#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/53/2225388.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2225388
loop_
_publ_author_name
'Vetter, Cornelia'
'Wagner, Christoph'
'Steinborn, Dirk'
_publ_section_title
;(Acetato-κO)(2,2'-bipyridine-κ²N,N')trimethylplatinum(IV)
 monohydrate
;
_journal_coeditor_code           TK2621
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m286
_journal_paper_doi               10.1107/S160053681000499X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Pt (C H3)3 (C2 H3 O2) (C10 H8 N2)] , H2 O'
_chemical_formula_moiety         'C15 H20 N2 O2 Pt , H2 O'
_chemical_formula_sum            'C15 H22 N2 O3 Pt'
_chemical_formula_weight         473.44
_chemical_name_systematic
;
(Acetato-κO)(2,2'-bipyridine-\
κ²N,N')trimethylplatinum(IV) monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
_cell_angle_beta                 125.05(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.972(3)
_cell_length_b                   13.455(3)
_cell_length_c                   13.768(3)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      15.1
_cell_volume                     1663.9(9)
_computing_cell_refinement       'STADI4 (Stoe & Cie, 1996)'
_computing_data_collection       'STADI4 (Stoe & Cie, 1996)'
_computing_data_reduction        'STADI4 (Stoe & Cie, 1996)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe STADI-IV'
_diffrn_measurement_method       ω/2θ
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4494
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        'random, +-5'
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    8.444
_exptl_absorpt_correction_T_max  0.089
_exptl_absorpt_correction_T_min  0.031
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.611
_refine_diff_density_min         -1.787
_refine_ls_extinction_coef       0.0018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2931
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0403
_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)+(0.0676P)²+4.3682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                2455
_reflns_number_total             2931
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk2621.cif
_cod_data_source_block           I
_cod_original_cell_volume        1663.9(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225388
_cod_database_fobs_code          2225388
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 -0.0620(12) 0.7592(8) 0.1850(9) 0.072(3) Uani d . 1 . .
H H1 -0.0535 0.7673 0.1198 0.087 Uiso calc R 1 . .
H H3 -0.1629 0.7714 0.1584 0.087 Uiso calc R 1 . .
H H2 -0.0345 0.6926 0.2150 0.087 Uiso calc R 1 . .
C C2 -0.0048(12) 0.7967(10) 0.4045(11) 0.081(3) Uani d . 1 . .
H H6 0.0412 0.8284 0.4804 0.097 Uiso calc R 1 . .
H H5 0.0170 0.7269 0.4158 0.097 Uiso calc R 1 . .
H H4 -0.1106 0.8063 0.3591 0.097 Uiso calc R 1 . .
C C3 -0.0935(11) 0.9574(8) 0.2409(10) 0.069(3) Uani d . 1 . .
H H9 -0.0603 1.0175 0.2869 0.083 Uiso calc R 1 . .
H H8 -0.1760 0.9304 0.2387 0.083 Uiso calc R 1 . .
H H7 -0.1241 0.9718 0.1616 0.083 Uiso calc R 1 . .
C C4 0.3091(10) 0.7018(7) 0.3608(9) 0.058(2) Uani d . 1 . .
C C5 0.4295(13) 0.6271(9) 0.4412(12) 0.081(4) Uani d . 1 . .
H H11 0.4636 0.5950 0.3986 0.098 Uiso calc R 1 . .
H H10 0.3899 0.5782 0.4667 0.098 Uiso calc R 1 . .
H H12 0.5113 0.6608 0.5091 0.098 Uiso calc R 1 . .
C C6 0.2491(12) 0.9787(10) 0.5540(9) 0.077(3) Uani d . 1 . .
H H13 0.2051 0.9358 0.5784 0.093 Uiso calc R 1 . .
C C7 0.3426(14) 1.0548(11) 0.6304(10) 0.092(4) Uani d . 1 . .
H H14 0.3583 1.0638 0.7038 0.110 Uiso calc R 1 . .
