#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:13:36 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179832 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/28/7012813.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_7012813
loop_
_publ_author_name
'Jamali, Sirous'
'Rashidi, Mehdi'
'Jennings, Michael C.'
'Puddephatt, Richard J.'
_publ_section_title
;
 A comparison of binuclear dimethylplatinum(ii) complexes with the
 bridging ligands X(PPh2)2, X = CH2 or NH
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2313
_journal_paper_doi               10.1039/b301419c
_journal_year                    2003
_chemical_formula_sum            'C30 H39 N P2 Pt2 S'
_chemical_formula_weight         897.80
_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            8
_cell_length_a                   21.9630(2)
_cell_length_b                   17.7423(2)
_cell_length_c                   15.57700(10)
_cell_measurement_temperature    200(2)
_cell_volume                     6069.95(10)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_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      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'phi/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  0.084
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            77180
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    9.403
_exptl_absorpt_correction_T_max  0.2824
_exptl_absorpt_correction_T_min  0.1069
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.612
_refine_diff_density_min         -2.876
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         8875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0415
_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)+(0.0543P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                6364
_reflns_number_total             8875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301419c.txt
_cod_data_source_block           complex3
_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_sg_symbol_H-M      Pbca
_cod_database_code               7012813
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.181695(11) 0.345855(11) 0.407753(12) 0.01930(6) Uani 1 1 d . . .
Pt2 Pt 0.053370(11) 0.457131(10) 0.347643(12) 0.02107(7) Uani 1 1 d . . .
P1 P 0.14462(7) 0.28801(7) 0.28823(8) 0.0177(3) Uani 1 1 d . . .
P2 P 0.01768(7) 0.35753(7) 0.27082(8) 0.0193(3) Uani 1 1 d . . .
S3 S 0.08682(7) 0.38000(7) 0.46012(8) 0.0233(3) Uani 1 1 d . . .
N1 N 0.0684(2) 0.2846(2) 0.2675(3) 0.0182(10) Uani 1 1 d . . .
H1A H 0.0535 0.2402 0.2535 0.022 Uiso 1 1 calc R . .
C11 C 0.2274(3) 0.3979(3) 0.5092(3) 0.0331(15) Uani 1 1 d . . .
H11A H 0.2714 0.3913 0.5018 0.050 Uiso 1 1 calc R . .
H11B H 0.2146 0.3750 0.5635 0.050 Uiso 1 1 calc R . .
H11C H 0.2176 0.4518 0.5098 0.050 Uiso 1 1 calc R . .
C12 C 0.2691(3) 0.3243(4) 0.3640(4) 0.0318(14) Uani 1 1 d . . .
H12A H 0.2711 0.2730 0.3408 0.048 Uiso 1 1 calc R . .
H12B H 0.2980 0.3291 0.4117 0.048 Uiso 1 1 calc R . .
H12C H 0.2797 0.3605 0.3189 0.048 Uiso 1 1 calc R . .
C21 C 0.0878(4) 0.5505(3) 0.4138(4) 0.047(2) Uani 1 1 d . . .
H21A H 0.0802 0.5964 0.3804 0.071 Uiso 1 1 calc R . .
H21B H 0.1318 0.5443 0.4224 0.071 Uiso 1 1 calc R . .
H21C H 0.0676 0.5547 0.4698 0.071 Uiso 1 1 calc R . .
C22 C 0.0348(4) 0.5330(3) 0.2521(4) 0.0392(17) Uani 1 1 d . . .
H22A H -0.0028 0.5182 0.2226 0.059 Uiso 1 1 calc R . .
H22B H 0.0685 0.5338 0.2110 0.059 Uiso 1 1 calc R . .
H22C H 0.0297 0.5833 0.2771 0.059 Uiso 1 1 calc R . .
C31 C 0.0869(3) 0.4257(3) 0.5640(3) 0.0365(16) Uani 1 1 d . . .
H31A H 0.1014 0.3902 0.6077 0.055 Uiso 1 1 calc R . .
H31B H 0.0455 0.4420 0.5782 0.055 Uiso 1 1 calc R . .
H31C H 0.1140 0.4696 0.5623 0.055 Uiso 1 1 calc R . .
C32 C 0.0400(3) 0.2997(3) 0.4866(4) 0.0332(15) Uani 1 1 d . . .
H32A H 0.0584 0.2719 0.5344 0.050 Uiso 1 1 calc R . .
H32B H 0.0367 0.2665 0.4366 0.050 Uiso 1 1 calc R . .
H32C H -0.0007 0.3169 0.5034 0.050 Uiso 1 1 calc R . .
C1A C 0.17625(18) 0.32735(17) 0.18908(16) 0.0201(12) Uani 1 1 d G . .
C1B C 0.17566(19) 0.28817(14) 0.1118(2) 0.0229(12) Uani 1 1 d G . .
