#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:47:51 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179263 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/83/4318302.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_4318302
loop_
_publ_author_name
'Xianru Sun'
'Hyungphil Chun'
'Knut Hildenbrand'
'Eberhard Bothe'
'Thomas Weyhermüller'
'Frank Neese'
'Karl Wieghardt'
_publ_section_title
;
 o-Iminobenzosemiquinonato(1-) and o-Amidophenolato(2-) Complexes of
 Palladium(II) and Platinum(II): A Combined Experimental and Density
 Functional Theoretical Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4295
_journal_page_last               4303
_journal_paper_doi               10.1021/ic011297k
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C40 H50 N2 O2 Pt'
_chemical_formula_weight         785.91
_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
_cell_angle_alpha                108.510(10)
_cell_angle_beta                 92.940(10)
_cell_angle_gamma                94.000(10)
_cell_formula_units_Z            1
_cell_length_a                   5.7790(3)
_cell_length_b                   11.7080(5)
_cell_length_c                   13.6868(6)
_cell_measurement_reflns_used    4510
_cell_measurement_temperature    100(2)
_cell_volume                     873.37(9)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SAINT'
_computing_data_reduction        'Siemens SAINT'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Siemens SMART CCD-Detector'
_diffrn_measurement_method       'ω, 0.3 deg./frame'
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9672
_diffrn_reflns_theta_max         33.17
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    4.053
_exptl_absorpt_correction_T_max  0.5971
_exptl_absorpt_correction_T_min  0.3180
_exptl_absorpt_correction_type   'Gaussian, face indexed'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       'opaque block'
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.955
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.054
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         5747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_obs          0.0227
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0307P)²+0.0214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0540
_refine_ls_wR_factor_obs         0.0540
_reflns_number_observed          5744
_reflns_number_total             5747
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic011297k_5.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+0.0214P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+0.0214P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        873.37(7)
_cod_database_code               4318302
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pt1 Pt 0.0000 0.0000 0.0000 0.01050(3) Uani 1 d S .
O1 O 0.1543(3) -0.14824(13) -0.06436(11) 0.0132(3) Uani 1 d . .
N1 N -0.0523(3) -0.0111(2) -0.14446(13) 0.0119(3) Uani 1 d . .
C1 C 0.1551(3) -0.1787(2) -0.16559(15) 0.0115(3) Uani 1 d . .
C2 C 0.2710(3) -0.2782(2) -0.2254(2) 0.0123(3) Uani 1 d . .
C3 C 0.2667(4) -0.2959(2) -0.3298(2) 0.0142(3) Uani 1 d . .
H3 H 0.3413(4) -0.3621(2) -0.3713(2) 0.017 Uiso 1 calc R .
C4 C 0.1576(3) -0.2214(2) -0.38011(15) 0.0128(3) Uani 1 d . .
C5 C 0.0404(3) -0.1283(2) -0.3220(2) 0.0131(3) Uani 1 d . .
H5 H -0.0393(3) -0.0797(2) -0.3540(2) 0.016 Uiso 1 calc R .
C6 C 0.0396(3) -0.1056(2) -0.21423(15) 0.0120(3) Uani 1 d . .
C7 C -0.1867(3) 0.0707(2) -0.1762(2) 0.0131(3) Uani 1 d . .
C8 C -0.1107(4) 0.1936(2) -0.1398(2) 0.0161(4) Uani 1 d . .
H8 H 0.0350(4) 0.2205(2) -0.1009(2) 0.019 Uiso 1 calc R .
C9 C -0.2496(4) 0.2762(2) -0.1609(2) 0.0192(4) Uani 1 d . .
H9 H -0.1979(4) 0.3599(2) -0.1370(2) 0.023 Uiso 1 calc R .
C10 C -0.4633(4) 0.2371(2) -0.2166(2) 0.0189(4) Uani 1 d . .
H10 H -0.5596(4) 0.2942(2) -0.2293(2) 0.023 Uiso 1 calc R .
C11 C -0.5365(4) 0.1147(2) -0.2537(2) 0.0187(4) Uani 1 d . .
H11 H -0.6819(4) 0.0880(2) -0.2930(2) 0.022 Uiso 1 calc R .
C12 C -0.3978(4) 0.0303(2) -0.2339(2) 0.0162(4) Uani 1 d . .
H12 H -0.4476(4) -0.0536(2) -0.2596(2) 0.019 Uiso 1 calc R .
C13 C 0.3952(4) -0.3582(2) -0.1742(2) 0.0138(3) Uani 1 d . .
C14 C 0.2121(4) -0.4281(2) -0.1309(2) 0.0195(4) Uani 1 d . .
H14A H 0.2907(4) -0.4767(14) -0.0953(13) 0.029 Uiso 1 calc R .
H14B H 0.1061(21) -0.4812(14) -0.1879(2) 0.029 Uiso 1 calc R .
H14C H 0.1233(24) -0.3705(2) -0.0822(12) 0.029 Uiso 1 calc R .
C15 C 0.5733(4) -0.2816(2) -0.0865(2) 0.0192(4) Uani 1 d . .
H15A H 0.6553(24) -0.3348(2) -0.0568(10) 0.029 Uiso 1 calc R .
H15B H 0.4924(5) -0.2256(12) -0.0328(7) 0.029 Uiso 1 calc R .
