#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:11:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179743 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/39/7003949.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_7003949
loop_
_publ_author_name
'Hildebrand, Alexandra'
'Lönnecke, Peter'
'Silaghi-Dumitrescu, Luminita'
'Hey-Hawkins, Evamarie'
_publ_section_title
;
 Tungsten phosphanylarylthiolato complexes
 [W{PhP(2-SC6H4)2-κ3S,S′,P}2] and
 [W{P(2-SC6H4)3-κ4S,S′,S″,P}2]: Synthesis, structures
 and redox chemistry
;
_journal_issue                   34
_journal_name_full               'Dalton Transactions'
_journal_page_first              4639
_journal_paper_doi               10.1039/b801531g
_journal_year                    2008
_chemical_formula_sum            'C18 H15 P S3'
_chemical_formula_weight         358.45
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.567(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.245(2)
_cell_length_b                   7.4264(11)
_cell_length_c                   31.628(5)
_cell_measurement_reflns_used    919
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.65
_cell_volume                     3480.9(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP3 for Windows (L. J. Farrugia,1997)'
_computing_publication_material  'WINGX (L.J. Farrugia,1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick,1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'CCD area detector (Bruker AXS)'
_diffrn_measurement_method       '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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            21495
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.43
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         8718
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ2(Fo2)+(0.0692P)2+0.0000P] where P=(Fo2+2Fc2)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                5153
_reflns_number_total             8718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801531g.txt
_cod_data_source_block           c1659fin
_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_cell_volume        3480.8(9)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7003949
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
S1 S 0.19281(5) 0.51311(11) 0.12629(3) 0.0597(2) Uani 1 1 d D . .
S2 S 0.38533(6) 0.40874(13) 0.03803(3) 0.0638(2) Uani 1 1 d D . .
S3 S 0.54398(5) 0.79661(9) 0.18273(3) 0.0496(2) Uani 1 1 d D . .
S4 S 0.85685(5) -0.05355(10) 0.20315(2) 0.0496(2) Uani 1 1 d D . .
S5 S 0.74848(9) 0.23707(13) 0.05790(4) 0.0987(4) Uani 1 1 d . . .
H5S H 0.8349 0.2403 0.0811 0.148 Uiso 1 1 d R . .
S6 S 1.07185(5) -0.00259(12) 0.10725(3) 0.0582(2) Uani 1 1 d D . .
P1 P 0.40365(4) 0.48028(8) 0.13777(2) 0.03138(15) Uani 1 1 d . . .
P2 P 0.87238(4) -0.08833(9) 0.10618(2) 0.03618(16) Uani 1 1 d . . .
C1 C 0.35566(16) 0.4856(3) 0.18573(8) 0.0346(5) Uani 1 1 d . . .
C2 C 0.26300(17) 0.5145(3) 0.18005(9) 0.0434(6) Uani 1 1 d . . .
C3 C 0.2263(2) 0.5368(4) 0.21595(12) 0.0648(9) Uani 1 1 d . . .
H3A H 0.1638 0.5546 0.2121 0.078 Uiso 1 1 calc R . .
C4 C 0.2810(3) 0.5331(5) 0.25695(13) 0.0778(11) Uani 1 1 d . . .
H4A H 0.2560 0.5515 0.2811 0.093 Uiso 1 1 calc R . .
C5 C 0.3719(2) 0.5027(5) 0.26326(10) 0.0652(9) Uani 1 1 d . . .
H5A H 0.4089 0.4986 0.2916 0.078 Uiso 1 1 calc R . .
C6 C 0.40852(19) 0.4786(4) 0.22808(9) 0.0452(6) Uani 1 1 d . . .
H6A H 0.4708 0.4567 0.2326 0.054 Uiso 1 1 calc R . .
C7 C 0.36464(15) 0.2604(3) 0.11433(8) 0.0339(5) Uani 1 1 d . . .
C8 C 0.35761(16) 0.2315(4) 0.06996(9) 0.0408(6) Uani 1 1 d . . .
C9 C 0.33012(19) 0.0631(4) 0.05220(10) 0.0540(8) Uani 1 1 d . . .
H9 H 0.3249 0.0428 0.0224 0.065 Uiso 1 1 calc R . .
C10 C 0.31070(18) -0.0730(4) 0.07779(12) 0.0584(9) Uani 1 1 d . . .
H10 H 0.2931 -0.1862 0.0654 0.070 Uiso 1 1 calc R . .
C11 C 0.31675(18) -0.0459(4) 0.12153(11) 0.0517(7) Uani 1 1 d . . .
H11 H 0.3029 -0.1395 0.1389 0.062 Uiso 1 1 calc R . .
C12 C 0.34329(16) 0.1195(3) 0.13938(9) 0.0411(6) Uani 1 1 d . . .
H12 H 0.3472 0.1384 0.1692 0.049 Uiso 1 1 calc R . .
C13 C 0.52399(15) 0.4341(3) 0.15971(7) 0.0303(5) Uani 1 1 d . . .
