#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/33/2213382.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_2213382
loop_
_publ_author_name
'Kukushkin, Nikolay V.'
'Ketrush, Petru M.'
'Haukka, Matti'
_publ_section_title
;
 (Benzoylformaldehyde
 oximato-κ²N,O)(benzoylformaldehyde
 oxime-κN)chloridoplatinum(II)
;
_journal_coeditor_code           HG2220
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1286
_journal_page_last               m1286
_journal_paper_doi               10.1107/S1600536807015747
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pt (C8 H6 N O2) Cl (C8 H7 N O2)]'
_chemical_formula_moiety         'C16 H13 Cl N2 O4 Pt'
_chemical_formula_sum            'C16 H13 Cl N2 O4 Pt'
_chemical_formula_weight         527.82
_chemical_name_systematic
;
(Benzoylformaldehyde oximato-κ²N,O)(benzoylformaldehyde
oxime-\kN)chloridoplatinum(II)
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.163(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1236(2)
_cell_length_b                   18.0103(6)
_cell_length_c                   12.5569(4)
_cell_measurement_reflns_used    16177
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.17
_cell_measurement_theta_min      2.26
_cell_volume                     1598.45(9)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2004)'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16177
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.968
_exptl_absorpt_correction_T_max  0.6361
_exptl_absorpt_correction_T_min  0.3519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Sheldrick, 2005)'
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    2.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.212
_refine_diff_density_min         -1.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0216
_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)+(0.0141P)²+1.3333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0407
_refine_ls_wR_factor_ref         0.0431
_reflns_number_gt                2439
_reflns_number_total             2855
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg2220.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213382
_cod_database_fobs_code          2213382
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
C C1 0.1876(5) 0.4606(2) -0.0671(3) 0.0183(9) Uani d . 1
H H1 0.1727 0.4803 -0.1379 0.022 Uiso calc R 1
C C2 0.2619(5) 0.5028(2) 0.0253(3) 0.0181(9) Uani d . 1
C C3 0.3210(5) 0.5805(2) 0.0197(3) 0.0175(9) Uani d . 1
C C4 0.3804(6) 0.6181(2) 0.1148(4) 0.0239(10) Uani d . 1
H H4 0.3826 0.5932 0.1816 0.029 Uiso calc R 1
C C5 0.4363(6) 0.6916(2) 0.1125(4) 0.0281(11) Uani d . 1
H H5 0.4765 0.7171 0.1775 0.034 Uiso calc R 1
C C6 0.4335(6) 0.7279(2) 0.0145(4) 0.0278(11) Uani d . 1
H H6 0.4711 0.7784 0.0129 0.033 Uiso calc R 1
C C7 0.3765(6) 0.6910(2) -0.0801(4) 0.0265(10) Uani d . 1
H H7 0.3759 0.7161 -0.1467 0.032 Uiso calc R 1
C C8 0.3200(5) 0.6175(2) -0.0786(4) 0.0220(10) Uani d . 1
H H8 0.2807 0.5922 -0.1439 0.026 Uiso calc R 1
C C9 0.0374(5) 0.2189(2) 0.1658(3) 0.0210(9) Uani d . 1
H H9 0.0588 0.2361 0.2378 0.025 Uiso calc R 1
C C10 -0.0491(6) 0.1426(2) 0.1463(3) 0.0201(9) Uani d . 1
C C11 0.0789(5) 0.0790(2) 0.1372(3) 0.0197(9) Uani d . 1
C C12 0.0063(6) 0.0068(2) 0.1389(3) 0.0212(10) Uani d . 1
H H12 -0.1236 -0.0008 0.1458 0.025 Uiso calc R 1
C C13 0.1232(6) -0.0531(2) 0.1304(3) 0.0247(10) Uani d . 1
H H13 0.0743 -0.1021 0.1322 0.030 Uiso calc R 1
C C14 0.3121(6) -0.0421(3) 0.1192(4) 0.0296(11) Uani d . 1
H H14 0.3919 -0.0837 0.1124 0.036 Uiso calc R 1
C C15 0.3855(6) 0.0293(3) 0.1179(4) 0.0325(11) Uani d . 1
H H15 0.5155 0.0364 0.1108 0.039 Uiso calc R 1
C C16 0.2703(6) 0.0897(3) 0.1270(3) 0.0264(10) Uani d . 1
H H16 0.3207 0.1385 0.1263 0.032 Uiso calc R 1
N N1 0.1419(4) 0.39174(18) -0.0447(3) 0.0193(8) Uani d . 1
N N2 0.0835(4) 0.26159(18) 0.0929(3) 0.0177(7) Uani d . 1
O O1 0.0805(4) 0.34699(16) -0.1200(2) 0.0263(7) Uani d . 1
O O2 0.2757(4) 0.47114(15) 0.1162(2) 0.0186(6) Uani d . 1
O O3 0.0550(5) 0.23008(18) -0.0082(3) 0.0316(8) Uani d . 1
H H03 0.061(8) 0.270(4) -0.056(5) 0.08(2) Uiso d . 1
O O4 -0.2187(4) 0.13761(15) 0.1456(2) 0.0251(7) Uani d . 1
Cl Cl1 0.26457(14) 0.34896(6) 0.28994(8) 0.0236(2) Uani d . 1
Pt Pt1 0.18476(2) 0.365032(8) 0.108499(12) 0.01658(6) 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'
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_publ_flag
N1 C1 C2 113.7(4) ?
