#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:58:25 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178708 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/19/4081933.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_4081933
loop_
_publ_author_name
'Kluge, Tim'
'Bette, Martin'
'Rüffer, Tobias'
'Bruhn, Clemens'
'Wagner, Christoph'
'Ströhl, Dieter'
'Schmidt, Jürgen'
'Steinborn, Dirk'
_publ_section_title
;
 Activation of Acetyl Ligands through Hydrogen Bonds: A New Way to
 Platinum(II) Complexes Bearing Protonated Iminoacetyl Ligands
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              7090
_journal_paper_doi               10.1021/om400812w
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C11 H14 N2 O3 Pt'
_chemical_formula_sum            'C11 H14 N2 O3 Pt'
_chemical_formula_weight         417.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.935(5)
_cell_angle_beta                 76.344(5)
_cell_angle_gamma                67.261(5)
_cell_formula_units_Z            2
_cell_length_a                   7.6575(5)
_cell_length_b                   9.3389(6)
_cell_length_c                   9.6377(6)
_cell_measurement_reflns_used    8195
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.605
_cell_measurement_theta_min      2.945
_cell_volume                     617.29(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  IPDS2T
_diffrn_measurement_method       'area detector'
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8683
_diffrn_reflns_theta_full        29.12
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    11.363
_exptl_absorpt_correction_T_max  0.5704
_exptl_absorpt_correction_T_min  0.1007
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(IPDS Software; Stoe & Cie, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.552
_refine_diff_density_min         -1.532
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         3302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0201
_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)+(0.0260P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0453
_reflns_number_gt                3005
_reflns_number_total             3302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400812w_si_003.cif
_cod_data_source_block           c:\xray\i2t0379\i2t0379
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4081933
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.2482(6) 0.3606(5) 0.0810(4) 0.0400(8) Uani 1 1 d .
C2 C 0.4212(8) 0.2184(6) 0.0306(6) 0.0660(14) Uani 1 1 d .
H2 H 0.5279 0.2491 -0.0225 0.079 Uiso 1 1 calc R
H4 H 0.3881 0.1616 -0.0318 0.079 Uiso 1 1 calc R
H3 H 0.4605 0.1514 0.1132 0.079 Uiso 1 1 calc R
C3 C 0.1180(5) 0.1364(4) 0.2575(4) 0.0373(7) Uani 1 1 d .
C4 C 0.0220(10) 0.0782(5) 0.1700(7) 0.0708(16) Uani 1 1 d .
H7 H 0.0595 -0.0345 0.1853 0.085 Uiso 1 1 calc R
H5 H 0.0627 0.1025 0.0685 0.085 Uiso 1 1 calc R
H6 H -0.1188 0.1287 0.1990 0.085 Uiso 1 1 calc R
C5 C -0.2098(5) 0.6711(4) 0.3679(4) 0.0333(7) Uani 1 1 d .
C6 C -0.2588(5) 0.5599(4) 0.4767(4) 0.0327(7) Uani 1 1 d .
C7 C -0.3960(5) 0.6050(5) 0.6024(4) 0.0398(8) Uani 1 1 d .
H8 H -0.4626 0.7120 0.6223 0.048 Uiso 1 1 calc R
C8 C -0.4350(5) 0.4927(5) 0.6987(4) 0.0436(8) Uani 1 1 d .
H9 H -0.5305 0.5217 0.7841 0.052 Uiso 1 1 calc R
C9 C -0.3324(6) 0.3376(5) 0.6683(4) 0.0432(8) Uani 1 1 d .
H10 H -0.3550 0.2584 0.7333 0.052 Uiso 1 1 calc R
C10 C -0.1981(5) 0.2999(4) 0.5433(4) 0.0368(7) Uani 1 1 d .
H11 H -0.1279 0.1933 0.5234 0.044 Uiso 1 1 calc R
C11 C -0.3150(6) 0.8425(4) 0.3832(5) 0.0462(9) Uani 1 1 d .