C14 C 0.58323(16) 0.5761(3) 0.17674(8) 0.0345(5) Uani 1 1 d . . .
C15 C 0.67571(17) 0.5453(4) 0.18934(9) 0.0432(6) Uani 1 1 d . . .
H15 H 0.7146 0.6404 0.2010 0.052 Uiso 1 1 calc R . .
C16 C 0.71093(18) 0.3786(4) 0.18501(9) 0.0492(7) Uani 1 1 d . . .
H16 H 0.7736 0.3599 0.1937 0.059 Uiso 1 1 calc R . .
C17 C 0.65451(17) 0.2378(4) 0.16791(10) 0.0484(7) Uani 1 1 d . . .
H17 H 0.6786 0.1234 0.1647 0.058 Uiso 1 1 calc R . .
C18 C 0.56219(16) 0.2663(3) 0.15550(9) 0.0396(6) Uani 1 1 d . . .
H18 H 0.5242 0.1698 0.1439 0.048 Uiso 1 1 calc R . .
C19 C 0.90394(15) -0.2797(3) 0.14348(8) 0.0332(5) Uani 1 1 d . . .
C20 C 0.90062(15) -0.2564(3) 0.18706(8) 0.0349(6) Uani 1 1 d . . .
C21 C 0.93128(17) -0.3929(4) 0.21716(8) 0.0440(6) Uani 1 1 d . . .
H21 H 0.9295 -0.3763 0.2464 0.053 Uiso 1 1 calc R . .
C22 C 0.96407(18) -0.5515(4) 0.20450(9) 0.0465(7) Uani 1 1 d . . .
H22 H 0.9850 -0.6422 0.2251 0.056 Uiso 1 1 calc R . .
C23 C 0.96637(18) -0.5779(4) 0.16164(10) 0.0489(7) Uani 1 1 d . . .
H23 H 0.9876 -0.6871 0.1528 0.059 Uiso 1 1 calc R . .
C24 C 0.93716(17) -0.4419(3) 0.13182(9) 0.0406(6) Uani 1 1 d . . .
H24 H 0.9399 -0.4597 0.1027 0.049 Uiso 1 1 calc R . .
C25 C 0.74998(17) -0.1154(4) 0.08642(8) 0.0408(6) Uani 1 1 d . . .
C26 C 0.6974(2) 0.0320(4) 0.06771(9) 0.0604(9) Uani 1 1 d . . .
C27 C 0.6039(3) 0.0171(6) 0.05554(11) 0.0821(13) Uani 1 1 d . . .
H27 H 0.5690 0.1168 0.0434 0.099 Uiso 1 1 calc R . .
C28 C 0.5621(2) -0.1421(8) 0.06108(11) 0.0871(14) Uani 1 1 d . . .
H28 H 0.4988 -0.1499 0.0529 0.105 Uiso 1 1 calc R . .
C29 C 0.6117(2) -0.2905(6) 0.07855(9) 0.0676(10) Uani 1 1 d . . .
H29 H 0.5831 -0.4002 0.0817 0.081 Uiso 1 1 calc R . .
C30 C 0.70468(18) -0.2749(5) 0.09141(9) 0.0507(7) Uani 1 1 d . . .
H30 H 0.7386 -0.3752 0.1040 0.061 Uiso 1 1 calc R . .
C31 C 0.91753(16) -0.1606(3) 0.06035(8) 0.0362(6) Uani 1 1 d . . .
C32 C 1.00830(17) -0.1233(3) 0.06206(8) 0.0405(6) Uani 1 1 d . . .
C33 C 1.0473(2) -0.1799(4) 0.02866(10) 0.0515(7) Uani 1 1 d . . .
H33 H 1.1087 -0.1577 0.0302 0.062 Uiso 1 1 calc R . .
C34 C 0.9953(2) -0.2688(4) -0.00672(10) 0.0576(8) Uani 1 1 d . . .
H34 H 1.0215 -0.3066 -0.0293 0.069 Uiso 1 1 calc R . .
C35 C 0.9050(2) -0.3033(4) -0.00946(10) 0.0566(8) Uani 1 1 d . . .
H35 H 0.8698 -0.3620 -0.0340 0.068 Uiso 1 1 calc R . .
C36 C 0.86684(19) -0.2506(4) 0.02422(9) 0.0466(7) Uani 1 1 d . . .
H36 H 0.8058 -0.2760 0.0227 0.056 Uiso 1 1 calc R . .
H1S H 0.140(2) 0.616(5) 0.1441(14) 0.164(19) Uiso 1 1 d D . .
H2S H 0.384(3) 0.317(5) 0.0013(9) 0.132(15) Uiso 1 1 d D . .
H3S H 0.4615(18) 0.790(7) 0.1549(13) 0.18(2) Uiso 1 1 d D . .
H4S H 0.870(4) -0.123(8) 0.2434(10) 0.21(2) Uiso 1 1 d D . .
