#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:48:47 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179816 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/12/7011253.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_7011253
loop_
_publ_author_name
'Christopher J. Adams'
_publ_section_title
;
 Synthesis and reactions of dimethyltin dithiooxalate: a convenient
 dithiooxalate transfer reagent
;
_journal_issue                   7
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1545
_journal_page_last               1550
_journal_paper_doi               10.1039/b109520j
_journal_year                    2002
_chemical_formula_sum            'C20 H24 N2 O2 Pt S2'
_chemical_formula_weight         583.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m 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                   14.210(3)
_cell_length_b                   7.121(2)
_cell_length_c                   20.478(5)
_cell_measurement_reflns_used    91
_cell_measurement_temperature    173(2)
_cell_volume                     2072.2(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      173(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       'omega scans with narrow frames'
_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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8183
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.990
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.471
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0303
_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)+(0.0308P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                1881
_reflns_number_total             2566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b109520j.txt
_cod_data_source_block           compound2
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2072.1(10)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7011253
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, 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 -0.096080(18) 1.2500 1.057082(14) 0.01883(9) Uani 1 2 d S . .
N1 N -0.0699(4) 1.2500 0.9597(3) 0.0186(13) Uani 1 2 d S . .
C1 C -0.1348(5) 1.2500 0.9120(4) 0.0281(18) Uani 1 2 d S . .
H1A H -0.1993 1.2500 0.9242 0.034 Uiso 1 2 calc SR . .
C2 C -0.1137(5) 1.2500 0.8467(4) 0.033(2) Uani 1 2 d S . .
H2A H -0.1627 1.2500 0.8152 0.040 Uiso 1 2 calc SR . .
C3 C -0.0183(5) 1.2500 0.8265(4) 0.0224(16) Uani 1 2 d S . .
C4 C 0.0486(5) 1.2500 0.8759(3) 0.0190(15) Uani 1 2 d S . .
H4A H 0.1136 1.2500 0.8649 0.023 Uiso 1 2 calc SR . .
C5 C 0.0218(4) 1.2500 0.9413(4) 0.0201(14) Uani 1 2 d S . .
C6 C 0.0048(5) 1.2500 0.7535(4) 0.0261(17) Uani 1 2 d S . .
C7 C -0.0383(4) 1.0740(9) 0.7222(3) 0.0386(15) Uani 1 1 d . . .
H7A H -0.0213 1.0695 0.6758 0.058 Uiso 1 1 calc R . .
H7B H -0.1069 1.0785 0.7265 0.058 Uiso 1 1 calc R . .
H7C H -0.0142 0.9618 0.7442 0.058 Uiso 1 1 calc R . .
C8 C 0.1108(5) 1.2500 0.7413(4) 0.0328(19) Uani 1 2 d S . .
H8A H 0.1229 1.2500 0.6942 0.049 Uiso 1 2 calc SR . .
H8B H 0.1388 1.1376 0.7610 0.049 Uiso 0.50 1 calc PR . .
H8C H 0.1388 1.3624 0.7610 0.049 Uiso 0.50 1 calc PR . .
N2 N 0.0479(4) 1.2500 1.0563(3) 0.0237(13) Uani 1 2 d S . .
C10 C 0.1047(5) 1.2500 1.1086(4) 0.0285(18) Uani 1 2 d S . .
H10A H 0.0766 1.2500 1.1507 0.034 Uiso 1 2 calc SR . .
C11 C 0.2010(5) 1.2500 1.1048(3) 0.0284(18) Uani 1 2 d S . .
H11A H 0.2385 1.2500 1.1432 0.034 Uiso 1 2 calc SR . .
C12 C 0.2424(5) 1.2500 1.0435(3) 0.0232(17) Uani 1 2 d S . .
C13 C 0.1862(5) 1.2500 0.9905(3) 0.0206(16) Uani 1 2 d S . .
H13A H 0.2137 1.2500 0.9483 0.025 Uiso 1 2 calc SR . .
C14 C 0.0895(5) 1.2500 0.9964(3) 0.0171(14) Uani 1 2 d S . .
C15 C 0.3526(5) 1.2500 1.0400(4) 0.0257(18) Uani 1 2 d S . .
C16 C 0.3898(3) 1.0751(9) 1.0752(3) 0.0380(15) Uani 1 1 d . . .
H16A H 0.3651 1.0720 1.1198 0.057 Uiso 1 1 calc R . .
H16B H 0.4587 1.0792 1.0764 0.057 Uiso 1 1 calc R . .
H16C H 0.3694 0.9623 1.0517 0.057 Uiso 1 1 calc R . .
C17 C 0.3873(5) 1.2500 0.9684(4) 0.0312(19) Uani 1 2 d S . .
H17A H 0.3626 1.3608 0.9458 0.047 Uiso 0.50 1 calc PR . .
