Solvent-induced lone pair activity tuning and vapoluminescence in a Pt2Pb cluster
Jesus R. Berenguer; Elena Lalinde; Antonio Martin; M. Teresa Moreno; Santiago Ruiz; Sergio Sanchez; Hamid R. Shahsavari; Chem.Commun. 49 (2013) 5067–; doi:10.1039/c3cc41638k

data_7109331
_publ_section_title
;
 Solvent-induced lone pair activity tuning and vapoluminescence in a Pt2Pb
 cluster
;
_journal_name_full               Chem.Commun.
_journal_page_first              5067
_journal_paper_doi               10.1039/c3cc41638k
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C55.5 H39 F10 N4 O2.5 Pb Pt2 S2'
_chemical_formula_weight         1653.4
_chemical_name_common            'Compound X'
_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
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-12-05T19:35:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                106.7020(10)
_cell_angle_beta                 95.471(2)
_cell_angle_gamma                98.767(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7618(3)
_cell_length_b                   13.8101(5)
_cell_length_c                   19.2886(7)
_cell_measurement_reflns_used    11372
_cell_measurement_temperature    193.0(10)
_cell_volume                     2684.20(16)
_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      193.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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      -0.0618119
_diffrn_orient_matrix_UB_12      -0.043458
_diffrn_orient_matrix_UB_13      -0.0439634
_diffrn_orient_matrix_UB_21      0.0527137
_diffrn_orient_matrix_UB_22      -0.0548354
_diffrn_orient_matrix_UB_23      -0.007323
_diffrn_orient_matrix_UB_31      -0.0493504
_diffrn_orient_matrix_UB_32      -0.0321037
_diffrn_orient_matrix_UB_33      0.0317504
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10937
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    8.487
_exptl_absorpt_correction_T_max  0.1312
_exptl_absorpt_correction_T_min  0.0825
_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    2.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
platon (Spek 1995)
;
_refine_diff_density_max         1.52
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         10937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0435P)^2^+4.2654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                9644
_reflns_number_total             10937
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3cc41638k.txt
_cod_data_source_block           2.1.5acetone
_cod_original_formula_sum        'C55.50 H39 F10 N4 O2.50 Pb Pt2 S2'
_cod_database_code               7109331