#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:29:59 +0100 (vie 25 de mar de 2016) $
#$Revision: 179973 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/67/7026799.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_7026799
loop_
_publ_author_name
'Anisimova, Tatyana B.'
'Bokach, Nadezhda A.'
'Luzyanin, Konstantin V.'
'Haukka, Matti'
'Kukushkin, Vadim Yu'
_publ_section_title
;
 Push-pull nitrile ligands exhibit specific hydration patterns.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10790
_journal_page_last               10798
_journal_paper_doi               10.1039/c0dt00711k
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C5 H12 Cl2 N2 O Pt S'
_chemical_formula_sum            'C5 H12 Cl2 N2 O Pt S'
_chemical_formula_weight         414.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_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                   8.5581(8)
_cell_length_b                   18.0603(9)
_cell_length_c                   7.4262(6)
_cell_measurement_reflns_used    4602
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1147.81(15)
_computing_cell_refinement       'EvalCCD (Duisenberg, 2003)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2008)'
_computing_data_reduction        'EvalCCD (Duisenberg, 2003)'
_computing_molecular_graphics    'Diamond v.3.2d (Brandenburg, 2010)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            19315
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    12.833
_exptl_absorpt_correction_T_max  0.2449
_exptl_absorpt_correction_T_min  0.0962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.776
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0249
_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)+(0.0274P)²+3.6314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0576
_reflns_number_gt                1209
_reflns_number_total             1426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00711k.txt
_cod_data_source_block           cis_1
_cod_database_code               7026799
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y-1/2, 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
Pt1 Pt 0.78043(3) 0.138259(13) 0.2500 0.01835(10) Uani 1 2 d S
Cl1 Cl 0.8533(2) 0.01698(8) 0.2500 0.0241(4) Uani 1 2 d S
Cl2 Cl 0.5211(2) 0.10367(11) 0.2500 0.0359(5) Uani 1 2 d S
S1 S 1.0279(2) 0.17169(9) 0.2500 0.0195(3) Uani 1 2 d S
O1 O 1.0595(6) 0.2513(2) 0.2500 0.0267(11) Uani 1 2 d S
N1 N 0.7122(7) 0.2425(3) 0.2500 0.0278(14) Uani 1 2 d S
N2 N 0.6330(7) 0.3716(3) 0.2500 0.0257(14) Uani 1 2 d S
C1 C 0.6755(8) 0.3029(4) 0.2500 0.0221(15) Uani 1 2 d S
C2 C 0.4694(9) 0.3926(4) 0.2500 0.0350(19) Uani 1 2 d S
H2A H 0.4607 0.4467 0.2500 0.053 Uiso 1 2 calc SR
H2B H 0.4184 0.3726 0.3577 0.053 Uiso 0.50 1 calc PR
H2C H 0.4184 0.3726 0.1423 0.053 Uiso 0.50 1 calc PR
C6 C 0.7474(9) 0.4307(4) 0.2500 0.034(2) Uani 1 2 d S
H6A H 0.6936 0.4786 0.2500 0.051 Uiso 1 2 calc SR
H6B H 0.8130 0.4268 0.1423 0.051 Uiso 0.50 1 calc PR
H6C H 0.8130 0.4268 0.3577 0.051 Uiso 0.50 1 calc PR
C7 C 1.1261(6) 0.1319(2) 0.0658(7) 0.0251(11) Uani 1 1 d .
H7A H 1.0892 0.1547 -0.0461 0.038 Uiso 1 1 calc R
H7B H 1.1051 0.0786 0.0626 0.038 Uiso 1 1 calc R
H7C H 1.2388 0.1402 0.0784 0.038 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt1 0.02378(16) 0.01184(13) 0.01942(14) 0.000 0.000 0.00289(10)
Cl1 0.0310(10) 0.0109(7) 0.0304(9) 0.000 0.000 0.0012(6)
Cl2 0.0265(11) 0.0328(10) 0.0485(11) 0.000 0.000 0.0002(8)
S1 0.0264(10) 0.0117(7) 0.0203(8) 0.000 0.000 0.0008(6)
O1 0.039(3) 0.010(2) 0.032(3) 0.000 0.000 -0.003(2)
N1 0.029(3) 0.021(3) 0.034(3) 0.000 0.000 0.007(3)
N2 0.024(4) 0.015(3) 0.038(4) 0.000 0.000 0.005(2)
C1 0.021(4) 0.024(4) 0.022(3) 0.000 0.000 0.003(3)
C2 0.027(5) 0.032(4) 0.046(5) 0.000 0.000 0.009(3)
C6 0.037(6) 0.023(4) 0.042(5) 0.000 0.000 -0.006(3)
C7 0.033(3) 0.020(2) 0.023(2) -0.0010(19) 0.005(2) 0.002(2)
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'
Cl Cl 0.1484 0.1585 '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
N1 Pt1 S1 91.32(19) . . yes
N1 Pt1 Cl1 178.66(19) . . ?
S1 Pt1 Cl1 90.02(6) . . ?
N1 Pt1 Cl2 88.48(19) . . ?
S1 Pt1 Cl2 179.81(6) . . ?
Cl1 Pt1 Cl2 90.18(7) . . yes
O1 S1 C7 108.2(2) . 6_556 ?
O1 S1 C7 108.2(2) . . ?
C7 S1 C7 102.1(3) 6_556 . ?
O1 S1 Pt1 116.6(2) . . ?
C7 S1 Pt1 110.35(18) 6_556 . ?
C7 S1 Pt1 110.35(18) . . ?
C1 N1 Pt1 178.8(6) . . yes
C1 N2 C6 121.2(6) . . ?
C1 N2 C2 121.4(6) . . ?
C6 N2 C2 117.4(6) . . yes
N1 C1 N2 179.7(8) . . yes
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S1 C7 H7A 109.5 . . ?
S1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
S1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
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 N1 1.970(6) . yes
Pt1 S1 2.2021(18) . yes
Pt1 Cl1 2.2775(15) . yes
Pt1 Cl2 2.306(2) . yes
S1 O1 1.464(5) . ?
S1 C7 1.759(5) 6_556 ?
S1 C7 1.759(5) . ?
N1 C1 1.137(9) . yes
N2 C1 1.293(8) . yes
N2 C6 1.448(9) . yes
N2 C2 1.451(10) . yes
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
