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_4340814
_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 H26 Cl12 F16 N4 Pb Pt2 S2'
_chemical_formula_weight         2073.64
_chemical_name_common            'Compound X'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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             2014-07-23T14:45:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 106.219(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.025(3)
_cell_length_b                   12.0740(10)
_cell_length_c                   21.3850(10)
_cell_measurement_reflns_used    13428
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     6204.4(10)
_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 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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      -0.0356486
_diffrn_orient_matrix_UB_12      0.0223938
_diffrn_orient_matrix_UB_13      -0.0327988
_diffrn_orient_matrix_UB_21      -0.0548653
_diffrn_orient_matrix_UB_22      -0.0801395
_diffrn_orient_matrix_UB_23      -0.022582
_diffrn_orient_matrix_UB_31      -0.0656613
_diffrn_orient_matrix_UB_32      0.0020349
_diffrn_orient_matrix_UB_33      0.0280354
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12345
_diffrn_reflns_reduction_process
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.32
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    7.878
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.98
_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    2.22
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.07
_refine_diff_density_min         -1.763
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     411
_refine_ls_number_reflns         6336
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.032
_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^)+(0.0281P)^2^+43.3179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                5263
_reflns_number_total             6336
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic501458q_si_003.cif
_cod_data_source_block           6_4CHCl3
_cod_depositor_comments
'Adding full bibliography for 4340810--4340817.cif.'
_cod_original_cell_volume        6204.4(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4340814