#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/31/8103158.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_8103158
loop_
_publ_author_name
'Kwang Ha'
_publ_section_title
;
 Crystal structure of bis(pentane-2,4-dionato-?2O,O')platinum(II),
 Pt(C5H7O2)2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              329
_journal_volume                  226
_journal_year                    2011
_chemical_formula_moiety         'C10 H14 O4 Pt'
_chemical_formula_sum            'C10 H14 O4 Pt'
_chemical_formula_weight         393.30
_chemical_name_systematic
; 
Bis(pentane-2,4-dionato-κ²O,O')platinum(II)
;
_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                81.001(2)
_cell_angle_beta                 70.010(2)
_cell_angle_gamma                66.231(2)
_cell_formula_units_Z            1
_cell_length_a                   5.7236(7)
_cell_length_b                   7.0751(9)
_cell_length_c                   7.9418(10)
_cell_measurement_reflns_used    1704
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.73
_cell_volume                     276.53(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1691
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.676
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             184
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.793
_refine_diff_density_min         -1.707
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0341P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                1035
_reflns_number_total             1036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3425.cff
_cod_data_source_block           pt(acac)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8103158
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
Pt1 Pt 0.0000 0.0000 0.0000 0.02344(16) Uani 1 2 d S
O1 O 0.1802(10) 0.1735(8) -0.1687(6) 0.0265(10) Uani 1 1 d .
O2 O 0.0577(10) 0.0591(8) 0.2152(6) 0.0271(11) Uani 1 1 d .
C1 C 0.4247(17) 0.3902(14) -0.2652(11) 0.0366(18) Uani 1 1 d .
H1A H 0.4226 0.3589 -0.3804 0.055 Uiso 1 1 calc R
H1B H 0.6108 0.3484 -0.2667 0.055 Uiso 1 1 calc R
H1C H 0.3305 0.5389 -0.2448 0.055 Uiso 1 1 calc R
C2 C 0.2871(14) 0.2745(12) -0.1174(10) 0.0269(15) Uani 1 1 d .
C3 C 0.2913(14) 0.2778(12) 0.0561(10) 0.0273(15) Uani 1 1 d .
H3 H 0.3793 0.3589 0.0726 0.033 Uiso 1 1 calc R
C4 C 0.1835(13) 0.1778(13) 0.2068(10) 0.0285(16) Uani 1 1 d .
C5 C 0.2145(16) 0.1994(14) 0.3828(10) 0.0343(18) Uani 1 1 d .
H5A H 0.0773 0.1656 0.4815 0.051 Uiso 1 1 calc R
H5B H 0.1934 0.3418 0.3940 0.051 Uiso 1 1 calc R
H5C H 0.3931 0.1049 0.3875 0.051 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt1 0.0293(2) 0.0292(3) 0.0190(2) 0.00232(15) -0.00941(14) -0.01757(17)
O1 0.040(3) 0.025(3) 0.023(2) 0.000(2) -0.012(2) -0.019(2)
O2 0.036(2) 0.032(3) 0.023(2) 0.006(2) -0.0127(19) -0.021(2)
C1 0.045(4) 0.045(5) 0.028(4) 0.007(3) -0.011(3) -0.029(4)
C2 0.030(3) 0.024(4) 0.033(4) 0.003(3) -0.013(3) -0.015(3)
C3 0.035(3) 0.027(4) 0.031(4) -0.002(3) -0.014(3) -0.018(3)
C4 0.028(3) 0.034(5) 0.027(4) -0.007(3) -0.010(3) -0.013(3)
C5 0.044(4) 0.046(5) 0.027(4) -0.003(3) -0.013(3) -0.028(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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Pt1 O1 180.0(4) . 2
O1 Pt1 O2 84.0(2) . 2
O1 Pt1 O2 96.0(2) 2 2
O1 Pt1 O2 96.0(2) . .
O1 Pt1 O2 84.0(2) 2 .
O2 Pt1 O2 180.0(3) 2 .
C2 O1 Pt1 122.0(5) . .
C4 O2 Pt1 121.6(5) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C2 C3 125.9(7) . .
O1 C2 C1 114.5(6) . .
C3 C2 C1 119.6(7) . .
C4 C3 C2 127.9(7) . .
C4 C3 H3 116.0 . .
C2 C3 H3 116.0 . .
O2 C4 C3 126.6(6) . .
O2 C4 C5 114.0(7) . .
C3 C4 C5 119.4(7) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 O1 1.981(5) .
Pt1 O1 1.981(5) 2
Pt1 O2 1.982(5) 2
Pt1 O2 1.982(5) .
O1 C2 1.291(9) .
O2 C4 1.290(9) .
C1 C2 1.502(11) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.390(11) .
C3 C4 1.377(11) .
C3 H3 0.9500 .
C4 C5 1.506(10) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
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
O1 Pt1 O1 C2 15(100) 2
O2 Pt1 O1 C2 -179.3(6) 2
O2 Pt1 O1 C2 0.7(6) .
O1 Pt1 O2 C4 -0.7(6) .
O1 Pt1 O2 C4 179.3(6) 2
O2 Pt1 O2 C4 67(100) 2
Pt1 O1 C2 C3 -0.3(11) .
Pt1 O1 C2 C1 177.5(5) .
O1 C2 C3 C4 -0.5(13) .
C1 C2 C3 C4 -178.2(8) .
Pt1 O2 C4 C3 0.2(11) .
Pt1 O2 C4 C5 -178.3(5) .
C2 C3 C4 O2 0.5(13) .
C2 C3 C4 C5 179.0(8) .
