#------------------------------------------------------------------------------
#$Date: 2019-11-25 02:48:42 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239983 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/06/4350675.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_4350675
loop_
_publ_author_name
'Tronnier, Alexander'
'Pöthig, Alexander'
'Metz, Stefan'
'Wagenblast, Gerhard'
'Münster, Ingo'
'Strassner, Thomas'
_publ_section_title
;
 Enlarging the π system of phosphorescent (C^C*) cyclometalated
 platinum(II) NHC complexes.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6346
_journal_page_last               6356
_journal_paper_doi               10.1021/ic500971z
_journal_volume                  53
_journal_year                    2014
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C20 H18 N2 O2 Pt'
_chemical_formula_sum            'C20 H18 N2 O2 Pt'
_chemical_formula_weight         513.45
_chemical_melting_point          471
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 96.59(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.566(4)
_cell_length_b                   7.8870(16)
_cell_length_c                   20.300(4)
_cell_measurement_reflns_used    891
_cell_measurement_temperature    198
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.02
_cell_volume                     3430.0(12)
_computing_cell_refinement       'Dirax/lsq (Duisenberg, 1992)'
_computing_data_collection       'Collect (Nonius BV, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 1997), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      198
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Bruker KappaCCD'
_diffrn_measurement_method       'phi- and omega-rotation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39889
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    8.197
_exptl_absorpt_correction_T_max  0.261
_exptl_absorpt_correction_T_min  0.106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS 2.10.(Sheldrick,Bruker AXS Inc.,2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.817
_refine_diff_density_min         -1.470
_refine_diff_density_rms         0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.251
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0208
_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)+(0.0438P)²+1.0606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0746
_reflns_number_gt                2997
_reflns_number_total             3511
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic500971z_si_002.cif
_cod_data_source_block           compound_9
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4350675
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
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
_atom_site_refinement_flags
Pt1 Pt Uani 0.72524(1) 0.04442(2) 0.07808(1) 1.000 0.0175(1) d .
O1 O Uani 0.79006(17) 0.0060(4) 0.01092(17) 1.000 0.0246(10) d .
O2 O Uani 0.65947(16) -0.0778(4) 0.01579(16) 1.000 0.0239(10) d .
N1 N Uani 0.74623(19) 0.2259(5) 0.19843(17) 1.000 0.0215(11) d .
N2 N Uani 0.83773(19) 0.2083(5) 0.16636(18) 1.000 0.0240(12) d .
C1 C Uani 0.7766(2) 0.1666(6) 0.1479(2) 1.000 0.0209(14) d .
C2 C Uani 0.7860(2) 0.3016(7) 0.2476(2) 1.000 0.0283(16) d .
C3 C Uani 0.8432(3) 0.2922(7) 0.2276(2) 1.000 0.0309(17) d .
C4 C Uani 0.6821(2) 0.1935(6) 0.1939(2) 1.000 0.0217(14) d .
C5 C Uani 0.6614(2) 0.0959(6) 0.1383(2) 1.000 0.0245(14) d .
C6 C Uani 0.5984(2) 0.0514(6) 0.1311(3) 1.000 0.0269(17) d .
C7 C Uani 0.5592(3) 0.1071(8) 0.1765(3) 1.000 0.0349(17) d .
C8 C Uani 0.5811(2) 0.2075(7) 0.2295(2) 1.000 0.0306(16) d .
C9 C Uani 0.6433(2) 0.2526(6) 0.2386(2) 1.000 0.0263(16) d .
C10 C Uani 0.8905(2) 0.1823(6) 0.1313(2) 1.000 0.0242(14) d .
C11 C Uani 0.8879(2) 0.2301(6) 0.0654(2) 1.000 0.0259(16) d .
C12 C Uani 0.9410(2) 0.2127(7) 0.0330(3) 1.000 0.0332(17) d .
C13 C Uani 0.9952(3) 0.1484(8) 0.0666(3) 1.000 0.0419(19) d .
C14 C Uani 0.9972(3) 0.1008(8) 0.1322(3) 1.000 0.043(2) d .
C15 C Uani 0.9450(2) 0.1167(7) 0.1646(3) 1.000 0.0330(17) d .
C16 C Uani 0.8299(3) -0.0464(6) -0.0903(3) 1.000 0.0309(17) d .
C17 C Uani 0.7765(3) -0.0449(5) -0.0485(2) 1.000 0.0233(16) d .
C18 C Uani 0.7181(2) -0.0998(7) -0.0768(2) 1.000 0.0260(14) d .
C19 C Uani 0.6651(2) -0.1212(6) -0.0446(2) 1.000 0.0242(14) d .
C20 C Uani 0.6080(3) -0.2034(8) -0.0795(3) 1.000 0.0371(17) d .