H1BA H 0.1649 0.2363 0.1109 0.027 Uiso 1 1 calc R . .
C1C C 0.19087(19) 0.32484(18) 0.03593(16) 0.0295(14) Uani 1 1 d G . .
H1CA H 0.1905 0.2981 -0.0169 0.035 Uiso 1 1 calc R . .
C1D C 0.2067(2) 0.40069(19) 0.03731(17) 0.0335(15) Uani 1 1 d G . .
H1DA H 0.2171 0.4258 -0.0145 0.040 Uiso 1 1 calc R . .
C1E C 0.2073(2) 0.43987(14) 0.1146(2) 0.0347(16) Uani 1 1 d G . .
H1EA H 0.2181 0.4917 0.1155 0.042 Uiso 1 1 calc R . .
C1F C 0.1921(2) 0.40320(17) 0.19046(17) 0.0241(13) Uani 1 1 d G . .
H1FA H 0.1925 0.4300 0.2433 0.029 Uiso 1 1 calc R . .
C1G C 0.16209(17) 0.18670(13) 0.2833(2) 0.0198(12) Uani 1 1 d G . .
C1H C 0.22104(15) 0.16402(18) 0.2637(2) 0.0331(15) Uani 1 1 d G . .
H1HA H 0.2507 0.2004 0.2477 0.040 Uiso 1 1 calc R . .
C1I C 0.23658(15) 0.0881(2) 0.2674(3) 0.0412(17) Uani 1 1 d G . .
H1IA H 0.2769 0.0726 0.2539 0.049 Uiso 1 1 calc R . .
C1J C 0.1932(2) 0.03495(14) 0.2907(3) 0.0439(19) Uani 1 1 d G . .
H1JA H 0.2038 -0.0169 0.2932 0.053 Uiso 1 1 calc R . .
C1K C 0.13421(18) 0.05763(16) 0.3104(3) 0.0395(17) Uani 1 1 d G . .
H1KA H 0.1045 0.0213 0.3263 0.047 Uiso 1 1 calc R . .
C1L C 0.11868(14) 0.13351(19) 0.3067(2) 0.0292(14) Uani 1 1 d G . .
H1LA H 0.0784 0.1490 0.3201 0.035 Uiso 1 1 calc R . .
C2A C -0.05136(15) 0.31481(19) 0.3134(2) 0.0216(12) Uani 1 1 d G . .
C2B C -0.08945(19) 0.36161(17) 0.3607(3) 0.0379(16) Uani 1 1 d G . .
H2BA H -0.0785 0.4128 0.3701 0.045 Uiso 1 1 calc R . .
C2C C -0.14355(18) 0.3336(2) 0.3943(3) 0.052(2) Uani 1 1 d G . .
H2CA H -0.1696 0.3656 0.4266 0.062 Uiso 1 1 calc R . .
C2D C -0.15956(16) 0.2588(3) 0.3805(3) 0.0430(17) Uani 1 1 d G . .
H2DA H -0.1965 0.2396 0.4034 0.052 Uiso 1 1 calc R . .
C2E C -0.12148(19) 0.21196(17) 0.3332(3) 0.0445(18) Uani 1 1 d G . .
H2EA H -0.1324 0.1608 0.3238 0.053 Uiso 1 1 calc R . .
C2F C -0.06737(17) 0.23999(18) 0.2997(3) 0.0345(15) Uani 1 1 d G . .
H2FA H -0.0413 0.2080 0.2673 0.041 Uiso 1 1 calc R . .
C2G C -0.00223(18) 0.3703(2) 0.15691(16) 0.0247(13) Uani 1 1 d G . .
C2H C -0.06004(16) 0.3548(2) 0.1252(2) 0.0371(16) Uani 1 1 d G . .
H2HA H -0.0909 0.3369 0.1626 0.044 Uiso 1 1 calc R . .
C2I C -0.07265(16) 0.3656(2) 0.0386(2) 0.050(2) Uani 1 1 d G . .
H2IA H -0.1122 0.3551 0.0169 0.060 Uiso 1 1 calc R . .
C2J C -0.0274(2) 0.3919(2) -0.01624(17) 0.0390(18) Uani 1 1 d G . .
H2JA H -0.0361 0.3993 -0.0754 0.047 Uiso 1 1 calc R . .
C2K C 0.03037(18) 0.4073(2) 0.0155(2) 0.0331(15) Uani 1 1 d G . .
H2KA H 0.0613 0.4253 -0.0220 0.040 Uiso 1 1 calc R . .
C2L C 0.04298(15) 0.3965(2) 0.1021(2) 0.0295(14) Uani 1 1 d G . .
H2LA H 0.0825 0.4071 0.1238 0.035 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
C12 Pt1 C11 83.4(2) . . ?
C12 Pt1 P1 88.82(17) . . ?