H6S H 1.1518(17) 0.015(6) 0.0982(14) 0.141(16) Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'
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
C1 P1 C7 101.50(11) . . ?
C1 P1 C13 104.41(11) . . ?
C7 P1 C13 100.79(10) . . ?
C31 P2 C25 103.90(11) . . ?
C31 P2 C19 101.06(11) . . ?
C25 P2 C19 103.08(12) . . ?
C6 C1 C2 117.9(2) . . ?
C6 C1 P1 122.82(19) . . ?
C2 C1 P1 118.97(19) . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 S1 120.9(2) . . ?
C1 C2 S1 118.9(2) . . ?
C4 C3 C2 120.0(3) . . ?
C3 C4 C5 120.8(3) . . ?
C6 C5 C4 119.6(3) . . ?
C5 C6 C1 121.5(3) . . ?
C12 C7 C8 118.8(2) . . ?
C12 C7 P1 122.3(2) . . ?
C8 C7 P1 118.9(2) . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 S2 121.8(2) . . ?
C7 C8 S2 119.1(2) . . ?
C10 C9 C8 120.7(3) . . ?
C9 C10 C11 120.8(3) . . ?
C12 C11 C10 119.1(3) . . ?
C11 C12 C7 121.5(3) . . ?
C18 C13 C14 117.4(2) . . ?
C18 C13 P1 122.24(18) . . ?
C14 C13 P1 119.91(18) . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 S3 117.83(19) . . ?
C13 C14 S3 122.05(19) . . ?
C16 C15 C14 121.0(2) . . ?
C15 C16 C17 120.1(3) . . ?
C16 C17 C18 119.5(3) . . ?
C17 C18 C13 121.9(2) . . ?
C24 C19 C20 117.9(2) . . ?
C24 C19 P2 123.83(19) . . ?
C20 C19 P2 118.13(19) . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 S4 120.7(2) . . ?
C19 C20 S4 119.39(19) . . ?
C22 C21 C20 120.7(2) . . ?
C21 C22 C23 120.2(2) . . ?
C22 C23 C24 119.3(3) . . ?
C23 C24 C19 122.1(3) . . ?
C30 C25 C26 117.4(3) . . ?
C30 C25 P2 122.9(2) . . ?
C26 C25 P2 119.5(2) . . ?
C27 C26 C25 120.1(4) . . ?
C27 C26 S5 119.0(3) . . ?
C25 C26 S5 120.9(3) . . ?
C28 C27 C26 120.6(3) . . ?
C27 C28 C29 120.8(3) . . ?
C28 C29 C30 118.6(4) . . ?
C29 C30 C25 122.4(3) . . ?
C36 C31 C32 118.7(2) . . ?
C36 C31 P2 123.6(2) . . ?
C32 C31 P2 117.70(19) . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 S6 121.0(2) . . ?
C31 C32 S6 118.69(19) . . ?
C34 C33 C32 119.5(3) . . ?
C33 C34 C35 121.0(3) . . ?
C34 C35 C36 119.4(3) . . ?
C35 C36 C31 121.0(3) . . ?
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
S1 C2 1.784(3) . ?
S2 C8 1.770(3) . ?
S3 C14 1.769(3) . ?
S4 C20 1.770(3) . ?
S5 C26 1.770(4) . ?
S6 C32 1.771(3) . ?
P1 C1 1.833(2) . ?
P1 C7 1.834(2) . ?
P1 C13 1.835(2) . ?
P2 C31 1.825(2) . ?
P2 C25 1.835(3) . ?
P2 C19 1.837(2) . ?
C1 C6 1.393(4) . ?
C1 C2 1.398(3) . ?
C2 C3 1.388(4) . ?
C3 C4 1.368(5) . ?
C4 C5 1.372(5) . ?
C5 C6 1.368(4) . ?
C7 C12 1.396(3) . ?
C7 C8 1.399(4) . ?
C8 C9 1.394(4) . ?
C9 C10 1.370(4) . ?
C10 C11 1.380(4) . ?
C11 C12 1.373(4) . ?
C13 C18 1.395(3) . ?
C13 C14 1.410(3) . ?
C14 C15 1.391(3) . ?
C15 C16 1.369(4) . ?
C16 C17 1.381(4) . ?
C17 C18 1.386(3) . ?
C19 C24 1.390(3) . ?
C19 C20 1.402(3) . ?
C20 C21 1.394(4) . ?
C21 C22 1.376(4) . ?
C22 C23 1.378(4) . ?
C23 C24 1.382(4) . ?
C25 C30 1.399(4) . ?
C25 C26 1.403(4) . ?
C26 C27 1.391(5) . ?
C27 C28 1.374(6) . ?
C28 C29 1.377(6) . ?
C29 C30 1.385(4) . ?
C31 C36 1.391(4) . ?
C31 C32 1.400(3) . ?
C32 C33 1.393(4) . ?
C33 C34 1.379(4) . ?
C34 C35 1.382(4) . ?
C35 C36 1.384(4) . ?
