Photophysical Responses in Pt2Pb Clusters Driven by Solvent Interactions and Structural Changes in the Pb(II) Environment.
Berenguer, Jesús R; Lalinde, Elena; Martín, Antonio; Moreno, M. Teresa; Ruiz, Santiago; Sánchez, Sergio; Shahsavari, Hamid R.; Inorganic chemistry 53 (2014) 8770–8785; doi:10.1021/ic501458q

data_4340813
_publ_section_title
;
 Photophysical Responses in Pt2Pb Clusters Driven by Solvent Interactions
 and Structural Changes in the Pb(II) Environment.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8770
_journal_page_last               8785
_journal_paper_doi               10.1021/ic501458q
_journal_volume                  53
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C44 H24 F10 N4 Pb1 Pt2 S2, 2(C1 H1 Cl3)'
_chemical_formula_sum            'C46 H26 Cl6 F10 N4 Pb Pt2 S2'
_chemical_formula_weight         1698.9
_chemical_name_common            'Compound X'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2013-11-14T12:33:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                79.130(2)
_cell_angle_beta                 85.227(3)
_cell_angle_gamma                61.443(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6330(3)
_cell_length_b                   13.0439(5)
_cell_length_c                   17.2434(8)
_cell_measurement_reflns_used    10424
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     2450.89(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.10869E-2
_diffrn_orient_matrix_UB_12      -0.113279E-1
_diffrn_orient_matrix_UB_13      0.589786E-1
_diffrn_orient_matrix_UB_21      -0.894005E-1
_diffrn_orient_matrix_UB_22      0.511176E-1
_diffrn_orient_matrix_UB_23      -0.1424E-3
_diffrn_orient_matrix_UB_31      -0.113524E-1
_diffrn_orient_matrix_UB_32      -0.714406E-1
_diffrn_orient_matrix_UB_33      0.29938E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11133
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.33
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    9.61
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.245
_refine_diff_density_min         -2.128
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       0.00044(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         11133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+20.1961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.09
_reflns_number_gt                9039
_reflns_number_total             11133
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic501458q_si_003.cif
_cod_data_source_block           5_2CHCl3
_cod_depositor_comments
'Adding full bibliography for 4340810--4340817.cif.'
_cod_original_cell_volume        2450.89(16)
_cod_database_code               4340813