C11 Pt1 P1 172.11(19) . . ?
C12 Pt1 S3 175.15(18) . . ?
C11 Pt1 S3 92.88(19) . . ?
P1 Pt1 S3 94.82(5) . . ?
C22 Pt2 C21 84.8(3) . . ?
C22 Pt2 P2 93.43(18) . . ?
C21 Pt2 P2 177.7(2) . . ?
C22 Pt2 S3 172.1(2) . . ?
C21 Pt2 S3 88.89(18) . . ?
P2 Pt2 S3 92.74(5) . . ?
N1 P1 C1A 103.1(2) . . ?
N1 P1 C1G 99.34(19) . . ?
C1A P1 C1G 104.97(16) . . ?
N1 P1 Pt1 121.46(15) . . ?
C1A P1 Pt1 112.47(12) . . ?
C1G P1 Pt1 113.56(13) . . ?
N1 P2 C2A 103.8(2) . . ?
N1 P2 C2G 102.6(2) . . ?
C2A P2 C2G 101.80(19) . . ?
N1 P2 Pt2 112.32(16) . . ?
C2A P2 Pt2 114.77(13) . . ?
C2G P2 Pt2 119.58(13) . . ?
C32 S3 C31 98.6(3) . . ?
C32 S3 Pt1 112.7(2) . . ?
C31 S3 Pt1 115.5(2) . . ?
C32 S3 Pt2 117.0(2) . . ?
C31 S3 Pt2 114.1(2) . . ?
Pt1 S3 Pt2 99.87(5) . . ?
P1 N1 P2 127.4(3) . . ?
C1B C1A C1F 120.0 . . ?
C1B C1A P1 122.42(18) . . ?
C1F C1A P1 116.78(18) . . ?
C1A C1B C1C 120.0 . . ?
C1D C1C C1B 120.0 . . ?
C1C C1D C1E 120.0 . . ?
C1F C1E C1D 120.0 . . ?
C1E C1F C1A 120.0 . . ?
C1H C1G C1L 120.0 . . ?
C1H C1G P1 119.1(2) . . ?
C1L C1G P1 120.6(2) . . ?
C1G C1H C1I 120.0 . . ?
C1H C1I C1J 120.0 . . ?
C1I C1J C1K 120.0 . . ?
C1L C1K C1J 120.0 . . ?
C1K C1L C1G 120.0 . . ?
C2B C2A C2F 120.0 . . ?
C2B C2A P2 116.5(2) . . ?
C2F C2A P2 123.5(2) . . ?
C2C C2B C2A 120.0 . . ?
C2B C2C C2D 120.0 . . ?
C2C C2D C2E 120.0 . . ?
C2F C2E C2D 120.0 . . ?
C2E C2F C2A 120.0 . . ?
C2H C2G C2L 120.0 . . ?
C2H C2G P2 122.4(2) . . ?
C2L C2G P2 117.6(2) . . ?
C2I C2H C2G 120.0 . . ?
C2H C2I C2J 120.0 . . ?
C2K C2J C2I 120.0 . . ?
C2L C2K C2J 120.0 . . ?
C2K C2L C2G 120.0 . . ?
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 C12 2.073(6) . ?
Pt1 C11 2.086(5) . ?
Pt1 P1 2.2765(13) . ?
Pt1 S3 2.3183(16) . ?
Pt2 C22 2.048(6) . ?
Pt2 C21 2.094(5) . ?
Pt2 P2 2.2736(13) . ?
Pt2 S3 2.3415(13) . ?
P1 N1 1.706(5) . ?
P1 C1A 1.832(3) . ?
P1 C1G 1.840(3) . ?
P2 N1 1.708(4) . ?
P2 C2A 1.820(3) . ?
P2 C2G 1.841(3) . ?
S3 C32 1.806(6) . ?
S3 C31 1.810(5) . ?
C1A C1B 1.3900 . ?
C1A C1F 1.3900 . ?
C1B C1C 1.3900 . ?
C1C C1D 1.3900 . ?
C1D C1E 1.3900 . ?
C1E C1F 1.3900 . ?
C1G C1H 1.3900 . ?
C1G C1L 1.3900 . ?
C1H C1I 1.3900 . ?
C1I C1J 1.3900 . ?
C1J C1K 1.3900 . ?
C1K C1L 1.3900 . ?
C2A C2B 1.3900 . ?
C2A C2F 1.3900 . ?
C2B C2C 1.3900 . ?
C2C C2D 1.3900 . ?
C2D C2E 1.3900 . ?
C2E C2F 1.3900 . ?
C2G C2H 1.3900 . ?
C2G C2L 1.3900 . ?
C2H C2I 1.3900 . ?
C2I C2J 1.3900 . ?
C2J C2K 1.3900 . ?
C2K C2L 1.3900 . ?
