[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_4305705
_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_formula_sum            'C58 H36 N2 Pb Pt2'
_chemical_formula_weight         1358.26
_chemical_name_common            ad172
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2bc'
_symmetry_space_group_name_H-M   'P n a a'
_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      2.2
_audit_creation_date             2005-11-28T16:51:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.5149(2)
_cell_length_b                   19.5368(3)
_cell_length_c                   36.8169(7)
_cell_measurement_reflns_used    9101
_cell_measurement_temperature    128.0(10)
_cell_volume                     9001.8(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      128.0(10)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0347055
_diffrn_orient_matrix_UB_12      -0.0393117
_diffrn_orient_matrix_UB_13      0.0127829
_diffrn_orient_matrix_UB_21      0.069296
_diffrn_orient_matrix_UB_22      -0.025478
_diffrn_orient_matrix_UB_23      -0.0003245
_diffrn_orient_matrix_UB_31      0.0194515
_diffrn_orient_matrix_UB_32      0.0206254
_diffrn_orient_matrix_UB_33      0.0239632
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9448
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    9.974
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. SCALEPACK (Otwinowski & Minor, 1997)]
;
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             5088
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.456
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.24
_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     592
_refine_ls_number_reflns         9448
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.114
_refine_ls_R_factor_gt           0.0582
_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^)+(0.0272P)^2^+107.1506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.102
_reflns_number_gt                6191
_reflns_number_total             9448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8006876-file003_2.cif
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4305705