Mononuclear Platinum(II) Complexes Incorporating κ2-Carboxylate Ligands: Synthesis, Structure, and Reactivity
Marc-Etienne Moret; Sebastian F. Keller; J. Chris Slootweg; Peter Chen; Inorganic Chemistry 48 (2009) 6972–6978; doi:10.1021/ic900677c

data_4302726
_publ_section_title
;
Mononuclear Platinum(II) Complexes Incorporating \k2-Carboxylate Ligands:
Synthesis, Structure, and Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6972
_journal_page_last               6978
_journal_paper_doi               10.1021/ic900677c
_journal_volume                  48
_journal_year                    2009
_chemical_compound_source        'LOC ETH Zurich'
_chemical_formula_moiety         'C38 H56 F6 O4 P2 Pt2 '
_chemical_formula_sum            'C38 H56 F6 O4 P2 Pt2'
_chemical_formula_weight         1142.978
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 98.0311(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7931(2)
_cell_length_b                   26.3620(5)
_cell_length_c                   16.3319(4)
_cell_measurement_reflns_used    98863
_cell_measurement_temperature    223
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.425
_cell_volume                     4174.98(16)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'SIR97(Altomare et al., J. Appl. Cryst.,1999)'
_diffrn_measured_fraction_theta_full 0.880
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.04130
_diffrn_orient_matrix_UB_12      -0.01575
_diffrn_orient_matrix_UB_13      -0.09317
_diffrn_orient_matrix_UB_21      -0.03137
_diffrn_orient_matrix_UB_22      0.01839
_diffrn_orient_matrix_UB_23      0.01080
_diffrn_orient_matrix_UB_31      0.02070
_diffrn_orient_matrix_UB_32      0.05141
_diffrn_orient_matrix_UB_33      -0.02743
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.09
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23104
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    6.834
_exptl_absorpt_correction_T_max  0.090
_exptl_absorpt_correction_T_min  0.048
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2224.0
_exptl_crystal_size_max          .27
_exptl_crystal_size_mid          .06
_exptl_crystal_size_min          .05
_refine_diff_density_max         1.630
_refine_diff_density_min         -1.569
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0591
_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^)+ (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1746
_reflns_number_gt                6943
_reflns_number_total             8435
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900677c_si_002_2.cif
_cod_data_source_block           c171208
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        4175.0(2)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C38 H56 F6 O4 P2 Pt2 '
_cod_database_code               4302726