H15C H 0.6856(20) -0.2355(14) -0.1140(3) 0.029 Uiso 1 calc R .
C16 C 0.5280(4) -0.4502(2) -0.2516(2) 0.0203(4) Uani 1 d . .
H16A H 0.6128(28) -0.4968(12) -0.2158(3) 0.031 Uiso 1 calc R .
H16B H 0.6385(25) -0.4075(2) -0.2829(11) 0.031 Uiso 1 calc R .
H16C H 0.4178(5) -0.5052(11) -0.3057(9) 0.031 Uiso 1 calc R .
C17 C 0.1923(4) -0.2458(2) -0.4953(2) 0.0151(4) Uani 1 d . .
C18 C 0.0852(4) -0.1530(2) -0.5370(2) 0.0192(4) Uani 1 d . .
H18A H 0.1131(29) -0.1711(10) -0.6102(4) 0.029 Uiso 1 calc R .
H18B H 0.1566(24) -0.0717(3) -0.4980(10) 0.029 Uiso 1 calc R .
H18C H -0.0827(7) -0.1566(12) -0.5296(14) 0.029 Uiso 1 calc R .
C19 C 0.0833(4) -0.3728(2) -0.5594(2) 0.0220(4) Uani 1 d . .
H19A H 0.1052(32) -0.3867(7) -0.6327(2) 0.033 Uiso 1 calc R .
H19B H -0.0834(8) -0.3793(6) -0.5497(13) 0.033 Uiso 1 calc R .
H19C H 0.1586(25) -0.4335(2) -0.5367(11) 0.033 Uiso 1 calc R .
C20 C 0.4543(4) -0.2361(2) -0.5086(2) 0.0230(5) Uani 1 d . .
H20A H 0.4792(4) -0.2526(19) -0.5819(3) 0.035 Uiso 1 calc R .
H20B H 0.5283(7) -0.2952(14) -0.4832(15) 0.035 Uiso 1 calc R .
H20C H 0.5227(8) -0.1544(6) -0.4691(14) 0.035 Uiso 1 calc R .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 N1 180.0 2 . ?
N1 Pt1 O1 99.28(6) 2 . ?
N1 Pt1 O1 80.72(6) . . ?
N1 Pt1 O1 80.71(6) 2 2 ?
N1 Pt1 O1 99.28(6) . 2 ?
O1 Pt1 O1 180.0 . 2 ?
C1 O1 Pt1 114.16(13) . . ?
C6 N1 C7 122.1(2) . . ?
C6 N1 Pt1 115.72(13) . . ?
C7 N1 Pt1 122.12(13) . . ?
O1 C1 C6 117.1(2) . . ?
O1 C1 C2 122.6(2) . . ?
C6 C1 C2 120.3(2) . . ?
C3 C2 C1 116.2(2) . . ?
C3 C2 C13 122.8(2) . . ?
C1 C2 C13 121.0(2) . . ?
C2 C3 C4 124.5(2) . . ?
C5 C4 C3 118.6(2) . . ?
C5 C4 C17 123.8(2) . . ?
C3 C4 C17 117.5(2) . . ?
C4 C5 C6 119.4(2) . . ?
N1 C6 C5 126.6(2) . . ?
N1 C6 C1 112.2(2) . . ?
C5 C6 C1 121.0(2) . . ?
C12 C7 C8 120.7(2) . . ?
C12 C7 N1 120.7(2) . . ?
C8 C7 N1 118.4(2) . . ?
C9 C8 C7 119.5(2) . . ?
C10 C9 C8 120.3(2) . . ?
C9 C10 C11 119.9(2) . . ?
C10 C11 C12 120.4(2) . . ?
C7 C12 C11 119.1(2) . . ?
C2 C13 C16 111.4(2) . . ?
C2 C13 C15 110.8(2) . . ?
C16 C13 C15 107.2(2) . . ?
C2 C13 C14 108.9(2) . . ?
C16 C13 C14 108.4(2) . . ?
C15 C13 C14 109.9(2) . . ?
C18 C17 C20 107.3(2) . . ?
C18 C17 C19 108.7(2) . . ?
C20 C17 C19 109.6(2) . . ?
C18 C17 C4 112.2(2) . . ?
C20 C17 C4 108.5(2) . . ?
C19 C17 C4 110.4(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 1.946(2) 2 ?
Pt1 N1 1.946(2) . ?
Pt1 O1 1.9771(14) . ?
Pt1 O1 1.9771(14) 2 ?
O1 C1 1.317(2) . ?
N1 C6 1.372(2) . ?
N1 C7 1.429(3) . ?
C1 C6 1.419(3) . ?
C1 C2 1.427(3) . ?
C2 C3 1.376(3) . ?
C2 C13 1.530(3) . ?
C3 C4 1.430(3) . ?
C4 C5 1.373(3) . ?
C4 C17 1.537(3) . ?
C5 C6 1.414(3) . ?
C7 C12 1.386(3) . ?
C7 C8 1.394(3) . ?
C8 C9 1.387(3) . ?
C9 C10 1.385(3) . ?
C10 C11 1.387(3) . ?
C11 C12 1.396(3) . ?
C13 C16 1.532(3) . ?
C13 C15 1.538(3) . ?
C13 C14 1.546(3) . ?
C17 C18 1.530(3) . ?
C17 C20 1.535(3) . ?
C17 C19 1.537(3) . ?