C C8 0.4096(15) 1.1153(11) 0.5953(15) 0.098(5) Uani d . 1 . .
H H15 0.4738 1.1652 0.6454 0.117 Uiso calc R 1 . .
C C9 0.3823(12) 1.1025(9) 0.4859(13) 0.085(4) Uani d . 1 . .
H H16 0.4276 1.1437 0.4611 0.102 Uiso calc R 1 . .
C C10 0.2869(9) 1.0279(7) 0.4123(9) 0.058(2) Uani d . 1 . .
C C11 0.2542(10) 1.0116(7) 0.2937(9) 0.057(2) Uani d . 1 . .
C C12 0.3080(12) 1.0709(9) 0.2434(14) 0.085(4) Uani d . 1 . .
H H17 0.3648 1.1271 0.2829 0.102 Uiso calc R 1 . .
C C13 0.2752(16) 1.0446(13) 0.1327(15) 0.098(5) Uani d . 1 . .
H H18 0.3103 1.0832 0.0975 0.117 Uiso calc R 1 . .
C C14 0.1935(17) 0.9642(12) 0.0776(12) 0.091(4) Uani d . 1 . .
H H19 0.1719 0.9459 0.0041 0.109 Uiso calc R 1 . .
C C15 0.1410(13) 0.9078(9) 0.1301(9) 0.069(3) Uani d . 1 . .
H H20 0.0846 0.8514 0.0911 0.083 Uiso calc R 1 . .
N N1 0.2221(8) 0.9665(5) 0.4471(6) 0.0486(16) Uani d . 1 . .
N N2 0.1687(8) 0.9318(6) 0.2344(6) 0.0525(17) Uani d . 1 . .
O O1 0.2551(7) 0.7497(5) 0.4062(6) 0.0615(17) Uani d . 1 . .
O O2 0.2727(10) 0.7105(7) 0.2563(8) 0.089(2) Uani d . 1 . .
O O3 0.4338(10) 0.7587(8) 0.6577(9) 0.088(3) Uani d D 1 . .
H H21 0.382(12) 0.767(9) 0.685(10) 0.07(4) Uiso d D 1 . .
H H22 0.379(15) 0.763(12) 0.580(10) 0.12(6) Uiso d D 1 . .
Pt Pt1 0.07572(3) 0.85719(3) 0.31606(3) 0.04758(19) Uani d . 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Pt1 C1 H1 . . 109.5 ?
Pt1 C1 H3 . . 109.5 ?
H1 C1 H3 . . 109.5 ?
Pt1 C1 H2 . . 109.5 ?
H1 C1 H2 . . 109.5 ?
H3 C1 H2 . . 109.5 ?
Pt1 C2 H6 . . 109.5 ?
Pt1 C2 H5 . . 109.5 ?
H6 C2 H5 . . 109.5 ?
Pt1 C2 H4 . . 109.5 ?
H6 C2 H4 . . 109.5 ?
H5 C2 H4 . . 109.5 ?
Pt1 C3 H9 . . 109.5 ?
Pt1 C3 H8 . . 109.5 ?
H9 C3 H8 . . 109.5 ?
Pt1 C3 H7 . . 109.5 ?
H9 C3 H7 . . 109.5 ?
H8 C3 H7 . . 109.5 ?
O2 C4 O1 . . 126.2(9) yes
O2 C4 C5 . . 117.9(10) ?
O1 C4 C5 . . 116.0(10) ?
C4 C5 H11 . . 109.5 ?
C4 C5 H10 . . 109.5 ?
H11 C5 H10 . . 109.5 ?
C4 C5 H12 . . 109.5 ?
H11 C5 H12 . . 109.5 ?
H10 C5 H12 . . 109.5 ?
N1 C6 C7 . . 121.4(13) ?
N1 C6 H13 . . 119.3 ?
C7 C6 H13 . . 119.3 ?
C8 C7 C6 . . 118.8(13) ?
C8 C7 H14 . . 120.6 ?
