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#$Date: 2016-03-26 13:50:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180237 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/23/7112318.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_7112318
loop_
_publ_author_name
'Pichler, Verena'
'Mayr, Josef'
'Heffeter, Petra'
'Dömötör, Orsolya'
'Enyedy, Éva A'
'Hermann, Gerrit'
'Groza, Diana'
'Köllensperger, Gunda'
'Galanksi, Markus'
'Berger, Walter'
'Keppler, Bernhard K.'
'Kowol, Christian R.'
_publ_section_title
;
 Maleimide-functionalised platinum(IV) complexes as a synthetic platform
 for targeted drug delivery.
;
_journal_issue                   22
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2249
_journal_page_last               2251
_journal_paper_doi               10.1039/c3cc39258a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C16 H22 Cl2 N6 O8 Pt'
_chemical_formula_sum            'C16 H22 Cl2 N6 O8 Pt'
_chemical_formula_weight         692.39
_chemical_name_systematic
;
(OC-6-33)-Dichlorido(ethane-1,2-diamine)[bis(2-(2,5-dioxo-2,5-
dihydro-1H-pyrrol-1-yl)ethylcarbamoyloxy)platinum(IV)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.782(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.9636(16)
_cell_length_b                   7.7770(4)
_cell_length_c                   11.3395(6)
_cell_measurement_reflns_used    7753
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      2.73
_cell_volume                     2276.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12249
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    6.454
_exptl_absorpt_correction_T_max  0.8818
_exptl_absorpt_correction_T_min  0.5114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0181
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0271P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0438
_reflns_number_gt                2538
_reflns_number_total             2752
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7108929
_cod_data_source_file            c3cc39258a.txt
_cod_data_source_block           JOMA081
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7112318
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'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pt1 Pt 0.5000 0.390074(15) 0.2500 0.01710(5) Uani 1 2 d S
Cl1 Cl 0.50962(3) 0.18299(8) 0.11103(5) 0.02533(13) Uani 1 1 d .
O1 O 0.42286(7) 0.3848(2) 0.18090(18) 0.0241(4) Uani 1 1 d .
O2 O 0.41616(7) 0.4987(2) -0.00806(16) 0.0261(4) Uani 1 1 d .
O3 O 0.34256(9) 0.7610(3) 0.15056(19) 0.0410(5) Uani 1 1 d .
O4 O 0.30866(9) 0.7739(4) -0.26549(19) 0.0515(7) Uani 1 1 d .
N1 N 0.48815(9) 0.5853(2) 0.3586(2) 0.0213(4) Uani 1 1 d .
H1A H 0.4594 0.5626 0.3843 0.026 Uiso 1 1 calc R
H1B H 0.5163 0.5959 0.4271 0.026 Uiso 1 1 calc R
N2 N 0.34835(9) 0.3705(3) 0.0355(2) 0.0270(5) Uani 1 1 d .
H2 H 0.3382 0.3068 0.0884 0.032 Uiso 1 1 calc R
N3 N 0.31552(9) 0.7310(3) -0.0609(2) 0.0321(5) Uani 1 1 d .
C1 C 0.48041(11) 0.7475(3) 0.2860(2) 0.0263(6) Uani 1 1 d .
H1C H 0.4858 0.8483 0.3415 0.032 Uiso 1 1 calc R
H1D H 0.4448 0.7524 0.2292 0.032 Uiso 1 1 calc R
C2 C 0.39780(10) 0.4227(3) 0.0655(2) 0.0224(5) Uani 1 1 d .
C3 C 0.31096(12) 0.4141(4) -0.0800(3) 0.0327(6) Uani 1 1 d .
H3A H 0.2854 0.3196 -0.1043 0.039 Uiso 1 1 calc R
H3B H 0.3290 0.4246 -0.1444 0.039 Uiso 1 1 calc R
C4 C 0.28241(12) 0.5808(4) -0.0739(3) 0.0368(7) Uani 1 1 d .
H4A H 0.2532 0.5926 -0.1499 0.044 Uiso 1 1 calc R
H4B H 0.2678 0.5756 -0.0033 0.044 Uiso 1 1 calc R
C5 C 0.34407(11) 0.8055(4) 0.0499(3) 0.0331(6) Uani 1 1 d .
C6 C 0.37497(14) 0.9471(4) 0.0167(3) 0.0421(8) Uani 1 1 d .
H6 H 0.3979 1.0219 0.0731 0.051 Uiso 1 1 calc R
C7 C 0.36499(14) 0.9507(5) -0.1043(4) 0.0491(9) Uani 1 1 d .
H7 H 0.3796 1.0291 -0.1493 0.059 Uiso 1 1 calc R
C8 C 0.32702(12) 0.8117(4) -0.1591(3) 0.0386(7) Uani 1 1 d .
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'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Pt1 O1 177.67(9) 2_655 .
O1 Pt1 N1 96.04(8) 2_655 .
O1 Pt1 N1 85.70(8) . .
O1 Pt1 N1 85.70(8) 2_655 2_655
O1 Pt1 N1 96.04(8) . 2_655
N1 Pt1 N1 83.64(12) . 2_655
O1 Pt1 Cl1 86.81(5) 2_655 .
O1 Pt1 Cl1 91.57(5) . .
