#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:39:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179856 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/52/7015289.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_7015289
loop_
_publ_author_name
'Forniés, Juan'
'Sicilia, Violeta'
'Casas, José M'
'Martín, Antonio'
'López, José A'
'Larraz, Carmen'
'Borja, Pilar'
'Ovejero, Carmen'
_publ_section_title
;
 Pt-Ag clusters and their neutral mononuclear Pt(II) starting
 complexes: structural and luminescence studies.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2898
_journal_page_last               2912
_journal_paper_doi               10.1039/c0dt01451f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C16 H14 N2 Pt S2'
_chemical_formula_weight         493.50
_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                 96.384(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.99202(17)
_cell_length_b                   9.5990(2)
_cell_length_c                   22.4903(6)
_cell_measurement_reflns_used    11472
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8050
_cell_measurement_theta_min      4.1887
_cell_volume                     1500.11(6)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_details
;
1 omega 17.00 49.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- -19.9615 77.0000 90.0000 32

2 omega -50.00 33.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- -19.9615 77.0000 -180.0000 83

3 omega -11.00 92.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 77.0000 -30.0000 103

4 omega -11.00 95.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 77.0000 90.0000 106

5 omega 34.00 102.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 179.0000 0.0000 68

6 omega -6.00 93.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 67.0000 -106.0000 99

7 omega 34.00 59.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 179.0000 -150.0000 25

8 omega -51.00 54.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 -37.0000 -30.0000 105

