#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/86/4068609.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_4068609
loop_
_publ_author_name
'Hu, Jian Jin'
'Li, Fuwei'
'Hor, T. S. Andy'
_publ_section_title
;
 Novel Pt(II) Mono- and Biscarbene Complexes: Synthesis, Structural
 Characterization and Application in Hydrosilylation Catalysis
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1212
_journal_paper_doi               10.1021/om800978j
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C23 H23 I2 N5 Pt'
_chemical_formula_weight         818.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.553(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.406(2)
_cell_length_b                   8.8110(6)
_cell_length_c                   22.1674(16)
_cell_measurement_reflns_used    4602
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.44
_cell_volume                     5005.5(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17033
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    8.093
_exptl_absorpt_correction_T_max  0.5637
_exptl_absorpt_correction_T_min  0.1587
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    2.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.602
_refine_diff_density_min         -1.784
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5744
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0586
_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)+(0.0557P)²+65.3454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                5067
_reflns_number_total             5744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800978j_si_001.cif
_cod_data_source_block           compound_6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'contr' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4068609
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.318418(14) 0.37166(4) 0.463797(17) 0.02310(11) Uani 1 1 d . . .
I1 I 0.33210(3) 0.59437(7) 0.55118(3) 0.03658(18) Uani 1 1 d . . .
I2 I 0.24142(3) 0.51948(7) 0.36734(3) 0.03582(18) Uani 1 1 d . . .
N1 N 0.4180(3) 0.2555(10) 0.5798(4) 0.0360(19) Uani 1 1 d . . .
N2 N 0.3542(3) 0.0999(8) 0.5446(4) 0.0316(18) Uani 1 1 d . . .
N3 N 0.2973(3) 0.0519(9) 0.4321(4) 0.0336(19) Uani 1 1 d . . .
N4 N 0.2999(4) 0.1561(10) 0.3460(4) 0.040(2) Uani 1 1 d . B .
C1 C 0.3687(4) 0.2408(11) 0.5348(4) 0.029(2) Uani 1 1 d . . .
C2 C 0.4346(5) 0.1215(13) 0.6177(6) 0.046(3) Uani 1 1 d . . .
H2 H 0.4679 0.1026 0.6521 0.055 Uiso 1 1 calc R . .
C3 C 0.3942(4) 0.0267(13) 0.5959(6) 0.043(3) Uani 1 1 d . . .
H3 H 0.3932 -0.0711 0.6123 0.052 Uiso 1 1 calc R . .
C4 C 0.3040(4) 0.0395(11) 0.4995(5) 0.034(2) Uani 1 1 d . . .
H4A H 0.3016 -0.0673 0.5103 0.041 Uiso 1 1 calc R . .
H4B H 0.2763 0.0957 0.5049 0.041 Uiso 1 1 calc R . .
C5 C 0.3041(4) 0.1873(10) 0.4078(5) 0.029(2) Uani 1 1 d . . .
C6 C 0.2873(5) -0.0585(12) 0.3850(6) 0.044(3) Uani 1 1 d . . .
H6 H 0.2801 -0.1608 0.3897 0.053 Uiso 1 1 calc R . .
C7 C 0.2894(5) 0.0007(13) 0.3329(6) 0.051(3) Uani 1 1 d . . .
H7 H 0.2847 -0.0506 0.2935 0.061 Uiso 1 1 calc R . .
C8 C 0.4521(5) 0.3849(13) 0.5853(6) 0.046(3) Uani 1 1 d . . .
H8A H 0.4652 0.4274 0.6305 0.056 Uiso 1 1 calc R . .
H8B H 0.4318 0.4639 0.5537 0.056 Uiso 1 1 calc R . .
C9 C 0.4972(5) 0.3416(16) 0.5714(7) 0.053(3) Uani 1 1 d . . .
C10 C 0.5420(7) 0.430(3) 0.5979(9) 0.091(6) Uani 1 1 d . . .
H10 H 0.5435 0.5125 0.6254 0.110 Uiso 1 1 calc R . .
C11 C 0.5847(8) 0.399(4) 0.5849(13) 0.128(10) Uani 1 1 d . . .
H11 H 0.6144 0.4610 0.6029 0.154 Uiso 1 1 calc R . .
C12 C 0.5833(8) 0.285(3) 0.5484(13) 0.105(7) Uani 1 1 d U . .
H12 H 0.6131 0.2634 0.5415 0.126 Uiso 1 1 calc R . .
C13 C 0.5411(10) 0.196(3) 0.5193(14) 0.131(8) Uani 1 1 d U . .
