Synthesis, Characterization, and Reactivity of Diacetylplatinum(II) and -platinum(IV) Complexes Bearing κ2- and κ3-Coordinated Scorpionate Ligands
Bette, Martin; Rüffer, Tobias; Bruhn, Clemens; Schmidt, Jürgen; Steinborn, Dirk; Organometallics 31 (2012) 3700–; doi:10.1021/om3001907

data_4078279
_publ_section_title
;
 Synthesis, Characterization, and Reactivity of Diacetylplatinum(II) and
 -platinum(IV) Complexes Bearing \k2- and \k3-Coordinated Scorpionate
 Ligands
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              3700
_journal_paper_doi               10.1021/om3001907
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C20 H23 B N6 O2 Pt'
_chemical_formula_weight         585.34
_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                85.422(3)
_cell_angle_beta                 84.808(3)
_cell_angle_gamma                64.466(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1821(4)
_cell_length_b                   9.5744(4)
_cell_length_c                   12.9873(4)
_cell_measurement_reflns_used    9252
_cell_measurement_temperature    105
_cell_measurement_theta_max      25.9998
_cell_measurement_theta_min      2.8218
_cell_volume                     1024.95(8)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      105
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       '\w 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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11981
_diffrn_reflns_theta_full        26.17
_diffrn_reflns_theta_max         26.17
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  6
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    6.875
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.300
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0187
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0243P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0420
_refine_ls_wR_factor_ref         0.0433
_reflns_number_gt                3581
_reflns_number_total             4042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3001907_si_001.cif
_cod_data_source_block           buptbh1
_cod_original_cell_volume        1024.95(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4078279