H17B H 0.3651 1.1361 0.9464 0.047 Uiso 0.50 1 calc PR . .
H17C H 0.4562 1.2531 0.9677 0.047 Uiso 1 2 calc SR . .
S1 S -0.25423(13) 1.2500 1.04761(10) 0.0318(5) Uani 1 2 d S . .
C19 C -0.3020(5) 1.2500 1.1255(4) 0.0259(17) Uani 1 2 d S . .
O1 O -0.3856(3) 1.2500 1.1357(3) 0.0402(15) Uani 1 2 d S . .
S2 S -0.11355(12) 1.2500 1.16679(10) 0.0304(5) Uani 1 2 d S . .
C20 C -0.2325(5) 1.2500 1.1841(4) 0.0328(19) Uani 1 2 d S . .
O2 O -0.2637(4) 1.2500 1.2386(3) 0.0560(19) Uani 1 2 d S . .
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'
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 N2 79.0(2) . . ?
N1 Pt1 S1 95.63(16) . . ?
N2 Pt1 S1 174.64(18) . . ?
N1 Pt1 S2 175.75(15) . . ?
N2 Pt1 S2 96.74(18) . . ?
S1 Pt1 S2 88.63(7) . . ?
C1 N1 C5 117.2(6) . . ?
C1 N1 Pt1 126.1(5) . . ?
C5 N1 Pt1 116.7(5) . . ?
N1 C1 C2 124.0(7) . . ?
C1 C2 C3 119.7(7) . . ?
C4 C3 C2 116.2(7) . . ?
C4 C3 C6 124.4(6) . . ?
C2 C3 C6 119.4(6) . . ?
C3 C4 C5 120.9(6) . . ?
N1 C5 C4 122.0(6) . . ?
N1 C5 C14 114.4(6) . . ?
C4 C5 C14 123.7(6) . . ?
C8 C6 C3 111.8(6) . . ?
C8 C6 C7 109.0(4) . . ?
C3 C6 C7 108.8(4) . . ?
C8 C6 C7 109.0(4) . 7_585 ?
C3 C6 C7 108.8(4) . 7_585 ?
C7 C6 C7 109.4(6) . 7_585 ?
C10 N2 C14 117.3(6) . . ?
C10 N2 Pt1 126.6(5) . . ?
C14 N2 Pt1 116.2(5) . . ?
N2 C10 C11 123.7(7) . . ?
C10 C11 C12 118.5(7) . . ?
C13 C12 C11 118.5(6) . . ?
C13 C12 C15 123.8(7) . . ?
C11 C12 C15 117.7(6) . . ?
C12 C13 C14 121.4(7) . . ?
N2 C14 C13 120.7(6) . . ?
N2 C14 C5 113.8(6) . . ?
C13 C14 C5 125.5(6) . . ?
C16 C15 C16 108.7(6) 7_585 . ?
C16 C15 C17 109.6(4) 7_585 . ?
C16 C15 C17 109.6(4) . . ?
C16 C15 C12 108.9(4) 7_585 . ?
C16 C15 C12 108.9(4) . . ?
C17 C15 C12 111.2(6) . . ?
C19 S1 Pt1 108.1(3) . . ?
O1 C19 C20 119.4(7) . . ?
O1 C19 S1 123.1(6) . . ?
C20 C19 S1 117.5(5) . . ?
C20 S2 Pt1 108.2(3) . . ?
O2 C20 C19 119.0(7) . . ?
O2 C20 S2 123.5(7) . . ?
C19 C20 S2 117.5(6) . . ?
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 2.029(5) . ?
Pt1 N2 2.045(6) . ?
Pt1 S1 2.2556(19) . ?
Pt1 S2 2.260(2) . ?
N1 C1 1.344(9) . ?
N1 C5 1.356(8) . ?
C1 C2 1.369(10) . ?
C2 C3 1.417(9) . ?
C3 C4 1.388(9) . ?
C3 C6 1.530(10) . ?
C4 C5 1.393(9) . ?
C5 C14 1.482(9) . ?
C6 C8 1.526(10) . ?
C6 C7 1.535(7) . ?
C6 C7 1.535(7) 7_585 ?
N2 C10 1.341(9) . ?
N2 C14 1.363(8) . ?
C10 C11 1.371(10) . ?
C11 C12 1.386(10) . ?
C12 C13 1.346(9) . ?
C12 C15 1.567(9) . ?
C13 C14 1.379(9) . ?
C15 C16 1.533(7) 7_585 ?
C15 C16 1.533(7) . ?
C15 C17 1.547(10) . ?
S1 C19 1.733(8) . ?
C19 O1 1.207(8) . ?
C19 C20 1.555(10) . ?
S2 C20 1.728(8) . ?
C20 O2 1.201(9) . ?
