#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/83/7008372.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_7008372
loop_
_publ_author_name
'Dilworth, Jonathan R.'
'von Beckh W, Carlo A Maresca'
'Pascu, Sofia I.'
_publ_section_title
;
 Synthesis, structure and catalytic activity of thioether-phosphane
 complexes of Pd(II) and Pt(II).
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2151
_journal_page_last               2161
_journal_paper_doi               10.1039/b502195b
_journal_year                    2005
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C22 H25 P1 Pt1 S1 '
_chemical_formula_sum            'C22 H25 P Pt S'
_chemical_formula_weight         547.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 104.9820(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7885(2)
_cell_length_b                   15.0806(3)
_cell_length_c                   16.1036(4)
_cell_measurement_reflns_used    3755
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     2061.75(8)
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
;
Nonius Kappa CCD
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7962
_diffrn_reflns_theta_full        26.921
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_min         2.701
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.986
_exptl_absorpt_correction_T_max  0.247
_exptl_absorpt_correction_T_min  0.094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.11
_refine_diff_density_min         -1.26
_refine_ls_extinction_coef       95.500
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0168
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.003813
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
1.89 -0.165 1.57
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0289
_refine_ls_wR_factor_gt          0.0268
_refine_ls_wR_factor_ref         0.0268
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                4256
_reflns_number_total             4666
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b502195b.txt
_cod_data_source_block           2
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C22 H25 P1 Pt1 S1 '
_cod_database_code               7008372
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt1 Pt 0.653629(8) 0.334603(5) 0.334515(5) 0.0215 1.0000 Uani . . . . 3 .
S1 S 0.80956(7) 0.38215(4) 0.46824(4) 0.0316 1.0000 Uani . . . . 3 .
P1 P 0.70510(7) 0.46193(4) 0.27288(4) 0.0235 1.0000 Uani . . . . 3 .
C1 C 0.6150(3) 0.21141(16) 0.38634(18) 0.0342 1.0000 Uani . . . . 3 .
C2 C 0.5195(3) 0.28913(19) 0.21774(16) 0.0349 1.0000 Uani . . . . 3 .
C3 C 0.7556(5) 0.32786(19) 0.5562(2) 0.0507 1.0000 Uani . . . . 3 .
C4 C 0.7624(3) 0.49537(16) 0.48257(15) 0.0279 1.0000 Uani . . . . 3 .
C5 C 0.7013(3) 0.52268(17) 0.54977(16) 0.0326 1.0000 Uani . . . . 3 .
C6 C 0.6724(3) 0.61203(19) 0.55953(18) 0.0376 1.0000 Uani . . . . 3 .
C7 C 0.7017(4) 0.67334(17) 0.5018(2) 0.0363 1.0000 Uani . . . . 3 .
C8 C 0.7599(3) 0.64574(18) 0.43358(18) 0.0331 1.0000 Uani . . . . 3 .
C9 C 0.7932(3) 0.55703(16) 0.42362(15) 0.0265 1.0000 Uani . . . . 3 .
C10 C 0.8560(3) 0.52851(16) 0.34901(16) 0.0293 1.0000 Uani . . . . 3 .
C11 C 0.5479(3) 0.54250(16) 0.23583(14) 0.0263 1.0000 Uani . . . . 3 .
C12 C 0.3962(3) 0.52235(16) 0.24040(15) 0.0287 1.0000 Uani . . . . 3 .
C13 C 0.2761(3) 0.58500(19) 0.21684(17) 0.0349 1.0000 Uani . . . . 3 .
C14 C 0.3087(4) 0.66834(17) 0.1884(2) 0.0395 1.0000 Uani . . . . 3 .
C15 C 0.4590(4) 0.6882(2) 0.1824(2) 0.0424 1.0000 Uani . . . . 3 .
C16 C 0.5790(3) 0.62617(18) 0.20634(18) 0.0361 1.0000 Uani . . . . 3 .
C17 C 0.7905(3) 0.44706(16) 0.18193(17) 0.0314 1.0000 Uani . . . . 3 .
C18 C 0.9402(4) 0.4092(2) 0.1970(2) 0.0465 1.0000 Uani . . . . 3 .
C19 C 1.0059(5) 0.3932(3) 0.1285(3) 0.0611 1.0000 Uani . . . . 3 .
C20 C 0.9224(5) 0.4134(2) 0.0455(3) 0.0584 1.0000 Uani . . . . 3 .
C21 C 0.7749(6) 0.4493(3) 0.0303(2) 0.0622 1.0000 Uani . . . . 3 .
C22 C 0.7083(4) 0.4665(2) 0.09843(19) 0.0478 1.0000 Uani . . . . 3 .
H51 H 0.6784 0.4782 0.5909 0.0380 1.0000 Uiso . . . . 3 .
H61 H 0.6302 0.6321 0.6084 0.0450 1.0000 Uiso . . . . 3 .
