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_4340811
_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_formula_sum            'C50.9 H23.8 Cl1.8 F16 N4 Pb Pt2 S2'
_chemical_formula_weight         1720.6646
_chemical_name_common            'Compound X'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_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             2013-09-11T14:57:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 118.915(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.4445(7)
_cell_length_b                   19.6760(6)
_cell_length_c                   25.1616(6)
_cell_measurement_reflns_used    12307
_cell_measurement_temperature    173.0(10)
_cell_volume                     10593.3(5)
_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_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0147579
_diffrn_orient_matrix_UB_12      -0.045951
_diffrn_orient_matrix_UB_13      0.0183703
_diffrn_orient_matrix_UB_21      0.028666
_diffrn_orient_matrix_UB_22      0.0216476
_diffrn_orient_matrix_UB_23      0.0398982
_diffrn_orient_matrix_UB_31      -0.0338323
_diffrn_orient_matrix_UB_32      -0.0017023
_diffrn_orient_matrix_UB_33      0.0114938
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9988
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    8.613
_exptl_absorpt_correction_T_max  0.2346
_exptl_absorpt_correction_T_min  0.2039
_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    2.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6112
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
platon (Spek 1995)
;
_refine_diff_density_max         1.007
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         9988
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0221P)^2^+123.0652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                8243
_reflns_number_total             9988
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic501458q_si_003.cif
_cod_data_source_block           4_0.9CH2Cl2
_cod_depositor_comments
'Adding full bibliography for 4340810--4340817.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4340811