H2 H Uiso 0.77530 0.35060 0.28750 1.000 0.0340 c R
H3 H Uiso 0.88070 0.33490 0.25090 1.000 0.0370 c R
H6 H Uiso 0.58200 -0.01770 0.09490 1.000 0.0330 c R
H7 H Uiso 0.51650 0.07520 0.17070 1.000 0.0410 c R
H8 H Uiso 0.55360 0.24550 0.25970 1.000 0.0370 c R
H9 H Uiso 0.65910 0.32270 0.27480 1.000 0.0320 c R
H11 H Uiso 0.85040 0.27410 0.04270 1.000 0.0310 c R
H12 H Uiso 0.94000 0.24510 -0.01220 1.000 0.0400 c R
H13 H Uiso 1.03140 0.13680 0.04430 1.000 0.0500 c R
H14 H Uiso 1.03470 0.05700 0.15500 1.000 0.0510 c R
H15 H Uiso 0.94620 0.08280 0.20960 1.000 0.0400 c R
H16A H Uiso 0.85260 0.06120 -0.08480 1.000 0.0460 c R
H16B H Uiso 0.81360 -0.06130 -0.13700 1.000 0.0460 c R
H16C H Uiso 0.85820 -0.14010 -0.07620 1.000 0.0460 c R
H18 H Uiso 0.71410 -0.12530 -0.12280 1.000 0.0310 c R
H20A H Uiso 0.61020 -0.32620 -0.07230 1.000 0.0560 c R
H20B H Uiso 0.60540 -0.17940 -0.12710 1.000 0.0560 c R
H20C H Uiso 0.57080 -0.15830 -0.06190 1.000 0.0560 c 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_publ_flag
O1 Pt1 O2 89.81(14) yes
O1 Pt1 C1 100.35(16) yes
O1 Pt1 C5 175.83(16) yes
O2 Pt1 C1 169.84(16) yes
O2 Pt1 C5 89.79(16) yes
C1 Pt1 C5 80.07(18) yes
Pt1 O1 C17 124.6(4) yes
Pt1 O2 C19 125.5(3) yes
C1 N1 C2 112.5(4) yes
C1 N1 C4 116.4(4) yes
C2 N1 C4 131.0(4) yes
C1 N2 C3 109.7(4) yes
C1 N2 C10 128.9(4) yes
C3 N2 C10 121.4(4) yes
Pt1 C1 N1 115.8(3) yes
Pt1 C1 N2 140.0(3) yes
N1 C1 N2 104.0(4) yes
N1 C2 C3 105.9(4) yes
N2 C3 C2 107.9(5) yes
N1 C4 C5 112.1(4) yes
N1 C4 C9 124.3(4) yes
C5 C4 C9 123.7(4) no
Pt1 C5 C4 115.5(3) yes
Pt1 C5 C6 128.3(4) yes
C4 C5 C6 116.2(4) no
C5 C6 C7 120.7(5) no
C6 C7 C8 121.3(5) no
C7 C8 C9 119.6(5) no
C4 C9 C8 118.5(4) no
N2 C10 C11 119.8(4) yes
N2 C10 C15 119.4(4) yes
C11 C10 C15 120.7(4) no
C10 C11 C12 119.1(4) no
C11 C12 C13 119.9(5) no
C12 C13 C14 120.5(6) no
C13 C14 C15 120.1(6) no
C10 C15 C14 119.7(5) no
O1 C17 C16 115.4(5) yes
O1 C17 C18 126.0(5) yes
C16 C17 C18 118.6(4) no
C17 C18 C19 126.7(4) no
O2 C19 C18 125.9(4) yes
O2 C19 C20 113.7(4) yes
C18 C19 C20 120.4(4) no
N1 C2 H2 127.00 no
C3 C2 H2 127.00 no
N2 C3 H3 126.00 no
C2 C3 H3 126.00 no
C5 C6 H6 120.00 no
C7 C6 H6 120.00 no
C6 C7 H7 119.00 no
C8 C7 H7 119.00 no
C7 C8 H8 120.00 no
C9 C8 H8 120.00 no
C4 C9 H9 121.00 no
C8 C9 H9 121.00 no
C10 C11 H11 120.00 no
C12 C11 H11 121.00 no
C11 C12 H12 120.00 no
C13 C12 H12 120.00 no
C12 C13 H13 120.00 no
C14 C13 H13 120.00 no
C13 C14 H14 120.00 no
C15 C14 H14 120.00 no
C10 C15 H15 120.00 no
C14 C15 H15 120.00 no
C17 C16 H16A 109.00 no
C17 C16 H16B 109.00 no
C17 C16 H16C 109.00 no
H16A C16 H16B 109.00 no
H16A C16 H16C 109.00 no
H16B C16 H16C 110.00 no
C17 C18 H18 117.00 no
C19 C18 H18 117.00 no
C19 C20 H20A 110.00 no
C19 C20 H20B 110.00 no
C19 C20 H20C 109.00 no
H20A C20 H20B 110.00 no
