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_7015291
_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            'C35 H34 Ag2 Cl2 N4 O9 Pt2 S4'
_chemical_formula_weight         1459.72
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.5909(10)
_cell_angle_beta                 68.4364(11)
_cell_angle_gamma                77.4975(10)
_cell_formula_units_Z            2
_cell_length_a                   11.72036(14)
_cell_length_b                   12.36498(16)
_cell_length_c                   15.33482(19)
_cell_measurement_reflns_used    29993
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7517
_cell_measurement_theta_min      4.1461
_cell_volume                     2017.79(5)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_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 0.916
_diffrn_measurement_details
;
1 omega -86.00 10.30 0.9000 15.0000
omega____ theta____ kappa____ phi______ frames
- -19.9615 -37.0000 -120.0000 107

2 omega -91.00 -8.20 0.9000 15.0000
omega____ theta____ kappa____ phi______ frames
- -19.9615 -77.0000 60.0000 92

3 omega -48.00 54.60 0.9000 15.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 -77.0000 -150.0000 114

4 omega -22.00 54.50 0.9000 15.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 -77.0000 120.0000 85

5 omega -11.00 68.20 0.9000 15.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 77.0000 0.0000 88

6 omega -92.00 12.40 0.9000 15.0000
omega____ theta____ kappa____ phi______ frames
- -19.9615 -77.0000 0.0000 116

7 omega -92.00 12.40 0.9000 15.0000
omega____ theta____ kappa____ phi______ frames
- -19.9615 -77.0000 -120.0000 116

8 omega -24.00 23.70 0.9000 15.0000
omega____ theta____ kappa____ phi______ frames
- -19.9615 -99.0000 176.0000 53

9 omega -65.00 25.00 0.9000 15.0000
omega____ theta____ kappa____ phi______ frames
- -19.9615 99.0000 3.0000 100

10 omega 34.00 101.50 0.9000 15.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 179.0000 -180.0000 75

11 omega 34.00 101.50 0.9000 15.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 179.0000 -30.0000 75

12 omega -10.00 95.30 0.9000 15.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 37.0000 -180.0000 117

13 omega -51.00 53.40 0.9000 15.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 -37.0000 -60.0000 116

14 omega 34.00 61.90 0.9000 15.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 179.0000 -120.0000 31

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'w scans'
_diffrn_orient_matrix_UB_11      -0.0169651000
_diffrn_orient_matrix_UB_12      0.0405586000
_diffrn_orient_matrix_UB_13      -0.0307707000
_diffrn_orient_matrix_UB_21      0.0591832000
_diffrn_orient_matrix_UB_22      -0.0180415000
_diffrn_orient_matrix_UB_23      -0.0356834000
_diffrn_orient_matrix_UB_31      -0.0250206000
_diffrn_orient_matrix_UB_32      -0.0384957000
_diffrn_orient_matrix_UB_33      -0.0159208000
_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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43606
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.82
_diffrn_reflns_theta_min         4.15
_exptl_absorpt_coefficient_mu    8.266
_exptl_absorpt_correction_T_max  0.4370
_exptl_absorpt_correction_T_min  0.1773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    2.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         4.166
_refine_diff_density_min         -3.580
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         9647
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+25.7524P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                8420
_reflns_number_total             9647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01451f.txt
_cod_data_source_block           4
_cod_original_cell_volume        2017.79(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015291