#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:33:58 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178625 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/36/4073695.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_4073695
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            'C26 H36 Br2 N4 Pt'
_chemical_formula_weight         759.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c 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                   17.2381(9)
_cell_length_b                   9.5180(5)
_cell_length_c                   17.8717(9)
_cell_measurement_reflns_used    3773
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.94
_cell_measurement_theta_min      2.28
_cell_volume                     2932.2(3)
_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 0.999
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19674
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    7.530
_exptl_absorpt_correction_T_max  0.3788
_exptl_absorpt_correction_T_min  0.2269
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            COLOULRESS
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0323P)²+0.3323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                2117
_reflns_number_total             3372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700543p-file001.cif
_cod_data_source_block           6402a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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      Pbca
_cod_database_code               4073695
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, 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 0.0000 0.0000 0.0000 0.03195(7) Uani 1 2 d S
Br1 Br -0.08718(3) 0.15858(6) 0.06509(3) 0.07647(19) Uani 1 1 d .
N1 N 0.13029(18) 0.0845(3) 0.10428(15) 0.0360(7) Uani 1 1 d .
N2 N 0.06330(18) -0.0888(3) 0.15053(15) 0.0362(7) Uani 1 1 d .
C1 C 0.0696(2) -0.0020(3) 0.09061(19) 0.0343(8) Uani 1 1 d .
C2 C 0.1632(2) 0.0538(4) 0.1738(2) 0.0395(9) Uani 1 1 d .
C3 C 0.2246(3) 0.1117(4) 0.2127(2) 0.0541(11) Uani 1 1 d .
H3 H 0.2535 0.1853 0.1930 0.065 Uiso 1 1 calc R
C4 C 0.2411(3) 0.0558(6) 0.2821(3) 0.0711(14) Uani 1 1 d .
H4 H 0.2823 0.0916 0.3097 0.085 Uiso 1 1 calc R
C5 C 0.1968(3) -0.0541(6) 0.3116(2) 0.0730(15) Uani 1 1 d .
H5 H 0.2087 -0.0885 0.3589 0.088 Uiso 1 1 calc R
C6 C 0.1367(3) -0.1123(4) 0.2732(2) 0.0570(12) Uani 1 1 d .
H6 H 0.1081 -0.1861 0.2931 0.068 Uiso 1 1 calc R
C7 C 0.1199(2) -0.0571(4) 0.2031(2) 0.0404(9) Uani 1 1 d .
C8 C 0.1536(3) 0.1974(4) 0.0520(2) 0.0499(10) Uani 1 1 d .
H8 H 0.1195 0.1882 0.0085 0.060 Uiso 1 1 calc R
C9 C 0.2344(3) 0.1751(7) 0.0233(3) 0.0955(19) Uani 1 1 d .
H9A H 0.2708 0.1885 0.0634 0.143 Uiso 1 1 calc R
H9B H 0.2449 0.2412 -0.0159 0.143 Uiso 1 1 calc R
H9C H 0.2391 0.0813 0.0042 0.143 Uiso 1 1 calc R
C10 C 0.1376(4) 0.3401(4) 0.0840(3) 0.0904(18) Uani 1 1 d .
H10A H 0.0857 0.3427 0.1035 0.136 Uiso 1 1 calc R
H10B H 0.1430 0.4096 0.0454 0.136 Uiso 1 1 calc R
H10C H 0.1738 0.3593 0.1235 0.136 Uiso 1 1 calc R
C11 C 0.0045(2) -0.2014(4) 0.1538(2) 0.0480(10) Uani 1 1 d .
H11 H -0.0262 -0.1939 0.1078 0.058 Uiso 1 1 calc R
C12 C 0.0425(4) -0.3449(4) 0.1524(4) 0.0897(17) Uani 1 1 d .
H12A H 0.0766 -0.3511 0.1100 0.134 Uiso 1 1 calc R
H12B H 0.0032 -0.4161 0.1486 0.134 Uiso 1 1 calc R
H12C H 0.0717 -0.3585 0.1975 0.134 Uiso 1 1 calc R
C13 C -0.0511(3) -0.1799(6) 0.2180(3) 0.0858(17) Uani 1 1 d .
H13A H -0.0247 -0.1962 0.2645 0.129 Uiso 1 1 calc R
H13B H -0.0936 -0.2445 0.2134 0.129 Uiso 1 1 calc R
H13C H -0.0705 -0.0853 0.2170 0.129 Uiso 1 1 calc 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'
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 Pt1 C1 180.0 5 .
C1 Pt1 Br1 89.38(10) 5 5
C1 Pt1 Br1 90.62(10) . 5
C1 Pt1 Br1 90.62(10) 5 .
C1 Pt1 Br1 89.38(10) . .
Br1 Pt1 Br1 180.0 5 .
C1 N1 C2 110.3(3) . .
C1 N1 C8 122.6(3) . .
C2 N1 C8 127.1(3) . .
C1 N2 C7 110.3(3) . .
C1 N2 C11 121.9(3) . .
C7 N2 C11 127.8(3) . .
N1 C1 N2 106.8(3) . .
N1 C1 Pt1 126.8(2) . .
N2 C1 Pt1 126.4(3) . .
C3 C2 C7 121.5(3) . .
C3 C2 N1 132.5(4) . .
C7 C2 N1 105.9(3) . .
C4 C3 C2 117.2(4) . .
C3 C4 C5 121.0(4) . .
C6 C5 C4 122.0(4) . .
C5 C6 C7 117.4(4) . .
N2 C7 C6 132.5(4) . .
N2 C7 C2 106.6(3) . .
C6 C7 C2 120.8(4) . .
N1 C8 C9 111.5(4) . .
N1 C8 C10 111.6(3) . .
C9 C8 C10 115.5(4) . .
N2 C11 C13 111.6(4) . .
N2 C11 C12 111.0(4) . .
C13 C11 C12 114.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 2.015(4) 5
Pt1 C1 2.015(4) .
Pt1 Br1 2.4268(4) 5
Pt1 Br1 2.4268(4) .
N1 C1 1.354(4) .
N1 C2 1.397(4) .
N1 C8 1.479(4) .
N2 C1 1.357(4) .
N2 C7 1.387(5) .
N2 C11 1.476(5) .
C2 C3 1.380(5) .
C2 C7 1.396(5) .
C3 C4 1.379(6) .
C4 C5 1.398(7) .
C5 C6 1.359(6) .
C6 C7 1.389(5) .
C8 C9 1.498(7) .
C8 C10 1.499(6) .
C11 C13 1.510(6) .
C11 C12 1.515(6) .