C6 C7 H14 . . 120.6 ?
C7 C8 C9 . . 119.7(13) ?
C7 C8 H15 . . 120.1 ?
C9 C8 H15 . . 120.1 ?
C8 C9 C10 . . 119.6(14) ?
C8 C9 H16 . . 120.2 ?
C10 C9 H16 . . 120.2 ?
N1 C10 C9 . . 121.2(11) ?
N1 C10 C11 . . 117.4(8) ?
C9 C10 C11 . . 121.4(11) ?
N2 C11 C12 . . 120.2(11) ?
N2 C11 C10 . . 115.6(8) ?
C12 C11 C10 . . 124.2(11) ?
C11 C12 C13 . . 118.7(13) ?
C11 C12 H17 . . 120.6 ?
C13 C12 H17 . . 120.6 ?
C14 C13 C12 . . 119.7(12) ?
C14 C13 H18 . . 120.2 ?
C12 C13 H18 . . 120.2 ?
C13 C14 C15 . . 119.7(13) ?
C13 C14 H19 . . 120.1 ?
C15 C14 H19 . . 120.1 ?
N2 C15 C14 . . 121.9(12) ?
N2 C15 H20 . . 119.1 ?
C14 C15 H20 . . 119.1 ?
C6 N1 C10 . . 119.3(9) ?
C6 N1 Pt1 . . 126.3(8) ?
C10 N1 Pt1 . . 114.4(6) ?
C15 N2 C11 . . 119.8(9) ?
C15 N2 Pt1 . . 124.8(8) ?
C11 N2 Pt1 . . 115.4(6) ?
C4 O1 Pt1 . . 126.0(6) ?
H21 O3 H22 . . 112(10) ?
C3 Pt1 C1 . . 89.0(5) ?
C3 Pt1 C2 . . 89.2(5) ?
C1 Pt1 C2 . . 85.1(5) yes
C3 Pt1 N2 . . 89.6(4) ?
C1 Pt1 N2 . . 99.9(4) yes
C2 Pt1 N2 . . 174.8(5) yes
C3 Pt1 N1 . . 89.8(4) ?
C1 Pt1 N1 . . 176.5(4) yes
C2 Pt1 N1 . . 98.2(4) yes
N2 Pt1 N1 . . 76.7(3) yes
C3 Pt1 O1 . . 176.2(4) yes
C1 Pt1 O1 . . 92.5(4) ?
C2 Pt1 O1 . . 87.4(4) ?
N2 Pt1 O1 . . 93.6(3) ?
N1 Pt1 O1 . . 88.9(3) ?
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 Pt1 . 2.036(10) yes
C1 H1 . 0.9600 ?
C1 H3 . 0.9600 ?
C1 H2 . 0.9600 ?
C2 Pt1 . 2.041(11) yes
C2 H6 . 0.9600 ?
C2 H5 . 0.9600 ?
C2 H4 . 0.9600 ?
C3 Pt1 . 2.032(9) yes
C3 H9 . 0.9600 ?
C3 H8 . 0.9600 ?
C3 H7 . 0.9600 ?
C4 O2 . 1.258(13) yes
C4 O1 . 1.259(12) yes
C4 C5 . 1.518(14) ?
C5 H11 . 0.9600 ?
C5 H10 . 0.9600 ?
C5 H12 . 0.9600 ?
C6 N1 . 1.335(13) ?
C6 C7 . 1.403(18) ?
C6 H13 . 0.9300 ?
C7 C8 . 1.36(2) ?
C7 H14 . 0.9300 ?
C8 C9 . 1.37(2) ?
C8 H15 . 0.9300 ?
C9 C10 . 1.382(15) ?
C9 H16 . 0.9300 ?
C10 N1 . 1.345(13) ?
C10 C11 . 1.474(15) ?
C11 N2 . 1.349(13) ?
C11 C12 . 1.391(15) ?
C12 C13 . 1.40(2) ?
C12 H17 . 0.9300 ?
