Pt-Ag clusters and their neutral mononuclear Pt(II) starting complexes: structural and luminescence studies.
Forniés, Juan; Sicilia, Violeta; Casas, José M; Martín, Antonio; López, José A; Larraz, Carmen; Borja, Pilar; Ovejero, Carmen; Dalton transactions (Cambridge, England : 2003) 40 (2011) 2898–2912; doi:10.1039/c0dt01451f

data_7015289
_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       '\w 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/[\s^2^(Fo^2^)+(0.0370P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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