N1 Pt1 Cl1 174.78(6) . .
N1 Pt1 Cl1 92.24(6) 2_655 .
O1 Pt1 Cl1 91.57(5) 2_655 2_655
O1 Pt1 Cl1 86.81(5) . 2_655
N1 Pt1 Cl1 92.24(6) . 2_655
N1 Pt1 Cl1 174.78(6) 2_655 2_655
Cl1 Pt1 Cl1 92.06(3) . 2_655
C2 O1 Pt1 124.07(17) . .
C1 N1 Pt1 108.58(16) . .
C1 N1 H1A 110.0 . .
Pt1 N1 H1A 110.0 . .
C1 N1 H1B 110.0 . .
Pt1 N1 H1B 110.0 . .
H1A N1 H1B 108.4 . .
C2 N2 C3 122.9(2) . .
C2 N2 H2 118.6 . .
C3 N2 H2 118.6 . .
C8 N3 C5 110.0(3) . .
C8 N3 C4 123.7(3) . .
C5 N3 C4 126.1(3) . .
N1 C1 C1 106.91(18) . 2_655
N1 C1 H1C 110.3 . .
C1 C1 H1C 110.3 2_655 .
N1 C1 H1D 110.3 . .
C1 C1 H1D 110.3 2_655 .
H1C C1 H1D 108.6 . .
O2 C2 O1 125.8(2) . .
O2 C2 N2 122.4(3) . .
O1 C2 N2 111.8(2) . .
N2 C3 C4 113.0(2) . .
N2 C3 H3A 109.0 . .
C4 C3 H3A 109.0 . .
N2 C3 H3B 109.0 . .
C4 C3 H3B 109.0 . .
H3A C3 H3B 107.8 . .
N3 C4 C3 112.8(2) . .
N3 C4 H4A 109.0 . .
C3 C4 H4A 109.0 . .
N3 C4 H4B 109.0 . .
C3 C4 H4B 109.0 . .
H4A C4 H4B 107.8 . .
O3 C5 N3 125.0(3) . .
O3 C5 C6 128.6(3) . .
N3 C5 C6 106.4(3) . .
C7 C6 C5 108.5(3) . .
C7 C6 H6 125.8 . .
C5 C6 H6 125.8 . .
C6 C7 C8 109.0(3) . .
C6 C7 H7 125.5 . .
C8 C7 H7 125.5 . .
O4 C8 N3 124.9(3) . .
O4 C8 C7 129.0(3) . .
N3 C8 C7 106.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 O1 2.0002(19) 2_655
Pt1 O1 2.0003(19) .
Pt1 N1 2.037(2) .
Pt1 N1 2.037(2) 2_655
Pt1 Cl1 2.3196(6) .
Pt1 Cl1 2.3196(6) 2_655
O1 C2 1.321(3) .
O2 C2 1.237(3) .
O3 C5 1.205(4) .
O4 C8 1.200(4) .
N1 C1 1.488(3) .
N1 H1A 0.9200 .
N1 H1B 0.9200 .
N2 C2 1.340(4) .
N2 C3 1.444(4) .
N2 H2 0.8800 .
N3 C8 1.390(4) .
N3 C5 1.395(4) .
N3 C4 1.451(4) .
C1 C1 1.510(5) 2_655
C1 H1C 0.9900 .
C1 H1D 0.9900 .
C3 C4 1.519(4) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.493(5) .
C6 C7 1.320(5) .
C6 H6 0.9500 .
C7 C8 1.496(5) .
C7 H7 0.9500 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Pt1 O1 C2 115.07(18) . .
N1 Pt1 O1 C2 31.94(18) 2_655 .
Cl1 Pt1 O1 C2 -60.48(17) . .
Cl1 Pt1 O1 C2 -152.45(17) 2_655 .
O1 Pt1 N1 C1 100.05(17) 2_655 .
O1 Pt1 N1 C1 -81.51(17) . .
N1 Pt1 N1 C1 15.07(12) 2_655 .
Cl1 Pt1 N1 C1 -168.14(16) 2_655 .
Pt1 N1 C1 C1 -41.9(3) . 2_655
Pt1 O1 C2 O2 -15.7(3) . .
Pt1 O1 C2 N2 165.14(16) . .
C3 N2 C2 O2 -6.8(4) . .
C3 N2 C2 O1 172.3(2) . .
C2 N2 C3 C4 -89.9(3) . .
C8 N3 C4 C3 82.6(3) . .
C5 N3 C4 C3 -90.9(3) . .
N2 C3 C4 N3 69.2(3) . .
C8 N3 C5 O3 -179.2(3) . .
C4 N3 C5 O3 -4.9(5) . .
C8 N3 C5 C6 1.4(3) . .
C4 N3 C5 C6 175.6(3) . .
O3 C5 C6 C7 179.9(3) . .
N3 C5 C6 C7 -0.7(4) . .
C5 C6 C7 C8 -0.2(4) . .
C5 N3 C8 O4 179.3(3) . .
C4 N3 C8 O4 4.9(5) . .
C5 N3 C8 C7 -1.5(3) . .
C4 N3 C8 C7 -175.9(3) . .
C6 C7 C8 O4 -179.8(3) . .
C6 C7 C8 N3 1.0(4) . .
