#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/58/4085897.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_4085897
loop_
_publ_author_name
'Brendel, Matthias'
'Engelke, René'
'Desai, Vidya G.'
'Rominger, Frank'
'Hofmann, Peter'
_publ_section_title
;
 Synthesis and Reactivity of Platinum(II)cis-Dialkyl,cis-Alkyl Chloro,
 andcis-Alkyl Hydrido Bis-N-heterocyclic Carbene Chelate Complexes
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2870
_journal_paper_doi               10.1021/acs.organomet.5b00204
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C19 H34 N4 O Pt'
_chemical_formula_weight         529.59
_chemical_name_common            '2c in manuscript'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.351(2)
_cell_length_b                   16.151(3)
_cell_length_c                   11.594(2)
_cell_measurement_reflns_used    2257
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      2.16
_cell_volume                     2125.5(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6938
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    6.615
_exptl_absorpt_correction_T_max  0.6923
_exptl_absorpt_correction_T_min  0.2997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen,             Germany.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.252
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2678
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0334
_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)+(0.0614P)²+0.5134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                2263
_reflns_number_total             2678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00204_si_002.cif
_cod_data_source_block           mbl6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4085895--4085903.cif.
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4085897
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
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 0.20402(2) 0.7500 0.672171(19) 0.03567(12) Uani 1 2 d S
C1 C 0.1728(5) 0.6654(3) 0.7960(4) 0.0376(10) Uani 1 1 d .
N2 N 0.2232(4) 0.5939(3) 0.8298(3) 0.0437(11) Uani 1 1 d .
C3 C 0.1666(5) 0.5598(4) 0.9241(5) 0.0525(13) Uani 1 1 d .
H3 H 0.1854 0.5090 0.9612 0.063 Uiso 1 1 calc R
C4 C 0.0803(5) 0.6123(4) 0.9533(5) 0.0540(13) Uani 1 1 d .
H4 H 0.0268 0.6063 1.0157 0.065 Uiso 1 1 calc R
N5 N 0.0838(4) 0.6769(3) 0.8748(4) 0.0454(10) Uani 1 1 d .
C10 C 0.0096(6) 0.7500 0.8739(7) 0.0504(17) Uani 1 2 d S
H10A H -0.0406 0.7500 0.8041 0.060 Uiso 1 2 calc SR
H10B H -0.0423 0.7500 0.9425 0.060 Uiso 1 2 calc SR
C11 C 0.3314(5) 0.5594(3) 0.7789(5) 0.0488(12) Uani 1 1 d .
H11 H 0.3510 0.5925 0.7086 0.059 Uiso 1 1 calc R
C12 C 0.3126(7) 0.4703(4) 0.7425(7) 0.076(2) Uani 1 1 d .
H12A H 0.2468 0.4674 0.6879 0.114 Uiso 1 1 calc R
H12B H 0.2946 0.4366 0.8104 0.114 Uiso 1 1 calc R
H12C H 0.3843 0.4494 0.7054 0.114 Uiso 1 1 calc R
C13 C 0.4326(6) 0.5676(5) 0.8630(6) 0.075(2) Uani 1 1 d .
H13A H 0.4427 0.6259 0.8840 0.113 Uiso 1 1 calc R
H13B H 0.5050 0.5470 0.8270 0.113 Uiso 1 1 calc R
H13C H 0.4156 0.5351 0.9324 0.113 Uiso 1 1 calc R
C21 C 0.2228(5) 0.6607(4) 0.5414(5) 0.0456(12) Uani 1 1 d .
H21A H 0.2394 0.6883 0.4680 0.068 Uiso 1 1 calc R
H21B H 0.1497 0.6287 0.5346 0.068 Uiso 1 1 calc R
H21C H 0.2879 0.6234 0.5607 0.068 Uiso 1 1 calc R
O30 O 0.162(3) 0.2500 0.641(2) 0.379(13) Uani 1 2 d SDU
C31 C 0.167(3) 0.2500 0.758(3) 0.374(14) Uani 1 2 d SDU
H31A H 0.2089 0.2003 0.7856 0.449 Uiso 0.50 1 calc PR
H31B H 0.2089 0.2997 0.7856 0.449 Uiso 0.50 1 calc PR
C32 C 0.055(4) 0.2500 0.7978(14) 0.321(15) Uani 1 2 d SDU
H32A H 0.0417 0.2003 0.8460 0.385 Uiso 0.50 1 calc PR
H32B H 0.0417 0.2997 0.8460 0.385 Uiso 0.50 1 calc PR
C33 C -0.017(2) 0.2500 0.712(3) 0.352(15) Uani 1 2 d SDU
H33A H -0.0674 0.2997 0.7141 0.422 Uiso 0.50 1 calc PR
H33B H -0.0674 0.2003 0.7141 0.422 Uiso 0.50 1 calc PR
C34 C 0.050(3) 0.2500 0.6122(19) 0.385(14) Uani 1 2 d SDU
H34A H 0.0314 0.2003 0.5656 0.463 Uiso 0.50 1 calc PR
H34B H 0.0314 0.2997 0.5656 0.463 Uiso 0.50 1 calc PR
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
C1 Pt1 C1 85.5(3) 7_575 .
