#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/65/2206520.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2206520
loop_
_publ_author_name
'Otto, Stefanus'
'Roodt, Andreas'
_publ_section_title
trans-(Isothiocyanato-κN)phenylbis(triphenylphosphine-κP)platinum(II)
_journal_coeditor_code           OM6249
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1545
_journal_page_last               m1547
_journal_paper_doi               10.1107/S1600536805021756
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Pt (C6 H5) (N C S) (C18 H15 P)2]'
_chemical_formula_moiety         'C43 H35 N P2 Pt S'
_chemical_formula_sum            'C43 H35 N P2 Pt S'
_chemical_formula_weight         854.81
_chemical_name_systematic
;
trans-(Isothiocyanato-\kN)phenylbis(triphenylphosphine-\kP)platinum(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 114.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.317(5)
_cell_length_b                   13.762(3)
_cell_length_c                   11.542(2)
_cell_measurement_reflns_used    6384
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.04
_cell_volume                     3666.3(15)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Siemens SMART'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_sigmaI/netI    0.1055
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18254
_diffrn_reflns_theta_full        31.83
_diffrn_reflns_theta_max         31.83
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.003
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      1.525
_exptl_crystal_density_method    'flotation NaI/H~2~O'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.804
_refine_diff_density_min         -1.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         5693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.873
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0278P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                3249
_reflns_number_total             5693
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om6249.cif
_cod_data_source_block           I
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (11
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3666.2(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2206520
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Pt1 0.5000 0.299720(17) 0.2500 0.04227(9) Uani d S 1 Pt
P1 0.40048(4) 0.29251(8) 0.16794(10) 0.0436(2) Uani d . 1 P
S1 0.5000 -0.04715(17) 0.2500 0.1439(13) Uani d S 1 S
C5 0.5000 0.0713(5) 0.2500 0.0640(19) Uani d S 1 C
N1 0.5000 0.1506(4) 0.2500 0.0679(16) Uani d S 1 N
C1 0.5000 0.4464(4) 0.2500 0.0409(13) Uani d S 1 C
C2 0.48204(17) 0.4986(3) 0.1380(4) 0.0564(11) Uani d . 1 C
H2 0.4694 0.4656 0.0610 0.083(4) Uiso calc R 1 H
C3 0.4825(2) 0.5990(4) 0.1382(6) 0.0799(16) Uani d . 1 C
H3 0.4708 0.6323 0.0616 0.083(4) Uiso calc R 1 H