H13 H 0.5409 0.1135 0.4925 0.157 Uiso 1 1 calc R . .
C14 C 0.4971(8) 0.231(2) 0.5306(11) 0.095(6) Uani 1 1 d U . .
H14 H 0.4665 0.1744 0.5083 0.114 Uiso 1 1 calc R . .
C15 C 0.3115(5) 0.2614(13) 0.3026(5) 0.039(2) Uani 1 1 d . . .
H15A H 0.3133 0.3651 0.3195 0.047 Uiso 1 1 calc R A 1
H15B H 0.2831 0.2576 0.2574 0.047 Uiso 1 1 calc R A 1
C16 C 0.3612(3) 0.2245(12) 0.2996(4) 0.046(3) Uani 0.52(3) 1 d PGU B 1
C17 C 0.3721(3) 0.2947(12) 0.2510(4) 0.059(19) Uani 0.52(3) 1 d PGU B 1
H17 H 0.3487 0.3661 0.2220 0.071 Uiso 0.52(3) 1 calc PR B 1
C18 C 0.4177(4) 0.2593(15) 0.2453(5) 0.06(2) Uani 0.52(3) 1 d PGU B 1
H18 H 0.4251 0.3068 0.2124 0.070 Uiso 0.52(3) 1 calc PR B 1
C19 C 0.4524(6) 0.154(2) 0.2883(8) 0.061(8) Uani 0.52(3) 1 d PGU B 1
H19 H 0.4832 0.1297 0.2844 0.073 Uiso 0.52(3) 1 calc PR B 1
C20 C 0.4414(7) 0.083(3) 0.3369(10) 0.065(9) Uani 0.52(3) 1 d PGU B 1
H20 H 0.4648 0.0120 0.3659 0.078 Uiso 0.52(3) 1 calc PR B 1
C21 C 0.3958(6) 0.1188(19) 0.3426(8) 0.049(7) Uani 0.52(3) 1 d PGU B 1
H21 H 0.3884 0.0714 0.3755 0.059 Uiso 0.52(3) 1 calc PR B 1
C16A C 0.3635(3) 0.2266(12) 0.3021(4) 0.046(3) Uani 0.48(3) 1 d PGU B 2
C17A C 0.3720(3) 0.2832(13) 0.2489(4) 0.037(14) Uani 0.48(3) 1 d PGU B 2
H17A H 0.3446 0.3324 0.2135 0.045 Uiso 0.48(3) 1 calc PR B 2
C18A C 0.4196(4) 0.2686(16) 0.2472(5) 0.07(3) Uani 0.48(3) 1 d PGU B 2
H18A H 0.4230 0.2899 0.2078 0.078 Uiso 0.48(3) 1 calc PR B 2
C19A C 0.4622(3) 0.222(3) 0.3040(7) 0.067(9) Uani 0.48(3) 1 d PGU B 2
H19A H 0.4954 0.2225 0.3042 0.081 Uiso 0.48(3) 1 calc PR B 2
C20A C 0.4575(4) 0.176(3) 0.3598(7) 0.097(14) Uani 0.48(3) 1 d PGU B 2
H20A H 0.4862 0.1364 0.3967 0.116 Uiso 0.48(3) 1 calc PR B 2
C21A C 0.4063(4) 0.190(2) 0.3607(4) 0.067(10) Uani 0.48(3) 1 d PGU B 2
H21A H 0.4027 0.1750 0.4005 0.081 Uiso 0.48(3) 1 calc PR B 2
C2S C 0.3786(17) 0.275(7) 0.713(2) 0.099(14) Uani 0.50 1 d PDU C 1
H2S1 H 0.3909 0.1709 0.7235 0.148 Uiso 0.50 1 calc PR C 1
H2S2 H 0.4081 0.3434 0.7299 0.148 Uiso 0.50 1 calc PR C 1
H2S3 H 0.3600 0.2860 0.6647 0.148 Uiso 0.50 1 calc PR C 1
C1S C 0.3431(12) 0.310(4) 0.7440(16) 0.072(9) Uani 0.50 1 d PDU C 1
N1S N 0.3187(11) 0.334(3) 0.7698(14) 0.081(8) Uani 0.50 1 d PDU C 1
N1Y N 0.4676(15) 0.336(4) 0.7465(16) 0.100(10) Uani 0.50 1 d PDU . 2
C1Y C 0.4288(16) 0.305(5) 0.742(2) 0.097(12) Uani 0.50 1 d PDU D 2
C2Y C 0.377(2) 0.268(10) 0.740(4) 0.16(3) Uani 0.50 1 d PDU D 2
H2YA H 0.3666 0.1656 0.7228 0.240 Uiso 0.50 1 calc PR D 2
H2YB H 0.3507 0.3391 0.7112 0.240 Uiso 0.50 1 calc PR D 2
H2YC H 0.3786 0.2736 0.7849 0.240 Uiso 0.50 1 calc PR D 2
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'
I I -0.4742 1.8119 '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_3
C1 Pt1 C5 84.4(4) .
