#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:45:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180154 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/50/7105022.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_7105022
loop_
_publ_author_name
'Yen, Swee Kuan'
'Young, David J'
'Huynh, Han Vinh'
'Koh, Lip Lin'
'Hor, T S Andy'
_publ_section_title
;
 Unexpected coordination difference in geometric-isomerism between N,S-
 and N,N-heterocyclic carbenes in cyclometallated platinum(ii).
;
_journal_issue                   44
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6831
_journal_page_last               6833
_journal_paper_doi               10.1039/b914036k
_journal_year                    2009
_chemical_formula_sum            'C21 H19 Br N2 Pt S'
_chemical_formula_weight         606.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 111.4260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5378(6)
_cell_length_b                   10.4418(5)
_cell_length_c                   15.9889(7)
_cell_measurement_reflns_used    6061
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.38
_cell_volume                     1948.56(16)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12114
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    9.366
_exptl_absorpt_correction_T_max  0.2121
_exptl_absorpt_correction_T_min  0.0988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.916
_refine_diff_density_min         -1.702
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0401P)²+1.0066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                4010
_reflns_number_total             4449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914036k.txt
_cod_data_source_block           9035
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7105022
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.788564(12) 0.510627(14) 0.862632(10) 0.02337(7) Uani 1 1 d . . .
Br1 Br 0.77437(4) 0.73795(4) 0.80569(3) 0.03528(11) Uani 1 1 d . . .
S1 S 0.75165(9) 0.44182(11) 0.65640(7) 0.0305(2) Uani 1 1 d . . .
N1 N 0.5903(3) 0.4103(3) 0.7124(2) 0.0236(6) Uani 1 1 d . . .
N2 N 0.8680(3) 0.5544(4) 0.9983(2) 0.0288(7) Uani 1 1 d . . .
C1 C 0.6989(3) 0.4517(4) 0.7419(3) 0.0256(8) Uani 1 1 d . . .
C2 C 0.5438(3) 0.3718(4) 0.6223(2) 0.0259(8) Uani 1 1 d . . .
C3 C 0.4340(3) 0.3263(4) 0.5764(3) 0.0293(8) Uani 1 1 d . . .
H3 H 0.3807 0.3179 0.6049 0.035 Uiso 1 1 calc R . .
C4 C 0.4056(4) 0.2934(4) 0.4863(3) 0.0353(10) Uani 1 1 d . . .
H4 H 0.3311 0.2643 0.4530 0.042 Uiso 1 1 calc R . .
C5 C 0.4849(4) 0.3027(4) 0.4450(3) 0.0355(9) Uani 1 1 d . . .
H5 H 0.4639 0.2780 0.3846 0.043 Uiso 1 1 calc R . .
C6 C 0.5944(4) 0.3475(4) 0.4909(3) 0.0313(9) Uani 1 1 d . . .
H6 H 0.6478 0.3550 0.4624 0.038 Uiso 1 1 calc R . .
C7 C 0.6230(3) 0.3812(4) 0.5802(3) 0.0276(8) Uani 1 1 d . . .
C8 C 0.5242(3) 0.4079(4) 0.7718(3) 0.0268(8) Uani 1 1 d . . .
H8A H 0.5759 0.3864 0.8328 0.032 Uiso 1 1 calc R . .
H8B H 0.4663 0.3402 0.7515 0.032 Uiso 1 1 calc R . .
C9 C 0.4649(4) 0.5339(4) 0.7744(4) 0.0374(10) Uani 1 1 d . . .
H9A H 0.5219 0.6027 0.7926 0.045 Uiso 1 1 calc R . .
H9B H 0.4101 0.5540 0.7141 0.045 Uiso 1 1 calc R . .
C10 C 0.4031(5) 0.5273(5) 0.8389(4) 0.0442(12) Uani 1 1 d . . .
H10A H 0.3439 0.4621 0.8192 0.066 Uiso 1 1 calc R . .
H10B H 0.3683 0.6096 0.8410 0.066 Uiso 1 1 calc R . .
H10C H 0.4570 0.5058 0.8984 0.066 Uiso 1 1 calc R . .
C11 C 0.8816(4) 0.6723(5) 1.0344(3) 0.0396(11) Uani 1 1 d . . .
H11 H 0.8679 0.7437 0.9962 0.047 Uiso 1 1 calc R . .
C12 C 0.9151(4) 0.6921(6) 1.1263(3) 0.0483(13) Uani 1 1 d . . .
H12 H 0.9230 0.7757 1.1495 0.058 Uiso 1 1 calc R . .
C13 C 0.9360(4) 0.5903(6) 1.1817(3) 0.0568(15) Uani 1 1 d . . .
H13 H 0.9580 0.6025 1.2440 0.068 Uiso 1 1 calc R . .
C14 C 0.9251(5) 0.4677(6) 1.1466(3) 0.0488(13) Uani 1 1 d . . .
H14 H 0.9411 0.3964 1.1850 0.059 Uiso 1 1 calc R . .