H71 H 0.6810 0.7377 0.5090 0.0434 1.0000 Uiso . . . . 3 .
H81 H 0.7780 0.6903 0.3912 0.0396 1.0000 Uiso . . . . 3 .
H101 H 0.8822 0.5822 0.3189 0.0357 1.0000 Uiso . . . . 3 .
H102 H 0.9531 0.4920 0.3708 0.0357 1.0000 Uiso . . . . 3 .
H121 H 0.3728 0.4625 0.2608 0.0346 1.0000 Uiso . . . . 3 .
H131 H 0.1671 0.5702 0.2204 0.0428 1.0000 Uiso . . . . 3 .
H141 H 0.2233 0.7138 0.1722 0.0480 1.0000 Uiso . . . . 3 .
H151 H 0.4814 0.7477 0.1607 0.0516 1.0000 Uiso . . . . 3 .
H161 H 0.6878 0.6413 0.2025 0.0445 1.0000 Uiso . . . . 3 .
H181 H 1.0001 0.3937 0.2569 0.0592 1.0000 Uiso . . . . 3 .
H191 H 1.1137 0.3669 0.1394 0.0797 1.0000 Uiso . . . . 3 .
H201 H 0.9700 0.4017 -0.0035 0.0788 1.0000 Uiso . . . . 3 .
H211 H 0.7145 0.4632 -0.0299 0.0803 1.0000 Uiso . . . . 3 .
H221 H 0.6006 0.4931 0.0868 0.0600 1.0000 Uiso . . . . 3 .
H31 H 0.8245 0.3498 0.6119 0.0553 1.0000 Uiso . . . . 3 .
H32 H 0.6431 0.3413 0.5536 0.0553 1.0000 Uiso . . . . 3 .
H33 H 0.7694 0.2623 0.5519 0.0553 1.0000 Uiso . . . . 3 .
H11 H 0.5465 0.1740 0.3403 0.0433 1.0000 Uiso . . . . 3 .
H12 H 0.7182 0.1809 0.4098 0.0433 1.0000 Uiso . . . . 3 .
H13 H 0.5618 0.2207 0.4336 0.0433 1.0000 Uiso . . . . 3 .
H21 H 0.5124 0.3362 0.1732 0.0422 1.0000 Uiso . . . . 3 .
H22 H 0.5696 0.2349 0.2007 0.0422 1.0000 Uiso . . . . 3 .
H23 H 0.4113 0.2742 0.2227 0.0422 1.0000 Uiso . . . . 3 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C ' 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997
0.0030 International_Tables_Vol_IV_Table_2.2B
'P ' 0.0900 0.0950 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 International_Tables_Vol_IV_Table_2.2B
'S ' 0.1100 0.1240 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 International_Tables_Vol_IV_Table_2.2B
'Pt ' -2.3520 8.3880 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837
38.6103 11.6883 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 . Pt1 . P1 . 90.44(2) yes
S1 . Pt1 . C1 . 91.25(8) yes
P1 . Pt1 . C1 . 175.84(7) yes
S1 . Pt1 . C2 . 178.30(8) yes
P1 . Pt1 . C2 . 90.81(8) yes
C1 . Pt1 . C2 . 87.43(11) yes
Pt1 . S1 . C3 . 111.88(11) yes
Pt1 . S1 . C4 . 108.11(7) yes
C3 . S1 . C4 . 102.45(14) yes
Pt1 . P1 . C10 . 111.11(9) yes
Pt1 . P1 . C11 . 119.33(8) yes
C10 . P1 . C11 . 102.00(11) yes
Pt1 . P1 . C17 . 114.76(8) yes
C10 . P1 . C17 . 103.04(11) yes
C11 . P1 . C17 . 104.69(12) yes
Pt1 . C1 . H11 . 109.463 no
Pt1 . C1 . H12 . 109.467 no
H11 . C1 . H12 . 109.469 no
Pt1 . C1 . H13 . 109.471 no
H11 . C1 . H13 . 109.476 no
H12 . C1 . H13 . 109.482 no
Pt1 . C2 . H21 . 109.469 no
Pt1 . C2 . H22 . 109.473 no
H21 . C2 . H22 . 109.475 no
Pt1 . C2 . H23 . 109.468 no
H21 . C2 . H23 . 109.468 no
H22 . C2 . H23 . 109.474 no
S1 . C3 . H31 . 109.463 no
S1 . C3 . H32 . 109.470 no
H31 . C3 . H32 . 109.484 no
S1 . C3 . H33 . 109.461 no
H31 . C3 . H33 . 109.469 no
H32 . C3 . H33 . 109.481 no
S1 . C4 . C5 . 122.3(2) yes
S1 . C4 . C9 . 116.98(19) yes
C5 . C4 . C9 . 120.8(2) yes
