) 0.027(4) -0.003(3) 0.018(4) 0.003(3)
    C2 0.037(4) 0.022(3) 0.012(3) -0.005(3) 0.008(3) -0.001(3)
    C3 0.033(3) 0.024(3) 0.020(4) 0.003(3) 0.008(3) -0.001(3)
    C4 0.031(3) 0.027(4) 0.023(4) -0.002(3) 0.010(3) -0.001(3)
    C5 0.034(4) 0.057(6) 0.052(6) -0.010(4) 0.012(4) -0.030(5)
    C6 0.082(8) 0.102(11) 0.035(7) -0.002(7) 0.014(6) -0.019(7)
    N 0.033(3) 0.017(3) 0.015(3) 0.001(2) 0.012(2) 0.001(2)
    O1 0.031(3) 0.060(4) 0.035(4) 0.005(3) 0.012(3) -0.020(3)
    O2 0.029(3) 0.043(3) 0.039(4) -0.001(2) 0.008(3) -0.018(3)
    Br 0.0423(5) 0.0406(5) 0.0378(5) 0.0055(3) 0.0222(4) -0.0027(3)
    Pt 0.0311(3) 0.0134(2) 0.0187(3) 0.000 0.01205(19) 0.000
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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
    C1 Pt . 2.052(8) yes
    C1 H2 . 0.9700 ?
    C1 H1 . 0.9700 ?
    C1 H3 . 0.9700 ?
    C2 N . 1.485(9) ?
    C2 C2 2_453 1.515(14) ?
    C2 H4 . 0.9800 ?
    C2 H5 . 0.9800 ?
    C3 N . 1.464(9) ?
    C3 C4 . 1.506(11) ?
    C3 H7 . 0.9800 ?
    C3 H8 . 0.9800 ?
    C4 O1 . 1.213(10) ?
    C4 O2 . 1.334(9) ?
    C5 O2 . 1.466(11) ?
    C5 C6 . 1.483(19) ?
    C5 H10 . 0.9800 ?
    C5 H9 . 0.9800 ?
    C6 H11 . 0.9700 ?
    C6 H12 . 0.9700 ?
    C6 H13 . 0.9700 ?
    N Pt . 2.234(6) yes
    N H6 . 0.9200 ?
    Br Pt . 2.4431(10) yes
    Pt C1 2_453 2.052(8) ?
    Pt N 2_453 2.234(6) ?
    Pt Br 2_453 2.4431(10) ?
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
    Pt C1 H2 . . 109.5 ?
    Pt C1 H1 . . 109.5 ?
    H2 C1 H1 . . 109.5 ?
    Pt C1 H3 . . 109.5 ?
    H2 C1 H3 . . 109.5 ?
    H1 C1 H3 . . 109.5 ?
    N C2 C2 . 2_453 109.1(5) ?
    N C2 H4 . . 109.9 ?
    C2 C2 H4 2_453 . 109.9 ?
    N C2 H5 . . 109.9 ?
    C2 C2 H5 2_453 . 109.9 ?
    H4 C2 H5 . . 108.3 ?
    N C3 C4 . . 113.2(6) ?
    N C3 H7 . . 108.9 ?
    C4 C3 H7 . . 108.9 ?
    N C3 H8 . . 108.9 ?
    C4 C3 H8 . . 108.9 ?
    H7 C3 H8 . . 107.8 ?
    O1 C4 O2 . . 124.0(7) ?
    O1 C4 C3 . . 125.8(7) ?
    O2 C4 C3 . . 110.2(6) ?
    O2 C5 C6 . . 110.7(10) ?
    O2 C5 H10 . . 109.5 ?
    C6 C5 H10 . . 109.5 ?
    O2 C5 H9 . . 109.5 ?
    C6 C5 H9 . . 109.5 ?
    H10 C5 H9 . . 108.1 ?
    C5 C6 H11 . . 109.5 ?
    C5 C6 H12 . . 109.5 ?
    H11 C6 H12 . . 109.5 ?
    C5 C6 H13 . . 109.5 ?
    H11 C6 H13 . . 109.5 ?
    H12 C6 H13 . . 109.5 ?
    C3 N C2 . . 111.3(5) ?
    C3 N Pt . . 115.5(4) ?
    C2 N Pt . . 105.2(4) ?
    C3 N H6 . . 108.2 ?
    C2 N H6 . . 108.2 ?
    Pt N H6 . . 108.2 ?
    C4 O2 C5 . . 117.2(6) ?
    C1 Pt C1 2_453 . 87.1(5) y
    C1 Pt N 2_453 . 176.8(3) ?
    C1 Pt N . . 96.0(3) yes
    C1 Pt N 2_453 2_453 96.0(3) ?
    C1 Pt N . 2_453 176.8(3) y
    N Pt N . 2_453 80.8(3) yes
    C1 Pt Br 2_453 . 88.8(2) ?
    C1 Pt Br . . 90.7(2) yes
    N Pt Br . . 91.01(15) yes
    N Pt Br 2_453 . 89.58(15) ?
    C1 Pt Br 2_453 2_453 90.7(2) ?
    C1 Pt Br . 2_453 88.8(2) y
    N Pt Br . 2_453 89.58(15) y
    N Pt Br 2_453 2_453 91.01(15) ?
    Br Pt Br . 2_453 179.23(4) y
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
    N C3 C4 O1 . . . . -25.8(12) ?
    N C3 C4 O2 . . . . 156.9(7) ?
    C4 C3 N C2 . . . . -65.9(8) ?
    C4 C3 N Pt . . . . 174.2(5) ?
    C2 C2 N C3 2_453 . . . -170.9(7) ?
    C2 C2 N Pt 2_453 . . . -45.2(7) ?
    O1 C4 O2 C5 . . . . -4.6(13) ?
    C3 C4 O2 C5 . . . . 172.7(8) ?
    C6 C5 O2 C4 . . . . -93.6(11) ?
    C3 N Pt C1 . . . . -41.3(5) ?
    C2 N Pt C1 . . . . -164.5(5) ?
    C3 N Pt N . . . 2_453 138.8(6) ?
    C2 N Pt N . . . 2_453 15.7(3) ?
    C3 N Pt Br . . . . 49.4(5) ?
    C2 N Pt Br . . . . -73.7(4) ?
    C3 N Pt Br . . . 2_453 -130.1(5) ?
    C2 N Pt Br . . . 2_453 106.8(4) ?
