[Pt]2Pb Trinuclear Systems: Impact of the Anionic Platinum Fragment on the Lead Environment and Photoluminescence
Jesús Rubén Berenguer; Alvaro Díez; Julio Fernández; Juan Forniés; Ana García; Belén Gil; Elena Lalinde; M. Teresa Moreno; Inorganic Chemistry 47 (2008) 7703–7716; doi:10.1021/ic8006876

data_4305704
_publ_section_title
;
[Pt]2Pb Trinuclear Systems: Impact of the Anionic Platinum Fragment on the
Lead Environment and Photoluminescence
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7703
_journal_page_last               7716
_journal_paper_doi               10.1021/ic8006876
_journal_volume                  47
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_formula_sum            'C107.5 H135 Cl7 N2 O2 Pb Pt2'
_chemical_formula_weight         2332.7
_chemical_name_common            jfk118
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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      2.3
_audit_creation_date             2007-10-05T16:32:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.4820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.7743(3)
_cell_length_b                   17.2298(3)
_cell_length_c                   27.3240(4)
_cell_measurement_reflns_used    11564
_cell_measurement_temperature    123.0(10)
_cell_volume                     10507.3(3)
_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, 1997)'
_diffrn_ambient_temperature      123.0(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      0.0421866
_diffrn_orient_matrix_UB_12      0.0127281
_diffrn_orient_matrix_UB_13      -0.0023603
_diffrn_orient_matrix_UB_21      -0.0109592
_diffrn_orient_matrix_UB_22      -0.0044735
_diffrn_orient_matrix_UB_23      -0.0371923
_diffrn_orient_matrix_UB_31      -0.0103807
_diffrn_orient_matrix_UB_32      0.0564492
_diffrn_orient_matrix_UB_33      -0.0024152
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            70294
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.59
_exptl_absorpt_coefficient_mu    4.48
_exptl_absorpt_correction_T_max  0.5486
_exptl_absorpt_correction_T_min  0.4811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4668
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.763
_refine_diff_density_min         -1.688
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.494(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1119
_refine_ls_number_reflns         19586
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0463P)^2^+38.7214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                17257
_reflns_number_total             19586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8006876-file003_1.cif
_cod_data_source_block           complex1_3.5CH2Cl2
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C107.50 H135 Cl7 N2 O2 Pb Pt2'
_cod_database_code               4305704