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_7015292
_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            'C38 H35 Ag Cl N5 O4 Pt2 S4'
_chemical_formula_weight         1287.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 96.398(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.9857(2)
_cell_length_b                   12.3660(2)
_cell_length_c                   14.5156(4)
_cell_measurement_reflns_used    12893
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7455
_cell_measurement_theta_min      4.2298
_cell_volume                     1959.65(7)
_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 0.993
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_details
;
1 omega 61.00 102.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 179.0000 -180.0000 41

2 omega -9.00 78.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 77.0000 -180.0000 87

3 omega -22.00 81.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 -14.0000 -83.0000 103

4 omega -102.00 -32.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- -19.9615 179.0000 30.0000 70

5 omega -102.00 -32.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- -19.9615 179.0000 150.0000 70

6 omega -10.00 96.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 37.0000 -30.0000 106

7 omega 34.00 62.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 179.0000 60.0000 28

8 omega -10.00 96.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 37.0000 90.0000 106

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0430169000
_diffrn_orient_matrix_UB_12      0.0425032000
_diffrn_orient_matrix_UB_13      -0.0089861000
_diffrn_orient_matrix_UB_21      -0.0486768000
_diffrn_orient_matrix_UB_22      -0.0376182000
_diffrn_orient_matrix_UB_23      0.0004184000
_diffrn_orient_matrix_UB_31      -0.0002104000
_diffrn_orient_matrix_UB_32      0.0082333000
_diffrn_orient_matrix_UB_33      0.0483530000
_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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21819
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.81
_diffrn_reflns_theta_min         4.24
_exptl_absorpt_coefficient_mu    7.946
_exptl_absorpt_correction_T_max  0.6062
_exptl_absorpt_correction_T_min  0.1920
_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            yellow
_exptl_crystal_density_diffrn    2.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.016
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.162
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         8890
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                7524
_reflns_number_total             8890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01451f.txt
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7015292