C1 Pt1 C21 175.7(2) 7_575 .
C1 Pt1 C21 93.8(2) . .
C1 Pt1 C21 93.8(2) 7_575 7_575
C1 Pt1 C21 175.7(2) . 7_575
C21 Pt1 C21 86.6(3) . 7_575
N2 C1 N5 103.5(4) . .
N2 C1 Pt1 135.6(4) . .
N5 C1 Pt1 120.8(4) . .
C1 N2 C3 112.0(5) . .
C1 N2 C11 124.2(4) . .
C3 N2 C11 123.7(5) . .
C4 C3 N2 106.7(5) . .
C4 C3 H3 126.6 . .
N2 C3 H3 126.6 . .
C3 C4 N5 106.9(5) . .
C3 C4 H4 126.6 . .
N5 C4 H4 126.6 . .
C1 N5 C4 110.9(4) . .
C1 N5 C10 122.1(5) . .
C4 N5 C10 127.0(5) . .
N5 C10 N5 109.0(6) 7_575 .
N5 C10 H10A 109.9 7_575 .
N5 C10 H10A 109.9 . .
N5 C10 H10B 109.9 7_575 .
N5 C10 H10B 109.9 . .
H10A C10 H10B 108.3 . .
N2 C11 C13 110.0(5) . .
N2 C11 C12 110.7(6) . .
C13 C11 C12 111.7(6) . .
N2 C11 H11 108.1 . .
C13 C11 H11 108.1 . .
C12 C11 H11 108.1 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
Pt1 C21 H21A 109.5 . .
Pt1 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
Pt1 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C34 O30 C31 106.6(10) . .
C32 C31 O30 108.2(11) . .
C32 C31 H31A 110.1 . .
O30 C31 H31A 110.1 . .
C32 C31 H31B 110.1 . .
O30 C31 H31B 110.1 . .
H31A C31 H31B 108.4 . .
C33 C32 C31 109.0(9) . .
C33 C32 H32A 109.9 . .
C31 C32 H32A 109.9 . .
C33 C32 H32B 109.9 . .
C31 C32 H32B 109.9 . .
H32A C32 H32B 108.3 . .
C32 C33 C34 107.7(9) . .
C32 C33 H33A 110.2 . .
C34 C33 H33A 110.2 . .
C32 C33 H33B 110.2 . .
C34 C33 H33B 110.2 . .
H33A C33 H33B 108.5 . .
O30 C34 C33 108.5(11) . .
O30 C34 H34A 110.0 . .
C33 C34 H34A 110.0 . .
O30 C34 H34B 110.0 . .
C33 C34 H34B 110.0 . .
H34A C34 H34B 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 2.013(5) 7_575
Pt1 C1 2.013(5) .
Pt1 C21 2.104(5) .
Pt1 C21 2.104(5) 7_575
C1 N2 1.348(7) .
C1 N5 1.374(7) .
N2 C3 1.383(7) .
N2 C11 1.472(7) .
C3 C4 1.338(8) .
C3 H3 0.9500 .
C4 N5 1.385(6) .
C4 H4 0.9500 .
N5 C10 1.450(6) .
C10 N5 1.450(6) 7_575
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C13 1.512(9) .
C11 C12 1.515(9) .
C11 H11 1.0000 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
O30 C34 1.321(18) .
O30 C31 1.354(17) .
C31 C32 1.346(17) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.289(18) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.376(16) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
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
_geom_torsion_site_symmetry_4
C1 Pt1 C1 N2 -136.5(5) 7_575 .
C21 Pt1 C1 N2 47.8(6) . .
C21 Pt1 C1 N2 143(2) 7_575 .
C1 Pt1 C1 N5 40.2(5) 7_575 .
C21 Pt1 C1 N5 -135.5(4) . .
C21 Pt1 C1 N5 -40(3) 7_575 .
N5 C1 N2 C3 1.7(6) . .
Pt1 C1 N2 C3 178.7(5) . .
N5 C1 N2 C11 -173.5(5) . .
Pt1 C1 N2 C11 3.6(9) . .
C1 N2 C3 C4 -1.9(7) . .
C11 N2 C3 C4 173.3(5) . .
N2 C3 C4 N5 1.1(7) . .
N2 C1 N5 C4 -1.0(6) . .
Pt1 C1 N5 C4 -178.5(4) . .
N2 C1 N5 C10 176.8(5) . .
Pt1 C1 N5 C10 -0.8(7) . .
C3 C4 N5 C1 -0.1(7) . .
C3 C4 N5 C10 -177.8(6) . .
C1 N5 C10 N5 -52.7(8) . 7_575
C4 N5 C10 N5 124.7(5) . 7_575
C1 N2 C11 C13 108.2(6) . .
C3 N2 C11 C13 -66.4(7) . .
C1 N2 C11 C12 -127.9(6) . .
C3 N2 C11 C12 57.5(8) . .
C34 O30 C31 C32 0.000(5) . .
O30 C31 C32 C33 0.000(4) . .
C31 C32 C33 C34 0.000(4) . .
C31 O30 C34 C33 0.000(5) . .
C32 C33 C34 O30 0.000(5) . .
