#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/86/4068610.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_4068610
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            'C42 H38 Br6 N4 Pt'
_chemical_formula_weight         1273.31
_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-97
_cell_angle_alpha                63.442(2)
_cell_angle_beta                 84.174(2)
_cell_angle_gamma                71.003(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5907(9)
_cell_length_b                   11.9725(13)
_cell_length_c                   12.6266(13)
_cell_measurement_reflns_used    1258
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.51
_cell_volume                     1096.9(2)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0881
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7505
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    8.696
_exptl_absorpt_correction_T_max  0.8453
_exptl_absorpt_correction_T_min  0.4767
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    empirical
_exptl_crystal_description       Block
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.991
_refine_diff_density_min         -1.767
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0598
_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)+(0.0510P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                3709
_reflns_number_total             4965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800978j_si_001.cif
_cod_data_source_block           compound_7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               4068610
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N1 N 0.6222(8) 0.3513(7) 0.3673(6) 0.0413(17) Uani 1 1 d .
N2 N 0.4300(8) 0.5215(6) 0.2450(5) 0.0353(15) Uani 1 1 d .
C1 C 0.5792(10) 0.4382(8) 0.2530(8) 0.0379(19) Uani 1 1 d .
H1 H 0.6446 0.4394 0.1894 0.046 Uiso 1 1 calc R
C2 C 0.4906(10) 0.3821(8) 0.4353(7) 0.0352(18) Uani 1 1 d .
C3 C 0.4720(11) 0.3238(9) 0.5565(7) 0.044(2) Uani 1 1 d .
H3 H 0.5526 0.2502 0.6085 0.053 Uiso 1 1 calc R
C4 C 0.3269(11) 0.3817(10) 0.5945(8) 0.051(2) Uani 1 1 d .
H4 H 0.3102 0.3471 0.6753 0.061 Uiso 1 1 calc R
C5 C 0.2045(11) 0.4891(10) 0.5182(9) 0.052(2) Uani 1 1 d .
H5 H 0.1081 0.5246 0.5486 0.062 Uiso 1 1 calc R
C6 C 0.2232(10) 0.5453(9) 0.3962(8) 0.043(2) Uani 1 1 d .
H6 H 0.1407 0.6167 0.3440 0.052 Uiso 1 1 calc R
C7 C 0.3698(10) 0.4901(8) 0.3565(7) 0.0371(19) Uani 1 1 d .
C8 C 0.7764(10) 0.2435(8) 0.4107(8) 0.045(2) Uani 1 1 d .
H8A H 0.8208 0.2437 0.4783 0.054 Uiso 1 1 calc R
H8B H 0.8550 0.2586 0.3491 0.054 Uiso 1 1 calc R
C9 C 0.7592(10) 0.1109(8) 0.4468(7) 0.039(2) Uani 1 1 d .
C10 C 0.8006(11) 0.0141(10) 0.5631(9) 0.057(3) Uani 1 1 d .
H10 H 0.8369 0.0328 0.6184 0.069 Uiso 1 1 calc R
C11 C 0.7880(13) -0.1105(11) 0.5973(10) 0.069(3) Uani 1 1 d .
H11 H 0.8120 -0.1740 0.6756 0.083 Uiso 1 1 calc R
C12 C 0.7404(15) -0.1382(11) 0.5149(12) 0.078(4) Uani 1 1 d .
H12 H 0.7387 -0.2228 0.5358 0.094 Uiso 1 1 calc R
C13 C 0.6942(17) -0.0418(14) 0.4003(13) 0.098(4) Uani 1 1 d .
H13 H 0.6553 -0.0599 0.3455 0.117 Uiso 1 1 calc R
C14 C 0.7062(14) 0.0812(11) 0.3677(10) 0.068(3) Uani 1 1 d .
H14 H 0.6774 0.1453 0.2899 0.082 Uiso 1 1 calc R
C15 C 0.3445(10) 0.6307(8) 0.1341(7) 0.040(2) Uani 1 1 d .
H15A H 0.2371 0.6242 0.1262 0.049 Uiso 1 1 calc R
H15B H 0.4072 0.6242 0.0676 0.049 Uiso 1 1 calc R
C16 C 0.3233(11) 0.7626(9) 0.1310(7) 0.042(2) Uani 1 1 d .
C17 C 0.1684(14) 0.8446(11) 0.1296(10) 0.070(3) Uani 1 1 d .
H17 H 0.0766 0.8204 0.1279 0.084 Uiso 1 1 calc R
C18 C 0.1484(17) 0.9628(12) 0.1306(12) 0.087(4) Uani 1 1 d .
H18 H 0.0431 1.0185 0.1296 0.104 Uiso 1 1 calc R
C19 C 0.284(2) 0.9985(11) 0.1332(10) 0.082(4) Uani 1 1 d .
