Diacetylplatinum(II) Complexes with κ2-Coordinated Tris(pyridyl)methanol and Tris(pyridyl)methyl Ether Ligands: Structural Insight into the Ligand Dynamics in Solution
Bette, Martin; Kluge, Tim; Schmidt, Jürgen; Steinborn, Dirk; Organometallics 32 (2013) 2216–; doi:10.1021/om400091h

data_4080572
_publ_section_title
;
 Diacetylplatinum(II) Complexes with \k2-Coordinated Tris(pyridyl)methanol
 and Tris(pyridyl)methyl Ether Ligands: Structural Insight into the Ligand
 Dynamics in Solution
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2216
_journal_paper_doi               10.1021/om400091h
_journal_volume                  32
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_sum            'C21 H21 N3 O3 Pt'
_chemical_formula_weight         558.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1635(3)
_cell_length_b                   13.7797(6)
_cell_length_c                   17.8650(7)
_cell_measurement_reflns_used    11598
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      1.5
_cell_volume                     2009.64(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  IPDS2T
_diffrn_measurement_method       'area detector'
_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  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11935
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    7.008
_exptl_absorpt_correction_T_max  0.47252
_exptl_absorpt_correction_T_min  0.26429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0260P)^2^+0.0306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0558
_reflns_number_gt                4395
_reflns_number_total             4757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400091h_si_002.cif
_cod_data_source_block           c:\xray\i2t0223\i2t0223
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               4080572