Spectral and Structural Characterization of Amidate-Bridged Platinum−Thallium Complexes with Strong Metal−Metal Bonds
Chen, Wanzhi; Liu, Fenghui; Matsumoto, Kazuko; Autschbach, Jochen; Le Guennic, Boris; Ziegler, Tom; Maliarik, Mikhail; Glaser, Julius; Inorganic Chemistry 45 (2006) 4526–4536; doi:10.1021/ic051678o

data_4331855
_publ_section_title
;
 Spectral and Structural Characterization of Amidate-Bridged
 Platinum&#x2212;Thallium Complexes with Strong Metal&#x2212;Metal Bonds
;
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4526
_journal_page_last               4536
_journal_paper_doi               10.1021/ic051678o
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C48 H124 N24 O36 Pt4 Tl3'
_chemical_formula_weight         3007.18
_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_creation_method           SHELXL-97
_cell_angle_alpha                62.989(6)
_cell_angle_beta                 75.275(6)
_cell_angle_gamma                72.367(6)
_cell_formula_units_Z            1
_cell_length_a                   11.546(4)
_cell_length_b                   16.706(6)
_cell_length_c                   17.045(6)
_cell_measurement_reflns_used    3100
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.454
_cell_measurement_theta_min      2.666
_cell_volume                     2765.1(17)
_computing_cell_refinement       'Bruker SMARTT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_sigmaI/netI    0.1128
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12463
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    9.468
_exptl_absorpt_correction_T_max  0.1921
_exptl_absorpt_correction_T_min  0.1363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1423
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         5.286
_refine_diff_density_min         -3.835
_refine_diff_density_rms         0.436
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         9456
_refine_ls_number_restraints     1139
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1413P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1965
_refine_ls_wR_factor_ref         0.2334
_reflns_number_gt                5990
_reflns_number_total             9456
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051678osup1.cif
_cod_data_source_block           no
_cod_original_cell_volume        2764.9(17)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4331855