Platinum(II) Complexes Containing Quaternized Nitrogen Ligands: Synthesis, Stability, and Evaluation as Catalysts for Methane and Benzene H/D Exchange
Villalobos, Janette M.; Hickman, Amanda J.; Sanford, Melanie S.; Organometallics 29 (2010) 257–; doi:10.1021/om900889k

data_4067355
_publ_section_title
;
 Platinum(II) Complexes Containing Quaternized Nitrogen Ligands:
 Synthesis, Stability, and Evaluation as Catalysts for Methane and Benzene
 H/D Exchange
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              257
_journal_paper_doi               10.1021/om900889k
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C10 H12 Cl N4 O Pt S, F6 P'
_chemical_formula_sum            'C10 H12 Cl F6 N4 O P Pt S'
_chemical_formula_weight         611.81
_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                89.924(2)
_cell_angle_beta                 73.190(2)
_cell_angle_gamma                76.363(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2567(12)
_cell_length_b                   9.6582(12)
_cell_length_c                   10.1176(13)
_cell_measurement_temperature    85(2)
_cell_volume                     839.31(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART-APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            50231
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    8.808
_exptl_absorpt_correction_T_max  0.3797
_exptl_absorpt_correction_T_min  0.2565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
  Blessing, R. Acta Cryst. (1995) A51 33-38. 
  Sheldrick, G.  TWINABS  (Version 2008/4), Bruker AXS scaling and 
  corrections for twinned crystals University of Gottingen, Germany 2009. 
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.884
_refine_diff_density_min         -1.638
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         8075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+3.8672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                7812
_reflns_number_total             8075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900889k_si_001.cif
_cod_data_source_block           jmv41
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4067355