H19 H 0.2702 1.0770 0.1367 0.099 Uiso 1 1 calc R
C20 C 0.4379(16) 0.9189(11) 0.1308(9) 0.067(3) Uani 1 1 d .
H20 H 0.5296 0.9438 0.1312 0.081 Uiso 1 1 calc R
C21 C 0.4579(13) 0.8004(9) 0.1275(8) 0.053(2) Uani 1 1 d .
H21 H 0.5625 0.7473 0.1231 0.063 Uiso 1 1 calc R
Pt1 Pt 1.0000 0.5000 0.0000 0.02872(14) Uani 1 2 d S
Br1 Br 0.94400(11) 0.53861(10) 0.17870(8) 0.0472(2) Uani 1 1 d .
Br2 Br 0.92206(11) 0.29761(8) 0.10370(7) 0.0430(2) Uani 1 1 d .
Br3 Br 1.28941(10) 0.37211(9) 0.07501(8) 0.0459(2) Uani 1 1 d .
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'
Br Br -0.2901 2.4595 '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 N1 C2 107.6(7) . .
C1 N1 C8 125.7(7) . .
C2 N1 C8 126.7(7) . .
C1 N2 C7 109.2(7) . .
C1 N2 C15 124.8(7) . .
C7 N2 C15 125.9(7) . .
N2 C1 N1 109.8(7) . .
C3 C2 C7 122.8(8) . .
C3 C2 N1 130.8(8) . .
C7 C2 N1 106.5(7) . .
C4 C3 C2 115.5(9) . .
C3 C4 C5 123.0(8) . .
C4 C5 C6 120.9(8) . .
C7 C6 C5 116.9(9) . .
N2 C7 C6 132.3(8) . .
N2 C7 C2 106.9(7) . .
C6 C7 C2 120.8(8) . .
N1 C8 C9 113.8(7) . .
C14 C9 C10 118.6(9) . .
C14 C9 C8 121.3(8) . .
C10 C9 C8 120.1(9) . .
C9 C10 C11 120.7(10) . .
C12 C11 C10 119.2(10) . .
C11 C12 C13 120.6(11) . .
C14 C13 C12 119.6(12) . .
C9 C14 C13 121.3(11) . .
N2 C15 C16 111.6(7) . .
C21 C16 C17 120.2(9) . .
C21 C16 C15 120.0(8) . .
C17 C16 C15 119.8(9) . .
C16 C17 C18 120.1(11) . .
C19 C18 C17 119.9(12) . .
C20 C19 C18 120.1(11) . .
C19 C20 C21 119.9(11) . .
C16 C21 C20 119.6(10) . .
Br2 Pt1 Br2 180.0 . 2_765
Br2 Pt1 Br1 90.41(3) . 2_765
Br2 Pt1 Br1 89.59(3) 2_765 2_765
Br2 Pt1 Br1 89.59(3) . .
Br2 Pt1 Br1 90.41(3) 2_765 .
Br1 Pt1 Br1 179.999(1) 2_765 .
Br2 Pt1 Br3 89.98(3) . .
Br2 Pt1 Br3 90.02(3) 2_765 .
Br1 Pt1 Br3 90.20(3) 2_765 .
Br1 Pt1 Br3 89.80(3) . .
Br2 Pt1 Br3 90.02(3) . 2_765
Br2 Pt1 Br3 89.98(3) 2_765 2_765
Br1 Pt1 Br3 89.80(3) 2_765 2_765
Br1 Pt1 Br3 90.20(3) . 2_765
Br3 Pt1 Br3 179.999(2) . 2_765
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.348(10) .
N1 C2 1.402(10) .
N1 C8 1.457(10) .
N2 C1 1.323(10) .
N2 C7 1.378(9) .
N2 C15 1.468(10) .
C2 C3 1.386(11) .
C2 C7 1.387(11) .
C3 C4 1.371(12) .
C4 C5 1.380(13) .
C5 C6 1.395(12) .
C6 C7 1.378(11) .
C8 C9 1.497(12) .
C9 C14 1.360(13) .
C9 C10 1.393(12) .
C10 C11 1.394(14) .
C11 C12 1.357(15) .
C12 C13 1.381(16) .
C13 C14 1.378(15) .
C15 C16 1.511(12) .
C16 C21 1.363(12) .
C16 C17 1.369(13) .
C17 C18 1.374(16) .
C18 C19 1.370(17) .
C19 C20 1.365(16) .
C20 C21 1.391(13) .
Pt1 Br2 2.4648(8) .
Pt1 Br2 2.4649(8) 2_765
Pt1 Br1 2.4705(8) 2_765
Pt1 Br1 2.4705(8) .
Pt1 Br3 2.4750(9) .
Pt1 Br3 2.4750(9) 2_765