C15 C 0.8905(3) 0.4505(5) 1.0543(3) 0.0332(9) Uani 1 1 d . . .
C16 C 0.8711(3) 0.3272(4) 1.0064(3) 0.0299(9) Uani 1 1 d . . .
C17 C 0.9066(4) 0.2105(5) 1.0498(3) 0.0392(10) Uani 1 1 d . . .
H17 H 0.9430 0.2085 1.1126 0.047 Uiso 1 1 calc R . .
C18 C 0.8892(4) 0.0984(5) 1.0019(4) 0.0441(12) Uani 1 1 d . . .
H18 H 0.9122 0.0198 1.0318 0.053 Uiso 1 1 calc R . .
C19 C 0.8377(4) 0.1020(5) 0.9095(4) 0.0437(11) Uani 1 1 d . . .
H19 H 0.8262 0.0253 0.8766 0.052 Uiso 1 1 calc R . .
C20 C 0.8023(3) 0.2184(4) 0.8641(3) 0.0321(9) Uani 1 1 d . . .
H20 H 0.7672 0.2190 0.8012 0.039 Uiso 1 1 calc R . .
C21 C 0.8187(3) 0.3342(4) 0.9119(3) 0.0287(8) 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'
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'
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
_geom_angle_publ_flag
C1 Pt1 C21 93.29(17) . . ?
C1 Pt1 N2 170.87(15) . . ?
C21 Pt1 N2 80.85(16) . . ?
C1 Pt1 Br1 90.02(12) . . ?
C21 Pt1 Br1 173.56(11) . . ?
N2 Pt1 Br1 96.51(11) . . ?
C1 S1 C7 92.89(19) . . ?
C1 N1 C2 116.2(3) . . ?
C1 N1 C8 121.2(3) . . ?
C2 N1 C8 122.5(3) . . ?
C11 N2 C15 118.8(4) . . ?
C11 N2 Pt1 125.9(3) . . ?
C15 N2 Pt1 114.4(3) . . ?
N1 C1 S1 109.7(3) . . ?
N1 C1 Pt1 126.6(3) . . ?
S1 C1 Pt1 123.7(2) . . ?
C3 C2 C7 120.9(3) . . ?
C3 C2 N1 127.1(3) . . ?
C7 C2 N1 112.0(3) . . ?
C2 C3 C4 117.5(4) . . ?
C2 C3 H3 121.3 . . ?
C4 C3 H3 121.3 . . ?
C5 C4 C3 121.2(4) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C6 C5 C4 121.3(4) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 117.8(4) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 H6 121.1 . . ?
C6 C7 C2 121.3(4) . . ?
C6 C7 S1 129.5(3) . . ?
C2 C7 S1 109.2(3) . . ?
N1 C8 C9 113.6(3) . . ?
N1 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C8 111.1(4) . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 122.2(5) . . ?
N2 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C13 C12 C11 119.3(5) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 119.7(5) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 119.8(5) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
N2 C15 C14 120.1(5) . . ?
N2 C15 C16 113.5(4) . . ?
C14 C15 C16 126.4(5) . . ?
C17 C16 C21 121.1(4) . . ?
C17 C16 C15 123.0(4) . . ?
C21 C16 C15 115.8(4) . . ?
C18 C17 C16 120.8(4) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 119.4(4) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 120.9(5) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C21 120.6(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 117.1(4) . . ?
C20 C21 Pt1 127.9(3) . . ?
C16 C21 Pt1 114.8(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 1.946(4) . ?
Pt1 C21 1.985(4) . ?
Pt1 N2 2.080(3) . ?
Pt1 Br1 2.5252(5) . ?
S1 C1 1.725(4) . ?
S1 C7 1.747(4) . ?
N1 C1 1.340(5) . ?
N1 C2 1.401(5) . ?
N1 C8 1.471(5) . ?
N2 C11 1.344(6) . ?
N2 C15 1.368(6) . ?
C2 C3 1.386(5) . ?
C2 C7 1.392(5) . ?
C3 C4 1.395(6) . ?
C3 H3 0.9400 . ?
C4 C5 1.383(6) . ?
C4 H4 0.9400 . ?
C5 C6 1.380(6) . ?
C5 H5 0.9400 . ?
C6 C7 1.385(5) . ?
C6 H6 0.9400 . ?
C8 C9 1.519(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 C10 1.502(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.387(6) . ?
C11 H11 0.9400 . ?
C12 C13 1.347(8) . ?
C12 H12 0.9400 . ?
C13 C14 1.385(8) . ?
C13 H13 0.9400 . ?
C14 C15 1.389(6) . ?
C14 H14 0.9400 . ?
C15 C16 1.472(6) . ?
C16 C17 1.392(6) . ?
C16 C21 1.413(6) . ?
C17 C18 1.372(7) . ?
C17 H17 0.9400 . ?
C18 C19 1.379(7) . ?
C18 H18 0.9400 . ?
C19 C20 1.402(6) . ?
C19 H19 0.9400 . ?
C20 C21 1.404(6) . ?
C20 H20 0.9400 . ?