C4 0.5000 0.6503(6) 0.2500 0.093(3) Uani d S 1 C
H4 0.5000 0.7179 0.2500 0.083(4) Uiso calc SR 1 H
C11 0.36091(15) 0.4051(3) 0.1173(4) 0.0456(10) Uani d . 1 C
C12 0.32831(19) 0.4276(4) -0.0086(4) 0.0683(14) Uani d . 1 C
H12 0.3224 0.3812 -0.0713 0.083(4) Uiso calc R 1 H
C13 0.3047(2) 0.5180(5) -0.0408(6) 0.0900(19) Uani d . 1 C
H13 0.2828 0.5326 -0.1258 0.083(4) Uiso calc R 1 H
C14 0.3127(2) 0.5871(5) 0.0492(7) 0.0900(18) Uani d . 1 C
H14 0.2971 0.6489 0.0256 0.083(4) Uiso calc R 1 H
C15 0.3436(2) 0.5652(4) 0.1733(6) 0.0738(14) Uani d . 1 C
H15 0.3487 0.6117 0.2355 0.083(4) Uiso calc R 1 H
C16 0.36715(17) 0.4746(3) 0.2072(4) 0.0557(11) Uani d . 1 C
H16 0.3878 0.4599 0.2928 0.083(4) Uiso calc R 1 H
C21 0.37537(17) 0.2161(3) 0.0288(4) 0.0518(11) Uani d . 1 C
C22 0.33171(19) 0.1480(3) 0.0016(4) 0.0601(12) Uani d . 1 C
H22 0.3131 0.1406 0.0558 0.083(4) Uiso calc R 1 H
C23 0.3158(2) 0.0909(4) -0.1057(5) 0.0847(17) Uani d . 1 C
H23 0.2862 0.0456 -0.1240 0.083(4) Uiso calc R 1 H
C24 0.3430(3) 0.1006(5) -0.1849(6) 0.0949(19) Uani d . 1 C
H24 0.3318 0.0620 -0.2572 0.083(4) Uiso calc R 1 H
C25 0.3863(3) 0.1662(5) -0.1592(6) 0.0918(18) Uani d . 1 C
H25 0.4051 0.1714 -0.2132 0.083(4) Uiso calc R 1 H
C26 0.4028(2) 0.2261(4) -0.0528(5) 0.0743(15) Uani d . 1 C
H26 0.4318 0.2722 -0.0366 0.083(4) Uiso calc R 1 H
C31 0.37101(17) 0.2411(3) 0.2730(4) 0.0465(10) Uani d . 1 C
C32 0.4059(2) 0.1910(3) 0.3796(4) 0.0631(12) Uani d . 1 C
H32 0.4452 0.1840 0.3993 0.083(4) Uiso calc R 1 H
C33 0.3824(3) 0.1508(4) 0.4583(5) 0.0798(15) Uani d . 1 C
H33 0.4059 0.1160 0.5302 0.083(4) Uiso calc R 1 H
C34 0.3250(3) 0.1621(4) 0.4302(6) 0.0799(16) Uani d . 1 C
H34 0.3096 0.1345 0.4831 0.083(4) Uiso calc R 1 H
C35 0.2896(2) 0.2133(4) 0.3256(6) 0.0734(15) Uani d . 1 C
H35 0.2504 0.2207 0.3073 0.083(4) Uiso calc R 1 H
C36 0.31273(18) 0.2532(4) 0.2487(4) 0.0615(12) Uani d . 1 C
H36 0.2891 0.2893 0.1784 0.083(4) Uiso calc R 1 H
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'
P P 0.1023 0.0942 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Pt1 N1 . . 180 y
C1 Pt1 P1 . . 92.47(3) y
N1 Pt1 P1 . . 87.53(3) y
C1 Pt1 P1 . 2_655 92.47(3) ?
N1 Pt1 P1 . 2_655 87.53(3) ?
P1 Pt1 P1 . 2_655 175.06(5) ?
C21 P1 C11 . . 105.43(19) y
C21 P1 C31 . . 106.1(2) y
C11 P1 C31 . . 103.06(18) y
C21 P1 Pt1 . . 108.52(14) y
C11 P1 Pt1 . . 117.65(13) y
C31 P1 Pt1 . . 115.12(14) y
N1 C5 S1 . . 180 y
C5 N1 Pt1 . . 180 y
C2 C1 C2 2_655 . 117.4(6) ?
C2 C1 Pt1 2_655 . 121.3(3) ?
C2 C1 Pt1 . . 121.3(3) ?
C3 C2 C1 . . 121.2(5) ?
C3 C2 H2 . . 119.4 ?
C1 C2 H2 . . 119.4 ?
C4 C3 C2 . . 121.0(6) ?
C4 C3 H3 . . 119.5 ?
C2 C3 H3 . . 119.5 ?
C3 C4 C3 . 2_655 118.2(7) ?
C3 C4 H4 . . 120.9 ?
C3 C4 H4 2_655 . 120.9 ?
C16 C11 C12 . . 118.3(4) ?
C16 C11 P1 . . 118.5(3) ?
C12 C11 P1 . . 123.0(4) ?
C13 C12 C11 . . 119.8(5) ?
C13 C12 H12 . . 120.1 ?
C11 C12 H12 . . 120.1 ?
C14 C13 C12 . . 121.3(5) ?
