#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:33:58 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178625 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/36/4073696.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_4073696
loop_
_publ_author_name
'Han, Yuan'
'Huynh, Han Vinh'
'Tan, Geok Kheng'
_publ_section_title
;
 Mono- vs Bis(carbene) Complexes:  A Detailed Study on
 Platinum(II)−Benzimidazolin-2-ylidenes
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4612
_journal_paper_doi               10.1021/om700543p
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C17 H26 Br2 Cl6 N2 O Pt S'
_chemical_formula_weight         874.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 104.055(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.547(3)
_cell_length_b                   10.589(3)
_cell_length_c                   14.693(4)
_cell_measurement_reflns_used    4552
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.31
_cell_volume                     1440.9(7)
_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      243(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9829
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    8.284
_exptl_absorpt_correction_T_max  0.3901
_exptl_absorpt_correction_T_min  0.0827
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            COLOULRESS
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Long Rod'
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.580
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.0067(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0352
_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)+(0.0404P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                3083
_reflns_number_total             3484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700543p-file002.cif
_cod_data_source_block           6407
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               4073696
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Pt1 Pt 0.59764(3) 0.7500 0.442610(16) 0.03277(12) Uani 1 2 d S
S1 S 0.3817(2) 0.7500 0.34689(13) 0.0551(5) Uani 1 2 d S
Br1 Br 0.84050(9) 0.7500 0.54342(6) 0.0621(3) Uani 1 2 d S
Br2 Br 0.49662(10) 0.7500 0.58172(5) 0.0589(2) Uani 1 2 d S
N1 N 0.7376(4) 0.6470(3) 0.2981(3) 0.0322(8) Uani 1 1 d .
O1 O 0.3746(7) 0.7500 0.2475(4) 0.097(3) Uani 1 2 d S
C1 C 0.6931(7) 0.7500 0.3372(4) 0.0323(13) Uani 1 2 d S
C2 C 0.8175(5) 0.6852(5) 0.2355(3) 0.0363(10) Uani 1 1 d .
C3 C 0.8891(6) 0.6161(5) 0.1790(4) 0.0499(13) Uani 1 1 d .
H3 H 0.8889 0.5273 0.1785 0.060 Uiso 1 1 calc R
C4 C 0.9592(6) 0.6846(6) 0.1246(4) 0.0580(15) Uani 1 1 d .
H4 H 1.0089 0.6415 0.0861 0.070 Uiso 1 1 calc R
C5 C 0.7074(5) 0.5167(4) 0.3218(3) 0.0400(11) Uani 1 1 d .
H5 H 0.6438 0.5218 0.3658 0.048 Uiso 1 1 calc R
C6 C 0.8443(7) 0.4512(6) 0.3735(5) 0.0619(16) Uani 1 1 d .
H6A H 0.9066 0.4380 0.3311 0.093 Uiso 1 1 calc R
H6B H 0.8203 0.3703 0.3968 0.093 Uiso 1 1 calc R
H6C H 0.8938 0.5032 0.4258 0.093 Uiso 1 1 calc R
C7 C 0.6231(7) 0.4478(6) 0.2349(4) 0.0605(16) Uani 1 1 d .
H7A H 0.5380 0.4966 0.2056 0.091 Uiso 1 1 calc R
H7B H 0.5939 0.3655 0.2527 0.091 Uiso 1 1 calc R
H7C H 0.6834 0.4375 0.1910 0.091 Uiso 1 1 calc R
C8 C 0.2792(8) 0.6190(9) 0.3717(6) 0.096(3) Uani 1 1 d .
H8A H 0.1828 0.6219 0.3307 0.144 Uiso 1 1 calc R
H8B H 0.2730 0.6230 0.4365 0.144 Uiso 1 1 calc R
H8C H 0.3261 0.5409 0.3612 0.144 Uiso 1 1 calc R
C1S C 0.4168(10) 0.7500 0.0502(5) 0.059(2) Uani 1 2 d S
H1S H 0.4521 0.7500 0.1194 0.071 Uiso 1 2 calc SR
Cl1 Cl 0.3117(3) 0.6145(2) 0.01628(15) 0.0917(6) Uani 1 1 d .
Cl2 Cl 0.5619(3) 0.7500 0.0015(3) 0.1068(11) Uani 1 2 d S
C2S C 0.8426(9) 0.7500 0.7950(6) 0.0522(19) Uani 1 2 d S
H2S H 0.8068 0.7500 0.7259 0.063 Uiso 1 2 calc SR
Cl3 Cl 1.0261(3) 0.7500 0.8202(3) 0.0922(9) Uani 1 2 d S
Cl4 Cl 0.7775(3) 0.6148(2) 0.83733(17) 0.0960(7) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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 S1 92.18(19) . .
C1 Pt1 Br1 85.67(19) . .
S1 Pt1 Br1 177.85(5) . .
C1 Pt1 Br2 175.79(18) . .
S1 Pt1 Br2 92.03(6) . .
Br1 Pt1 Br2 90.12(4) . .
O1 S1 C8 108.2(3) . .
O1 S1 C8 108.2(3) . 4_575
C8 S1 C8 102.0(6) . 4_575
O1 S1 Pt1 117.0(3) . .
C8 S1 Pt1 110.2(3) . .
C8 S1 Pt1 110.2(3) 4_575 .
C1 N1 C2 109.1(4) . .
C1 N1 C5 124.0(4) . .
C2 N1 C5 126.9(4) . .
N1 C1 N1 108.0(5) . 4_575
N1 C1 Pt1 125.9(3) . .
N1 C1 Pt1 125.9(3) 4_575 .
C2 C2 N1 106.9(2) 4_575 .
C2 C2 C3 121.5(3) 4_575 .
N1 C2 C3 131.6(5) . .
C4 C3 C2 116.5(5) . .
C3 C4 C4 122.0(3) . 4_575
N1 C5 C6 110.8(4) . .
N1 C5 C7 110.3(4) . .
C6 C5 C7 114.8(5) . .
Cl2 C1S Cl1 110.3(3) . .
Cl2 C1S Cl1 110.3(3) . 4_575
Cl1 C1S Cl1 110.0(5) . 4_575
Cl3 C2S Cl4 111.2(3) . .
Cl3 C2S Cl4 111.2(3) . 4_575
Cl4 C2S Cl4 111.2(5) . 4_575
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 1.979(6) .
Pt1 S1 2.196(2) .
Pt1 Br1 2.4294(10) .
Pt1 Br2 2.4628(9) .
S1 O1 1.446(6) .
S1 C8 1.785(8) .
S1 C8 1.785(8) 4_575
N1 C1 1.348(5) .
N1 C2 1.391(6) .
N1 C5 1.469(6) .
C1 N1 1.348(5) 4_575
C2 C2 1.372(10) 4_575
C2 C3 1.402(7) .
C3 C4 1.368(8) .
C4 C4 1.386(12) 4_575
C5 C6 1.511(8) .
C5 C7 1.521(7) .
C1S Cl2 1.707(9) .
C1S Cl1 1.752(6) .
C1S Cl1 1.752(6) 4_575
C2S Cl3 1.700(9) .
C2S Cl4 1.734(5) .
C2S Cl4 1.734(5) 4_575
