#------------------------------------------------------------------------------
#$Date: 2019-11-26 17:21:00 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243711 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/96/4089629.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_4089629
loop_
_publ_author_name
'Tronnier, Alexander'
'Poethig, Alexander'
'Herdtweck, Eberhardt'
'Strassner, Thomas'
_publ_section_title
;
 C∧C* Cyclometalated Platinum(II) NHC Complexes with β-Ketoimine
 Ligands
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              898
_journal_paper_doi               10.1021/om401023f
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C10 H11 N O'
_chemical_formula_sum            'C10 H11 N O'
_chemical_formula_weight         161.20
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.8639(1)
_cell_length_b                   8.6409(1)
_cell_length_c                   19.7464(2)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    193(1)
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      2.06
_cell_volume                     1683.04(3)
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_molecular_graphics    'PLATON (Spek, 2010)'
_computing_publication_material  'PLATON (Spek, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      193(1)
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0077
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23890
_diffrn_reflns_theta_full        25.43
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.030
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0441P)²+0.4171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                1408
_reflns_number_total             1556
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om401023f_si_002.cif
_cod_data_source_block           Compound_14
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4089629
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z
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
O1 0.0270(4) 0.0421(5) 0.0383(4) -0.0136(4) 0.0017(3) 0.0023(3)
N1 0.0282(5) 0.0396(5) 0.0352(5) -0.0082(4) -0.0028(4) -0.0023(4)
C1 0.0276(5) 0.0250(5) 0.0266(5) 0.0008(4) 0.0004(4) 0.0011(4)
C2 0.0246(5) 0.0250(5) 0.0310(5) 0.0006(4) -0.0015(4) 0.0033(4)
C3 0.0265(5) 0.0306(5) 0.0345(6) -0.0022(4) 0.0017(4) 0.0023(4)
C4 0.0241(5) 0.0328(6) 0.0464(6) 0.0007(5) -0.0008(5) 0.0000(4)
C5 0.0304(6) 0.0317(6) 0.0433(6) -0.0021(5) -0.0113(5) 0.0002(5)
C6 0.0378(6) 0.0362(6) 0.0308(6) -0.0033(5) -0.0056(5) 0.0025(5)
C7 0.0292(5) 0.0327(6) 0.0299(5) -0.0001(4) -0.0001(4) 0.0003(4)
C8 0.0267(6) 0.0308(5) 0.0303(5) -0.0046(4) 0.0019(4) -0.0003(4)
C9 0.0277(5) 0.0255(5) 0.0289(5) 0.0037(4) 0.0016(4) -0.0021(4)
C10 0.0252(6) 0.0432(7) 0.0427(6) -0.0052(5) 0.0007(5) -0.0037(5)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
O1 O Uani 0.47008(7) 0.31529(9) 0.05493(4) 1.000 0.0358(3) .
N1 N Uani 0.20474(10) 0.26682(12) 0.02609(5) 1.000 0.0343(3) .
C1 C Uani 0.42725(10) 0.40286(11) 0.10112(5) 1.000 0.0264(3) .
C2 C Uani 0.52804(10) 0.49606(12) 0.14095(5) 1.000 0.0269(3) .
C3 C Uani 0.64930(11) 0.54119(12) 0.11044(6) 1.000 0.0305(3) .
C4 C Uani 0.73956(11) 0.63769(13) 0.14410(6) 1.000 0.0344(3) .
C5 C Uani 0.71070(11) 0.68895(13) 0.20892(6) 1.000 0.0351(3) .
C6 C Uani 0.59287(12) 0.64069(13) 0.24068(6) 1.000 0.0349(3) .
C7 C Uani 0.50193(11) 0.54516(12) 0.20712(5) 1.000 0.0306(3) .
C8 C Uani 0.28850(11) 0.42362(12) 0.11587(5) 1.000 0.0293(3) .
C9 C Uani 0.18404(10) 0.36142(12) 0.07757(5) 1.000 0.0274(3) .
C10 C Uani 0.03987(11) 0.40481(14) 0.09243(6) 1.000 0.0370(4) .