C14 C13 H13 . . 119.4 ?
C12 C13 H13 . . 119.4 ?
C15 C14 C13 . . 119.4(5) ?
C15 C14 H14 . . 120.3 ?
C13 C14 H14 . . 120.3 ?
C14 C15 C16 . . 120.0(5) ?
C14 C15 H15 . . 120.0 ?
C16 C15 H15 . . 120.0 ?
C15 C16 C11 . . 121.2(4) ?
C15 C16 H16 . . 119.4 ?
C11 C16 H16 . . 119.4 ?
C22 C21 C26 . . 119.3(4) ?
C22 C21 P1 . . 123.6(4) ?
C26 C21 P1 . . 117.1(4) ?
C23 C22 C21 . . 120.0(5) ?
C23 C22 H22 . . 120.0 ?
C21 C22 H22 . . 120.0 ?
C24 C23 C22 . . 120.4(5) ?
C24 C23 H23 . . 119.8 ?
C22 C23 H23 . . 119.8 ?
C25 C24 C23 . . 120.4(5) ?
C25 C24 H24 . . 119.8 ?
C23 C24 H24 . . 119.8 ?
C24 C25 C26 . . 120.6(6) ?
C24 C25 H25 . . 119.7 ?
C26 C25 H25 . . 119.7 ?
C21 C26 C25 . . 119.2(5) ?
C21 C26 H26 . . 120.4 ?
C25 C26 H26 . . 120.4 ?
C32 C31 C36 . . 118.6(4) ?
C32 C31 P1 . . 120.6(3) ?
C36 C31 P1 . . 120.8(3) ?
C31 C32 C33 . . 119.8(5) ?
C31 C32 H32 . . 120.1 ?
C33 C32 H32 . . 120.1 ?
C34 C33 C32 . . 120.0(5) ?
C34 C33 H33 . . 120.0 ?
C32 C33 H33 . . 120.0 ?
C33 C34 C35 . . 121.3(5) ?
C33 C34 H34 . . 119.4 ?
C35 C34 H34 . . 119.4 ?
C36 C35 C34 . . 118.7(5) ?
C36 C35 H35 . . 120.6 ?
C34 C35 H35 . . 120.6 ?
C35 C36 C31 . . 121.5(5) ?
C35 C36 H36 . . 119.2 ?
C31 C36 H36 . . 119.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 C1 . 2.019(6) y
Pt1 N1 . 2.052(6) y
Pt1 P1 . 2.3007(11) y
Pt1 P1 2_655 2.3007(11) ?
P1 C21 . 1.803(4) y
P1 C11 . 1.807(4) y
P1 C31 . 1.809(4) y
S1 C5 . 1.630(8) y
C5 N1 . 1.092(8) y
C1 C2 2_655 1.383(5) ?
C1 C2 . 1.383(5) ?
C2 C3 . 1.381(6) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.375(6) ?
C3 H3 . 0.9300 ?
C4 C3 2_655 1.375(6) ?
C4 H4 . 0.9300 ?
C11 C16 . 1.372(6) ?
C11 C12 . 1.379(5) ?
C12 C13 . 1.364(7) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.361(8) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.355(7) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.368(6) ?
C15 H15 . 0.9300 ?
C16 H16 . 0.9300 ?
C21 C22 . 1.384(6) ?
C21 C26 . 1.387(6) ?
C22 C23 . 1.380(7) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.358(8) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.356(8) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.393(7) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
C31 C32 . 1.370(6) ?
C31 C36 . 1.394(6) ?
C32 C33 . 1.388(7) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.362(7) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.366(7) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.365(6) ?
C35 H35 . 0.9300 ?
C36 H36 . 0.9300 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
P1 Pt1 C1 C2 -71.66(19) y
N1 Pt1 P1 C11 -172.54(15) y
N1 Pt1 P1 C21 -53.05(15) y
N1 Pt1 P1 C31 65.64(15) y
