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_4340815
_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            'C49 H28 F16 N4 O Pb Pt2 S2'
_chemical_formula_weight         1654.24
_chemical_name_systematic
;
 ?
;
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
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_audit_conform_dict_version      2.4
_audit_creation_date             2013-09-12T12:29:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                110.064(3)
_cell_angle_beta                 106.667(3)
_cell_angle_gamma                96.519(3)
_cell_formula_units_Z            2
_cell_length_a                   11.3814(4)
_cell_length_b                   14.8392(4)
_cell_length_c                   16.1301(4)
_cell_measurement_reflns_used    32264
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      28.8205
_cell_measurement_theta_min      4.1527
_cell_volume                     2382.43(15)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.9
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0392093
_diffrn_orient_matrix_UB_12      0.0444225
_diffrn_orient_matrix_UB_13      0.0373469
_diffrn_orient_matrix_UB_21      -0.0538556
_diffrn_orient_matrix_UB_22      0.0141187
_diffrn_orient_matrix_UB_23      0.0093805
_diffrn_orient_matrix_UB_31      0.0065383
_diffrn_orient_matrix_UB_32      -0.0238518
_diffrn_orient_matrix_UB_33      0.031827
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51579
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.88
_diffrn_reflns_theta_min         4.16
_exptl_absorpt_coefficient_mu    9.577
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.46195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         11270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0202
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0193P)^2^+2.9087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.043
_refine_ls_wR_factor_ref         0.0442
_reflns_number_gt                10380
_reflns_number_total             11270
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic501458q_si_003.cif
_cod_data_source_block           6_acetone
_cod_depositor_comments
'Adding full bibliography for 4340810--4340817.cif.'
_cod_original_cell_volume        2382.43(12)
_cod_database_code               4340815