#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:09:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180005 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/99/7029952.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_7029952
loop_
_publ_author_name
'Marshall, Paul'
'Jenkins, Robert L.'
'Clegg, William'
'Harrington, Ross W.'
'Callear, Samantha K.'
'Coles, Simon J.'
'Fallis, Ian A.'
'Dervisi, Athanasia'
_publ_section_title
;
 Chiral Ag(I) and Pt(II) complexes of ditopic NHC ligands: synthesis,
 structural and spectroscopic properties.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12839
_journal_page_last               12846
_journal_paper_doi               10.1039/c2dt31740k
_journal_volume                  41
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C18 H30 Cl4 N4 O4 Pt2 S2,C H2 Cl2'
_chemical_formula_sum            'C19 H32 Cl6 N4 O4 Pt2 S2'
_chemical_formula_weight         1047.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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            2
_cell_length_a                   15.032(12)
_cell_length_b                   15.651(13)
_cell_length_c                   6.587(5)
_cell_measurement_reflns_used    1574
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.89
_cell_measurement_theta_min      2.52
_cell_volume                     1550(2)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Crystal Logic diffractometer and Rigaku Saturn 724+ detector'
_diffrn_measurement_method       'thick-slice ω scans'
_diffrn_radiation_monochromator  'silicon double crystal'
_diffrn_radiation_source         'Diamond beamline I19'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.1691
_diffrn_reflns_av_sigmaI/netI    0.1228
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            10347
_diffrn_reflns_theta_full        24.38
_diffrn_reflns_theta_max         24.38
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.897
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.001
_refine_diff_density_max         3.222
_refine_diff_density_min         -1.554
_refine_diff_density_rms         0.290
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2790
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0797
_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)+(0.0967P)²+6.8405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1932
_refine_ls_wR_factor_ref         0.2144
_reflns_number_gt                1873
_reflns_number_total             2790
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c2dt31740k.txt
_cod_data_source_block           ssi1369
_cod_database_code               7029952
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'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
Pt Pt 0.32339(6) 0.71444(7) 0.26327(16) 0.0584(4) Uani 1 1 d .
Cl1 Cl 0.3551(6) 0.8610(5) 0.3071(12) 0.081(2) Uani 1 1 d .
Cl2 Cl 0.2081(6) 0.7252(6) 0.4927(14) 0.094(3) Uani 1 1 d .
S S 0.4318(5) 0.7036(5) 0.0393(11) 0.0633(16) Uani 1 1 d .
C1 C 0.2993(12) 0.5903(14) 0.246(4) 0.047(4) Uani 1 1 d U
C2 C 0.2495(18) 0.4648(19) 0.132(4) 0.063(5) Uani 1 1 d U
H2 H 0.2184 0.4244 0.0514 0.075 Uiso 1 1 calc R
C3 C 0.2947(14) 0.4475(16) 0.291(4) 0.051(5) Uani 1 1 d U
H3 H 0.3049 0.3931 0.3506 0.061 Uiso 1 1 calc R
C4 C 0.2079(18) 0.595(2) -0.069(4) 0.069(7) Uani 1 1 d U
H4A H 0.2207 0.6560 -0.0645 0.104 Uiso 1 1 calc R
H4B H 0.1437 0.5855 -0.0556 0.104 Uiso 1 1 calc R
H4C H 0.2285 0.5710 -0.1982 0.104 Uiso 1 1 calc R
C5 C 0.3878(16) 0.5401(16) 0.514(4) 0.054(4) Uani 1 1 d U
H5 H 0.3735 0.5925 0.5949 0.065 Uiso 1 1 calc R
C6 C 0.4828(15) 0.5434(16) 0.433(4) 0.050(5) Uani 1 1 d U
H6 H 0.4823 0.5660 0.2906 0.060 Uiso 1 1 calc R
C7 C 0.3969(17) 0.4600(17) 0.655(4) 0.057(5) Uani 1 1 d U
H7A H 0.4198 0.4767 0.7906 0.068 Uiso 1 1 calc R
H7B H 0.3385 0.4316 0.6730 0.068 Uiso 1 1 calc R
C8 C 0.416(2) 0.772(2) -0.173(3) 0.074(8) Uani 1 1 d .