C4 . C5 . C6 . 119.7(2) yes
C4 . C5 . H51 . 120.153 no
C6 . C5 . H51 . 120.154 no
C5 . C6 . C7 . 120.1(2) yes
C5 . C6 . H61 . 119.951 no
C7 . C6 . H61 . 119.944 no
C6 . C7 . C8 . 120.1(2) yes
C6 . C7 . H71 . 119.926 no
C8 . C7 . H71 . 119.924 no
C7 . C8 . C9 . 120.8(3) yes
C7 . C8 . H81 . 119.610 no
C9 . C8 . H81 . 119.600 no
C4 . C9 . C8 . 118.5(2) yes
C4 . C9 . C10 . 121.6(2) yes
C8 . C9 . C10 . 119.9(2) yes
C9 . C10 . P1 . 109.59(15) yes
C9 . C10 . H101 . 109.437 no
P1 . C10 . H101 . 109.442 no
C9 . C10 . H102 . 109.440 no
P1 . C10 . H102 . 109.445 no
H101 . C10 . H102 . 109.469 no
P1 . C11 . C12 . 119.63(18) yes
P1 . C11 . C16 . 120.95(19) yes
C12 . C11 . C16 . 119.4(2) yes
C11 . C12 . C13 . 120.5(2) yes
C11 . C12 . H121 . 119.767 no
C13 . C12 . H121 . 119.770 no
C12 . C13 . C14 . 119.7(3) yes
C12 . C13 . H131 . 120.130 no
C14 . C13 . H131 . 120.134 no
C13 . C14 . C15 . 120.0(3) yes
C13 . C14 . H141 . 119.998 no
C15 . C14 . H141 . 119.996 no
C14 . C15 . C16 . 120.4(3) yes
C14 . C15 . H151 . 119.809 no
C16 . C15 . H151 . 119.789 no
C11 . C16 . C15 . 120.0(3) yes
C11 . C16 . H161 . 119.986 no
C15 . C16 . H161 . 119.986 no
P1 . C17 . C18 . 118.4(2) yes
P1 . C17 . C22 . 122.3(2) yes
C18 . C17 . C22 . 119.1(3) yes
C17 . C18 . C19 . 119.9(3) yes
C17 . C18 . H181 . 120.052 no
C19 . C18 . H181 . 120.052 no
C18 . C19 . C20 . 120.2(3) yes
C18 . C19 . H191 . 119.915 no
C20 . C19 . H191 . 119.910 no
C19 . C20 . C21 . 120.1(3) yes
C19 . C20 . H201 . 119.924 no
C21 . C20 . H201 . 119.956 no
C20 . C21 . C22 . 120.3(4) yes
C20 . C21 . H211 . 119.848 no
C22 . C21 . H211 . 119.853 no
C21 . C22 . C17 . 120.4(3) yes
C21 . C22 . H221 . 119.819 no
C17 . C22 . H221 . 119.817 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 . S1 . 2.3460(6) yes
Pt1 . P1 . 2.2603(6) yes
Pt1 . C1 . 2.100(2) yes
Pt1 . C2 . 2.062(2) yes
S1 . C3 . 1.803(4) yes
S1 . C4 . 1.786(2) yes
P1 . C10 . 1.852(2) yes
P1 . C11 . 1.821(2) yes
P1 . C17 . 1.824(2) yes
C1 . H11 . 1.000 no
C1 . H12 . 1.000 no
C1 . H13 . 1.000 no
C2 . H21 . 1.000 no
C2 . H22 . 1.000 no
C2 . H23 . 1.000 no
C3 . H31 . 1.000 no
C3 . H32 . 1.000 no
C3 . H33 . 1.000 no
C4 . C5 . 1.389(4) yes
C4 . C9 . 1.405(4) yes
C5 . C6 . 1.388(4) yes
C5 . H51 . 1.000 no
C6 . C7 . 1.382(4) yes
C6 . H61 . 1.000 no
C7 . C8 . 1.390(4) yes
C7 . H71 . 1.000 no
C8 . C9 . 1.388(4) yes
C8 . H81 . 1.000 no
C9 . C10 . 1.508(3) yes
C10 . H101 . 1.000 no
C10 . H102 . 1.000 no
C11 . C12 . 1.388(3) yes
C11 . C16 . 1.400(3) yes
C12 . C13 . 1.394(3) yes
C12 . H121 . 1.000 no
C13 . C14 . 1.393(4) yes
C13 . H131 . 1.000 no
C14 . C15 . 1.382(5) yes
C14 . H141 . 1.000 no
C15 . C16 . 1.388(4) yes
C15 . H151 . 1.000 no
C16 . H161 . 1.000 no
C17 . C18 . 1.397(4) yes
C17 . C22 . 1.383(4) yes
C18 . C19 . 1.392(5) yes
C18 . H181 . 1.000 no
C19 . C20 . 1.382(6) yes
C19 . H191 . 1.000 no
C20 . C21 . 1.367(6) yes
C20 . H201 . 1.000 no
C21 . C22 . 1.394(4) yes
C21 . H211 . 1.000 no
C22 . H221 . 1.000 no