H1 H Uiso 0.2946(16) 0.2431(18) 0.0152(7) 1.000 0.054(4) .
H2 H Uiso 0.1352(15) 0.2306(16) 0.0003(7) 1.000 0.045(4) .
H31 H Uiso 0.6676(12) 0.5100(15) 0.0638(7) 1.000 0.039(3) .
H41 H Uiso 0.8234(13) 0.6707(15) 0.1219(7) 1.000 0.039(3) .
H51 H Uiso 0.7714(14) 0.7604(16) 0.2319(6) 1.000 0.041(3) .
H61 H Uiso 0.5742(14) 0.6729(16) 0.2862(7) 1.000 0.045(4) .
H71 H Uiso 0.4189(13) 0.5110(15) 0.2291(6) 1.000 0.036(3) .
H81 H Uiso 0.2631(13) 0.4936(15) 0.1521(6) 1.000 0.036(3) .
H101 H Uiso -0.02110 0.34140 0.06480 0.719(15) 0.0560 calc
H102 H Uiso 0.02590 0.51440 0.08180 0.719(15) 0.0560 calc
H103 H Uiso 0.02070 0.38690 0.14050 0.719(15) 0.0560 calc
H104 H Uiso 0.03810 0.48710 0.12660 0.281(15) 0.0560 calc
H105 H Uiso -0.00890 0.31410 0.10960 0.281(15) 0.0560 calc
H106 H Uiso -0.00370 0.44160 0.05080 0.281(15) 0.0560 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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
C9 N1 H1 117.4(9) no
C9 N1 H2 121.8(9) no
H1 N1 H2 120.7(13) no
C2 C1 C8 117.77(9) no
O1 C1 C2 118.68(9) yes
O1 C1 C8 123.50(9) yes
C1 C2 C7 122.03(9) no
C1 C2 C3 119.43(9) no
C3 C2 C7 118.48(10) no
C2 C3 C4 120.71(10) no
C3 C4 C5 120.18(10) no
C4 C5 C6 119.67(10) no
C5 C6 C7 120.36(11) no
C2 C7 C6 120.53(10) no
C1 C8 C9 123.99(9) no
N1 C9 C8 123.03(10) yes
N1 C9 C10 116.88(9) yes
C8 C9 C10 120.07(9) no
C2 C3 H31 119.3(7) no
C4 C3 H31 119.9(7) no
C3 C4 H41 120.2(8) no
C5 C4 H41 119.7(8) no
C4 C5 H51 120.5(7) no
C6 C5 H51 119.8(7) no
C5 C6 H61 119.9(8) no
C7 C6 H61 119.8(8) no
C2 C7 H71 118.7(7) no
C6 C7 H71 120.8(7) no
C1 C8 H81 118.8(8) no
C9 C8 H81 116.9(8) no
C9 C10 H101 109.00 no
C9 C10 H102 109.00 no
C9 C10 H103 109.00 no
C9 C10 H104 109.00 no
C9 C10 H105 109.00 no
C9 C10 H106 109.00 no
H101 C10 H102 110.00 no
H101 C10 H103 109.00 no
H102 C10 H103 109.00 no
H104 C10 H105 109.00 no
H104 C10 H106 110.00 no
H105 C10 H106 110.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 1.2582(12) yes
N1 C9 1.3203(14) yes
N1 H1 0.935(16) no
N1 H2 0.910(14) no
C1 C2 1.5019(14) no
C1 C8 1.4107(15) no
C2 C3 1.3949(15) no
C2 C7 1.3977(14) no
C3 C4 1.3892(16) no
C4 C5 1.3840(17) no
C5 C6 1.3849(16) no
C6 C7 1.3875(16) no
C8 C9 1.3866(14) no
C9 C10 1.4997(15) no
C3 H31 0.976(14) no
C4 H41 0.979(13) no
C5 H51 0.972(14) no
C6 H61 0.959(14) no
C7 H71 0.973(13) no
C8 H81 0.970(12) no
C10 H101 0.9800 no
C10 H102 0.9800 no
C10 H103 0.9800 no
C10 H104 0.9800 no
C10 H105 0.9800 no
C10 H106 0.9800 no