C1 Pt1 I2 172.2(3) .
C5 Pt1 I2 91.3(3) .
C1 Pt1 I1 91.2(3) .
C5 Pt1 I1 170.8(3) .
I2 Pt1 I1 92.03(2) .
C1 N1 C2 109.8(9) .
C1 N1 C8 125.6(9) .
C2 N1 C8 124.3(9) .
C1 N2 C3 111.3(9) .
C1 N2 C4 120.3(8) .
C3 N2 C4 128.1(9) .
C5 N3 C6 110.0(9) .
C5 N3 C4 120.4(8) .
C6 N3 C4 129.5(9) .
C5 N4 C7 109.0(9) .
C5 N4 C15 126.0(9) .
C7 N4 C15 124.5(9) .
N1 C1 N2 105.3(8) .
N1 C1 Pt1 134.9(7) .
N2 C1 Pt1 119.9(7) .
C3 C2 N1 107.2(10) .
C2 C3 N2 106.4(10) .
N3 C4 N2 110.0(8) .
N4 C5 N3 105.0(8) .
N4 C5 Pt1 135.1(7) .
N3 C5 Pt1 119.9(7) .
C7 C6 N3 108.8(9) .
C6 C7 N4 107.2(10) .
N1 C8 C9 112.3(10) .
C14 C9 C10 115.6(17) .
C14 C9 C8 125.3(14) .
C10 C9 C8 118.8(15) .
C9 C10 C11 122(2) .
C12 C11 C10 120(2) .
C11 C12 C13 123(2) .
C12 C13 C14 118(3) .
C9 C14 C13 123(2) .
N4 C15 C16 112.2(9) .
N4 C15 C16A 111.8(9) .
C16 C15 C16A 2.2 .
C17 C16 C21 120.0 .
C17 C16 C15 118.3(7) .
C21 C16 C15 121.6(7) .
C18 C17 C16 120.0 .
C17 C18 C19 120.0 .
C20 C19 C18 120.0 .
C21 C20 C19 120.0 .
C20 C21 C16 120.0 .
C21A C16A C17A 118.3 .
C21A C16A C15 120.5(7) .
C17A C16A C15 117.3(6) .
C18A C17A C16A 121.4 .
C17A C18A C19A 119.3 .
C20A C19A C18A 121.7 .
C19A C20A C21A 118.2 .
C16A C21A C20A 118.9 .
N1S C1S C2S 177(4) .
C1Y N1Y N1Y 166(3) 2_656
N1Y C1Y C2Y 177(6) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 1.977(9) .
Pt1 C5 1.977(9) .
Pt1 I2 2.6491(7) .
Pt1 I1 2.6654(7) .
N1 C1 1.330(12) .
N1 C2 1.407(14) .
N1 C8 1.467(14) .
N2 C1 1.354(12) .
N2 C3 1.372(13) .
N2 C4 1.445(13) .
N3 C5 1.357(12) .
N3 C6 1.364(13) .
N3 C4 1.428(13) .
N4 C5 1.351(13) .
N4 C7 1.405(14) .
N4 C15 1.472(14) .
C2 C3 1.330(17) .
C6 C7 1.293(17) .
C8 C9 1.492(18) .
C9 C14 1.33(2) .
C9 C10 1.39(2) .
C10 C11 1.39(3) .
C11 C12 1.28(3) .
C12 C13 1.34(3) .
C13 C14 1.41(3) .
C15 C16 1.477(13) .
C15 C16A 1.513(13) .
C16 C17 1.3900 .
C16 C21 1.3900 .
C17 C18 1.3900 .
C18 C19 1.3900 .
C19 C20 1.3900 .
C20 C21 1.3900 .
C16A C21A 1.3798 .
C16A C17A 1.3941 .
C17A C18A 1.3754 .
C18A C19A 1.3791 .
C19A C20A 1.3618 .
C20A C21A 1.4679 .
C2S C1S 1.480(19) .
C1S N1S 1.094(18) .
N1Y C1Y 1.099(19) .
N1Y N1Y 1.78(8) 2_656
C1Y C2Y 1.50(2) .