H14 H -0.4538 0.8683 0.3917 0.055 Uiso 1 1 calc R
H12 H -0.2667 0.8973 0.2989 0.055 Uiso 1 1 calc R
H13 H -0.2933 0.8742 0.4689 0.055 Uiso 1 1 calc R
N1 N -0.0724(4) 0.6080(3) 0.2631(3) 0.0328(6) Uani 1 1 d .
N2 N -0.1612(4) 0.4072(3) 0.4476(3) 0.0307(5) Uani 1 1 d .
O1 O -0.0227(5) 0.7046(3) 0.1563(3) 0.0429(6) Uani 1 1 d .
H1 H 0.065(9) 0.641(7) 0.099(7) 0.08(2) Uiso 1 1 d .
O2 O 0.2461(4) 0.4831(3) 0.0143(3) 0.0483(7) Uani 1 1 d .
O3 O 0.2238(6) 0.0415(3) 0.3290(4) 0.0628(10) Uani 1 1 d .
Pt Pt 0.047079(17) 0.364246(13) 0.253833(13) 0.02823(4) 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'
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
O2 C1 C2 115.5(4)
O2 C1 Pt 120.1(3)
C2 C1 Pt 124.1(3)
C1 C2 H2 109.5
C1 C2 H4 109.5
H2 C2 H4 109.5
C1 C2 H3 109.5
H2 C2 H3 109.5
H4 C2 H3 109.5
O3 C3 C4 117.7(3)
O3 C3 Pt 125.9(3)
C4 C3 Pt 116.4(3)
C3 C4 H7 109.5
C3 C4 H5 109.5
H7 C4 H5 109.5
C3 C4 H6 109.5
H7 C4 H6 109.5
H5 C4 H6 109.5
N1 C5 C6 114.3(3)
N1 C5 C11 124.5(4)
C6 C5 C11 121.2(3)
N2 C6 C7 120.8(3)
N2 C6 C5 116.0(3)
C7 C6 C5 123.2(3)
C8 C7 C6 119.6(4)
C8 C7 H8 120.2
C6 C7 H8 120.2
C9 C8 C7 118.9(4)
C9 C8 H9 120.6
C7 C8 H9 120.6
C10 C9 C8 119.0(4)
C10 C9 H10 120.5
C8 C9 H10 120.5
N2 C10 C9 122.9(3)
N2 C10 H11 118.6
C9 C10 H11 118.6
C5 C11 H14 109.5
C5 C11 H12 109.5
H14 C11 H12 109.5
C5 C11 H13 109.5
H14 C11 H13 109.5
H12 C11 H13 109.5
C5 N1 O1 117.4(3)
C5 N1 Pt 119.0(2)
O1 N1 Pt 123.3(2)
C10 N2 C6 118.8(3)
C10 N2 Pt 126.5(2)
C6 N2 Pt 114.6(2)
N1 O1 H1 102(4)
C1 Pt C3 92.76(16)
C1 Pt N1 94.72(14)
C3 Pt N1 171.11(13)
C1 Pt N2 168.91(14)
C3 Pt N2 97.10(13)
N1 Pt N2 75.92(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 O2 1.237(5)
C1 C2 1.499(6)
C1 Pt 1.978(4)
C2 H2 0.9800
C2 H4 0.9800
C2 H3 0.9800
C3 O3 1.214(5)
C3 C4 1.505(6)
C3 Pt 1.980(3)
C4 H7 0.9800
C4 H5 0.9800
C4 H6 0.9800
C5 N1 1.281(5)
C5 C6 1.471(5)
C5 C11 1.496(4)
C6 N2 1.359(4)
C6 C7 1.390(5)
C7 C8 1.386(6)
C7 H8 0.9500
C8 C9 1.385(6)
C8 H9 0.9500
C9 C10 1.369(5)
C9 H10 0.9500
C10 N2 1.342(5)
C10 H11 0.9500
C11 H14 0.9800
C11 H12 0.9800
C11 H13 0.9800
N1 O1 1.368(4)
N1 Pt 2.104(3)
N2 Pt 2.116(3)
O1 H1 0.84(7)