C13 C14 . 1.33(2) ?
C13 H18 . 0.9300 ?
C14 C15 . 1.381(17) ?
C14 H19 . 0.9300 ?
C15 N2 . 1.326(12) ?
C15 H20 . 0.9300 ?
N1 Pt1 . 2.161(7) yes
N2 Pt1 . 2.152(7) yes
O1 Pt1 . 2.168(6) yes
O3 H21 . 0.85(9) ?
O3 H22 . 0.88(11) ?
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
O3 H22 O1 . 0.88(11) 1.96(11) 2.836(12) 172(15) yes
O3 H21 O2 4_576 0.85(9) 1.96(10) 2.810(14) 177(11) yes
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
N1 C6 C7 C8 . . . . -1.9(18) ?
C6 C7 C8 C9 . . . . 2(2) ?
C7 C8 C9 C10 . . . . -0.1(19) ?
C8 C9 C10 N1 . . . . -1.1(16) ?
C8 C9 C10 C11 . . . . 179.9(10) ?
N1 C10 C11 N2 . . . . -4.0(12) ?
C9 C10 C11 N2 . . . . 175.0(9) ?
N1 C10 C11 C12 . . . . 177.5(9) ?
C9 C10 C11 C12 . . . . -3.5(14) ?
N2 C11 C12 C13 . . . . -1.7(15) ?
C10 C11 C12 C13 . . . . 176.7(10) ?
C11 C12 C13 C14 . . . . 0.2(19) ?
C12 C13 C14 C15 . . . . 0(2) ?
C13 C14 C15 N2 . . . . 0.5(18) ?
C7 C6 N1 C10 . . . . 0.7(15) ?
C7 C6 N1 Pt1 . . . . -177.7(8) ?
C9 C10 N1 C6 . . . . 0.8(13) ?
C11 C10 N1 C6 . . . . 179.8(8) ?
C9 C10 N1 Pt1 . . . . 179.3(7) ?
C11 C10 N1 Pt1 . . . . -1.7(10) ?
C14 C15 N2 C11 . . . . -2.0(15) ?
C14 C15 N2 Pt1 . . . . 174.0(8) ?
C12 C11 N2 C15 . . . . 2.6(13) ?
C10 C11 N2 C15 . . . . -176.0(8) ?
C12 C11 N2 Pt1 . . . . -173.8(7) ?
C10 C11 N2 Pt1 . . . . 7.6(9) ?
O2 C4 O1 Pt1 . . . . 3.0(15) ?
C5 C4 O1 Pt1 . . . . -177.2(7) ?
C15 N2 Pt1 C3 . . . . -92.8(8) ?
C11 N2 Pt1 C3 . . . . 83.5(7) ?
C15 N2 Pt1 C1 . . . . -3.8(9) ?
C11 N2 Pt1 C1 . . . . 172.4(6) ?
C15 N2 Pt1 N1 . . . . 177.3(8) ?
C11 N2 Pt1 N1 . . . . -6.4(6) ?
C15 N2 Pt1 O1 . . . . 89.3(8) ?
C11 N2 Pt1 O1 . . . . -94.5(6) ?
C6 N1 Pt1 C3 . . . . 93.0(9) ?
C10 N1 Pt1 C3 . . . . -85.4(7) ?
C6 N1 Pt1 C2 . . . . 3.8(9) ?
C10 N1 Pt1 C2 . . . . -174.6(6) ?
C6 N1 Pt1 N2 . . . . -177.4(8) ?
C10 N1 Pt1 N2 . . . . 4.2(6) ?
C6 N1 Pt1 O1 . . . . -83.4(8) ?
C10 N1 Pt1 O1 . . . . 98.2(6) ?
C4 O1 Pt1 C1 . . . . 53.9(8) ?
C4 O1 Pt1 C2 . . . . 138.9(9) ?
C4 O1 Pt1 N2 . . . . -46.2(8) ?
C4 O1 Pt1 N1 . . . . -122.8(8) ?
