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_7109330
_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            'C49.5 H27 Cl3 F10 N4 Pb Pt2 S2'
_chemical_formula_weight         1635.59
_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             2013-01-15T09:44:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                100.356(3)
_cell_angle_beta                 101.793(3)
_cell_angle_gamma                111.777(3)
_cell_formula_units_Z            2
_cell_length_a                   12.3991(3)
_cell_length_b                   13.1073(4)
_cell_length_c                   17.2525(6)
_cell_measurement_reflns_used    25455
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      28.7664
_cell_measurement_theta_min      4.1775
_cell_volume                     2445.98(16)
_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 0.995
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0422834
_diffrn_orient_matrix_UB_12      -0.0565442
_diffrn_orient_matrix_UB_13      -0.0231075
_diffrn_orient_matrix_UB_21      0.0009592
_diffrn_orient_matrix_UB_22      0.0159551
_diffrn_orient_matrix_UB_23      -0.0371065
_diffrn_orient_matrix_UB_31      0.0487074
_diffrn_orient_matrix_UB_32      -0.0153477
_diffrn_orient_matrix_UB_33      -0.0021295
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9235
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         4.19
_exptl_absorpt_coefficient_mu    9.467
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.42671
_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    2.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1526
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
platon (Spek 1995)
;
_refine_diff_density_max         1.822
_refine_diff_density_min         -1.831
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         9235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0258
_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^)+(0.0301P)^2^+11.6395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                8405
_reflns_number_total             9235
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3cc41638k.txt
_cod_data_source_block           1.1.5CH2Cl2
_cod_original_cell_volume        2445.98(13)
_cod_original_formula_sum        'C49.50 H27 Cl3 F10 N4 Pb Pt2 S2'
_cod_database_code               7109330