N1 C1 H1 123.2 ?
C2 C1 H1 123.2 ?
O2 C2 C1 118.0(3) yes
O2 C2 C3 118.8(4) ?
C1 C2 C3 123.2(4) ?
C4 C3 C8 119.4(4) ?
C4 C3 C2 118.9(4) ?
C8 C3 C2 121.7(4) ?
C5 C4 C3 120.4(4) ?
C5 C4 H4 119.8 ?
C3 C4 H4 119.8 ?
C4 C5 C6 119.7(4) ?
C4 C5 H5 120.2 ?
C6 C5 H5 120.2 ?
C7 C6 C5 120.5(4) ?
C7 C6 H6 119.8 ?
C5 C6 H6 119.8 ?
C6 C7 C8 120.2(4) ?
C6 C7 H7 119.9 ?
C8 C7 H7 119.9 ?
C7 C8 C3 119.8(4) ?
C7 C8 H8 120.1 ?
C3 C8 H8 120.1 ?
N2 C9 C10 124.7(4) ?
N2 C9 H9 117.6 ?
C10 C9 H9 117.6 ?
O4 C10 C11 124.5(4) ?
O4 C10 C9 117.0(4) ?
C11 C10 C9 118.3(3) ?
C16 C11 C12 119.7(4) ?
C16 C11 C10 121.3(4) ?
C12 C11 C10 119.1(4) ?
C13 C12 C11 119.9(4) ?
C13 C12 H12 120.0 ?
C11 C12 H12 120.0 ?
C12 C13 C14 120.1(4) ?
C12 C13 H13 119.9 ?
C14 C13 H13 119.9 ?
C13 C14 C15 120.3(4) ?
C13 C14 H14 119.8 ?
C15 C14 H14 119.8 ?
C16 C15 C14 120.1(4) ?
C16 C15 H15 119.9 ?
C14 C15 H15 119.9 ?
C15 C16 C11 119.8(4) ?
C15 C16 H16 120.1 ?
C11 C16 H16 120.1 ?
O1 N1 C1 120.3(4) yes
O1 N1 Pt1 124.5(3) ?
C1 N1 Pt1 115.1(3) ?
C9 N2 O3 113.1(3) yes
C9 N2 Pt1 128.1(3) ?
O3 N2 Pt1 118.8(2) ?
C2 O2 Pt1 113.2(2) ?
N2 O3 H03 105(4) ?
N1 Pt1 N2 97.01(14) ?
N1 Pt1 O2 79.94(12) yes
N2 Pt1 O2 176.47(12) ?
N1 Pt1 Cl1 171.42(10) ?
N2 Pt1 Cl1 91.22(10) yes
O2 Pt1 Cl1 91.91(8) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 1.322(5) yes
C1 C2 1.432(6) ?
C1 H1 0.9500 ?
C2 O2 1.270(5) yes
C2 C3 1.465(5) ?
C3 C4 1.392(6) ?
C3 C8 1.402(6) ?
C4 C5 1.383(6) ?
C4 H4 0.9500 ?
C5 C6 1.391(6) ?
C5 H5 0.9500 ?
C6 C7 1.378(6) ?
C6 H6 0.9500 ?
C7 C8 1.384(6) ?
C7 H7 0.9500 ?
C8 H8 0.9500 ?
C9 N2 1.269(5) yes
C9 C10 1.514(6) ?
C9 H9 0.9500 ?
C10 O4 1.211(5) yes
C10 C11 1.477(6) ?
C11 C16 1.398(6) ?
C11 C12 1.401(6) ?
C12 C13 1.375(6) ?
C12 H12 0.9500 ?
C13 C14 1.384(6) ?
C13 H13 0.9500 ?
C14 C15 1.389(6) ?
C14 H14 0.9500 ?
C15 C16 1.377(6) ?
C15 H15 0.9500 ?
C16 H16 0.9500 ?
N1 O1 1.278(4) yes
N1 Pt1 1.970(3) yes
N2 O3 1.383(4) yes
N2 Pt1 1.999(3) yes
O2 Pt1 2.016(3) yes
O3 H03 0.94(7) ?
Cl1 Pt1 2.2967(10) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H03 O1 0.94(7) 1.62(7) 2.550(4) 170(6) yes