H20A C20 H20C 109.00 no
H20B C20 H20C 109.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 O1 2.084(4) yes
Pt1 O2 2.032(3) yes
Pt1 C1 1.950(4) yes
Pt1 C5 1.985(4) yes
O1 C17 1.273(5) yes
O2 C19 1.292(5) yes
N1 C1 1.362(6) yes
N1 C2 1.376(6) yes
N1 C4 1.399(6) yes
N2 C1 1.369(6) yes
N2 C3 1.401(6) yes
N2 C10 1.425(6) yes
C2 C3 1.344(8) no
C4 C5 1.397(6) no
C4 C9 1.384(6) no
C5 C6 1.395(6) no
C6 C7 1.391(8) no
C7 C8 1.375(8) no
C8 C9 1.380(6) no
C10 C11 1.385(6) no
C10 C15 1.387(7) no
C11 C12 1.391(6) no
C12 C13 1.381(8) no
C13 C14 1.380(9) no
C14 C15 1.373(8) no
C16 C17 1.507(9) no
C17 C18 1.392(7) no
C18 C19 1.391(6) no
C19 C20 1.496(8) no
C2 H2 0.9500 no
C3 H3 0.9500 no
C6 H6 0.9500 no
C7 H7 0.9500 no
C8 H8 0.9500 no
C9 H9 0.9500 no
C11 H11 0.9500 no
C12 H12 0.9500 no
C13 H13 0.9500 no
C14 H14 0.9500 no
C15 H15 0.9500 no
C16 H16A 0.9800 no
C16 H16B 0.9800 no
C16 H16C 0.9800 no
C18 H18 0.9500 no
C20 H20A 0.9800 no
C20 H20B 0.9800 no
C20 H20C 0.9800 no
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_site_symmetry_A
_geom_hbond_publ_flag
C6 H6 O2 0.9500 2.4900 2.993(6) 113.00 . yes
C11 H11 O1 0.9500 2.5300 2.875(6) 102.00 . yes
C16 H16C O2 0.9800 2.5900 3.324(6) 132.00 7_645 yes
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_publ_flag
O2 Pt1 O1 C17 12.0(3) no
C1 Pt1 O1 C17 -167.9(3) no
O1 Pt1 O2 C19 -10.3(4) no
C5 Pt1 O2 C19 165.6(4) no
O1 Pt1 C1 N1 174.4(3) no
C5 Pt1 C1 N1 -1.4(3) no
O1 Pt1 C1 N2 -10.6(5) no
C5 Pt1 C1 N2 173.7(6) no
O2 Pt1 C5 C6 0.5(4) no
O2 Pt1 C5 C4 -177.4(4) no
C1 Pt1 C5 C4 3.2(4) no
C1 Pt1 C5 C6 -178.9(5) no
Pt1 O1 C17 C18 -7.0(6) no
Pt1 O1 C17 C16 173.9(3) no
Pt1 O2 C19 C20 -177.6(3) no
Pt1 O2 C19 C18 3.4(7) no
C2 N1 C1 Pt1 176.4(3) no
C2 N1 C1 N2 -0.4(5) no
C4 N1 C1 N2 -177.3(4) no
C4 N1 C1 Pt1 -0.5(5) no
C1 N1 C4 C9 -176.1(4) no
C2 N1 C4 C9 7.7(8) no
C4 N1 C2 C3 177.1(5) no
C2 N1 C4 C5 -173.1(5) no
C1 N1 C4 C5 3.1(6) no
C1 N1 C2 C3 0.7(6) no
C10 N2 C3 C2 178.4(4) no
C3 N2 C1 N1 -0.1(5) no
C10 N2 C1 N1 -177.7(4) no
C3 N2 C10 C11 -128.4(5) no
C3 N2 C1 Pt1 -175.5(4) no
C10 N2 C1 Pt1 6.8(8) no
C3 N2 C10 C15 48.6(7) no
C1 N2 C3 C2 0.5(6) no
C1 N2 C10 C11 49.1(7) no
C1 N2 C10 C15 -134.0(5) no
N1 C2 C3 N2 -0.7(6) no
N1 C4 C9 C8 -178.2(4) no
C5 C4 C9 C8 2.7(7) no
C9 C4 C5 Pt1 174.9(4) no
N1 C4 C5 Pt1 -4.3(5) no
N1 C4 C5 C6 177.5(4) no
C9 C4 C5 C6 -3.3(7) no
Pt1 C5 C6 C7 -176.1(4) no
C4 C5 C6 C7 1.8(7) no
C5 C6 C7 C8 0.2(9) no
C6 C7 C8 C9 -0.8(8) no
C7 C8 C9 C4 -0.5(7) no
C11 C10 C15 C14 0.8(8) no
C15 C10 C11 C12 -0.5(7) no
N2 C10 C15 C14 -176.1(5) no
N2 C10 C11 C12 176.4(4) no
C10 C11 C12 C13 0.1(8) no
C11 C12 C13 C14 0.1(9) no
C12 C13 C14 C15 0.2(9) no
C13 C14 C15 C10 -0.6(9) no
O1 C17 C18 C19 -5.1(8) no
C16 C17 C18 C19 174.0(5) no
C17 C18 C19 C20 -171.7(5) no
C17 C18 C19 O2 7.3(9) no