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0724124178
_diffrn_orient_matrix_UB_12      -0.0107711012
_diffrn_orient_matrix_UB_13      0.0242634682
_diffrn_orient_matrix_UB_21      0.0129436568
_diffrn_orient_matrix_UB_22      0.0731193419
_diffrn_orient_matrix_UB_23      0.0029084316
_diffrn_orient_matrix_UB_31      -0.0710086942
_diffrn_orient_matrix_UB_32      0.0023811307
_diffrn_orient_matrix_UB_33      0.0202092179
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            16113
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.81
_diffrn_reflns_theta_min         4.20
_exptl_absorpt_coefficient_mu    9.625
_exptl_absorpt_correction_T_max  0.2915
_exptl_absorpt_correction_T_min  0.1102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.430
_refine_diff_density_min         -1.413
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0370P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0571
_reflns_number_gt                3107
_reflns_number_total             3615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01451f.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7015289
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
Pt Pt -0.002098(17) 0.156751(13) 0.071803(6) 0.01726(6) Uani 1 1 d . . .
S1 S 0.08952(13) 0.23983(10) -0.02085(4) 0.0249(2) Uani 1 1 d . . .
S2 S -0.24609(13) 0.30229(10) 0.03497(4) 0.02284(19) Uani 1 1 d . . .
N1 N 0.2181(4) 0.0243(3) 0.10083(13) 0.0174(6) Uani 1 1 d . . .
N2 N -0.1856(4) 0.4119(3) -0.07217(14) 0.0260(7) Uani 1 1 d . . .
C1 C -0.0938(5) 0.1001(4) 0.14944(15) 0.0182(7) Uani 1 1 d . . .
C2 C -0.2512(5) 0.1414(3) 0.17750(17) 0.0207(7) Uani 1 1 d . . .
H2 H -0.3386 0.2074 0.1583 0.025 Uiso 1 1 calc R . .
C3 C -0.2850(5) 0.0879(4) 0.23365(17) 0.0217(7) Uani 1 1 d . . .
H3 H -0.3953 0.1180 0.2512 0.026 Uiso 1 1 calc R . .
C4 C -0.1617(5) -0.0070(3) 0.26376(17) 0.0214(7) Uani 1 1 d . . .
H4 H -0.1878 -0.0424 0.3015 0.026 Uiso 1 1 calc R . .
C5 C 0.0035(5) -0.0511(3) 0.23823(15) 0.0175(7) Uani 1 1 d . . .
C6 C 0.1453(5) -0.1473(3) 0.26618(17) 0.0204(7) Uani 1 1 d . . .
H6 H 0.1282 -0.1853 0.3042 0.025 Uiso 1 1 calc R . .
C7 C 0.3026(5) -0.1849(3) 0.23935(17) 0.0207(7) Uani 1 1 d . . .
H7 H 0.3932 -0.2481 0.2591 0.025 Uiso 1 1 calc R . .
C8 C 0.3340(5) -0.1307(3) 0.18190(17) 0.0183(7) Uani 1 1 d . . .
C9 C 0.4928(5) -0.1643(3) 0.15101(18) 0.0235(8) Uani 1 1 d . . .
H9 H 0.5882 -0.2279 0.1677 0.028 Uiso 1 1 calc R . .
C10 C 0.5075(5) -0.1037(4) 0.09641(18) 0.0254(8) Uani 1 1 d . . .
H10 H 0.6129 -0.1260 0.0749 0.031 Uiso 1 1 calc R . .
C11 C 0.3690(5) -0.0101(4) 0.07275(17) 0.0241(8) Uani 1 1 d . . .
H11 H 0.3822 0.0312 0.0350 0.029 Uiso 1 1 calc R . .
C12 C 0.1988(4) -0.0369(3) 0.15470(15) 0.0172(7) Uani 1 1 d . . .
C13 C 0.0328(5) 0.0031(3) 0.18195(15) 0.0168(7) Uani 1 1 d . . .
C14 C -0.1230(5) 0.3316(4) -0.02690(17) 0.0224(8) Uani 1 1 d . . .
C15 C -0.0736(6) 0.4350(4) -0.12248(17) 0.0290(9) Uani 1 1 d . . .
H15A H 0.0465 0.3818 -0.1162 0.043 Uiso 1 1 calc R . .
H15B H -0.0440 0.5344 -0.1253 0.043 Uiso 1 1 calc R . .
H15C H -0.1484 0.4044 -0.1596 0.043 Uiso 1 1 calc R . .
C16 C -0.3679(6) 0.4867(4) -0.07428(19) 0.0332(9) Uani 1 1 d . . .
H16A H -0.4463 0.4460 -0.0452 0.050 Uiso 1 1 calc R . .
H16B H -0.4368 0.4794 -0.1145 0.050 Uiso 1 1 calc R . .
H16C H -0.3429 0.5850 -0.0645 0.050 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'
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
C1 Pt N1 81.69(12) . . ?
C1 Pt S2 100.57(10) . . ?
N1 Pt S2 177.39(8) . . ?
C1 Pt S1 175.34(10) . . ?
N1 Pt S1 102.76(8) . . ?
S2 Pt S1 75.01(3) . . ?
C14 S1 Pt 85.80(13) . . ?
C14 S2 Pt 88.46(13) . . ?
C11 N1 C12 118.5(3) . . ?
C11 N1 Pt 127.6(2) . . ?
C12 N1 Pt 113.9(2) . . ?
C14 N2 C16 121.9(3) . . ?
C14 N2 C15 121.9(3) . . ?
C16 N2 C15 116.2(3) . . ?
C2 C1 C13 115.6(3) . . ?
C2 C1 Pt 131.9(3) . . ?
C13 C1 Pt 112.5(2) . . ?
C1 C2 C3 121.7(3) . . ?
C4 C3 C2 121.6(3) . . ?
C3 C4 C5 119.6(3) . . ?
C13 C5 C4 117.6(3) . . ?
C13 C5 C6 117.8(3) . . ?
C4 C5 C6 124.6(3) . . ?
C7 C6 C5 121.7(3) . . ?
C6 C7 C8 121.1(3) . . ?
C12 C8 C9 117.6(3) . . ?
C12 C8 C7 117.7(3) . . ?
C9 C8 C7 124.7(3) . . ?
C10 C9 C8 119.0(3) . . ?
C9 C10 C11 120.0(3) . . ?
N1 C11 C10 122.5(3) . . ?
N1 C12 C8 122.4(3) . . ?
N1 C12 C13 115.6(3) . . ?
C8 C12 C13 122.0(3) . . ?
C5 C13 C12 119.7(3) . . ?
C5 C13 C1 123.9(3) . . ?
C12 C13 C1 116.3(3) . . ?
N2 C14 S1 124.9(3) . . ?
N2 C14 S2 124.3(3) . . ?
S1 C14 S2 110.7(2) . . ?
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
Pt C1 2.001(3) . ?
Pt N1 2.047(3) . ?
Pt S2 2.2878(9) . ?
Pt S1 2.3843(9) . ?
S1 C14 1.720(4) . ?
S2 C14 1.738(4) . ?
N1 C11 1.330(4) . ?
N1 C12 1.366(4) . ?
N2 C14 1.313(5) . ?
N2 C16 1.459(5) . ?
N2 C15 1.463(5) . ?
C1 C2 1.386(5) . ?
C1 C13 1.429(5) . ?
C2 C3 1.407(5) . ?
C3 C4 1.379(5) . ?
C4 C5 1.411(5) . ?
C5 C13 1.404(5) . ?
C5 C6 1.447(5) . ?
C6 C7 1.361(5) . ?
C7 C8 1.432(5) . ?
C8 C12 1.397(5) . ?
C8 C9 1.411(5) . ?
C9 C10 1.373(5) . ?
C10 C11 1.383(5) . ?
C12 C13 1.424(4) . ?