H8A H 0.4657 0.7654 -0.2684 0.111 Uiso 1 1 calc R
H8B H 0.4138 0.8318 -0.1269 0.111 Uiso 1 1 calc R
H8C H 0.3602 0.7578 -0.2416 0.111 Uiso 1 1 calc R
C9 C 0.536(2) 0.744(2) 0.149(4) 0.080(9) Uani 1 1 d .
H9A H 0.5840 0.7386 0.0483 0.120 Uiso 1 1 calc R
H9B H 0.5514 0.7100 0.2694 0.120 Uiso 1 1 calc R
H9C H 0.5290 0.8037 0.1872 0.120 Uiso 1 1 calc R
N1 N 0.2533(14) 0.5526(14) 0.096(3) 0.058(5) Uani 1 1 d U
N2 N 0.3260(15) 0.5276(14) 0.359(3) 0.058(4) Uani 1 1 d U
O1 O 0.4573(12) 0.4053(11) 0.556(3) 0.063(4) Uani 1 1 d U
O2 O 0.4476(12) 0.6188(13) -0.053(4) 0.082(6) Uani 1 1 d .
C10 C 0.0000 0.5000 0.381(4) 0.16(3) Uani 1 2 d SD
H10A H 0.0186 0.4459 0.4350 0.187 Uiso 0.50 1 d PR
H10B H -0.0573 0.5147 0.4350 0.187 Uiso 0.50 1 d PR
Cl3 Cl 0.0000 0.5000 0.120(2) 0.128(7) Uani 1 2 d SD
Cl4 Cl 0.0745(12) 0.5765(13) 0.454(3) 0.103(6) Uani 0.50 1 d PD
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 0.1002 0.1169 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1182 0.1501 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7143 8.0079 '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
Cl1 Pt Cl2 90.0(3) . .
Cl1 Pt S 90.4(3) . .
Cl1 Pt C1 176.1(8) . .
Cl2 Pt S 178.9(3) . .
Cl2 Pt C1 88.4(6) . .
S Pt C1 91.2(6) . .
Pt S C8 112.4(11) . .
Pt S C9 110.0(10) . .
Pt S O2 117.6(8) . .
C8 S C9 102.4(14) . .
C8 S O2 103.9(14) . .
C9 S O2 109.3(13) . .
Pt C1 N1 124.6(18) . .
Pt C1 N2 130.8(18) . .
N1 C1 N2 104(2) . .
C3 C2 N1 109(3) . .
C2 C3 N2 104(2) . .
C6 C5 C7 99(2) . .
C6 C5 N2 112(2) . .
C7 C5 N2 112(2) . .
C5 C6 C6 108(3) . 2_665
C5 C6 O1 113(2) . 2_665
C6 C6 O1 107(2) 2_665 2_665
C5 C7 O1 106(2) . .
C1 N1 C2 109(2) . .
C1 N1 C4 127(2) . .
C2 N1 C4 124(2) . .
C1 N2 C3 113(2) . .
C1 N2 C5 121(2) . .
C3 N2 C5 125(2) . .
C6 O1 C7 108.8(18) 2_665 .
Cl3 C10 Cl4 106.3(12) . .
Cl3 C10 Cl4 106.3(12) . 2_565
Cl4 C10 Cl4 147(2) . 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt Cl1 2.361(8) .
Pt Cl2 2.305(8) .
Pt S 2.205(7) .
Pt C1 1.98(2) .
S C8 1.78(3) .
S C9 1.84(3) .
S O2 1.48(2) .
C1 N1 1.34(3) .
C1 N2 1.29(3) .
C2 C3 1.28(4) .
C2 N1 1.40(4) .
C3 N2 1.41(3) .
C4 N1 1.44(3) .
C5 C6 1.53(4) .
C5 C7 1.57(4) .
C5 N2 1.40(3) .
C6 C6 1.45(5) 2_665
C6 O1 1.46(3) 2_665
C7 O1 1.41(3) .
O1 C6 1.46(3) 2_665
C10 Cl3 1.72(2) .
C10 Cl4 1.709(16) .
C10 Cl4 1.709(16) 2_565
