Remarkably Efficient Hydrolysis of Methylparathion Catalyzed by [2-(2-Pyridyl)phenyl-C,N]palladium(II) Complexes
Kim, Mieock; Picot, Alexandre; Gabbaï, François P.; Inorganic Chemistry 45 (2006) 5600–5606; doi:10.1021/ic0600578

data_4332177
_publ_section_title
;
 Remarkably Efficient Hydrolysis of Methylparathion Catalyzed by
 [2-(2-Pyridyl)phenyl-C,N]palladium(II) Complexes
;
_journal_issue                   14
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5600
_journal_page_last               5606
_journal_paper_doi               10.1021/ic0600578
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C31 H29 N O3 P2 Pd S'
_chemical_formula_weight         663.95
_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                112.91(3)
_cell_angle_beta                 96.39(3)
_cell_angle_gamma                94.58(3)
_cell_formula_units_Z            4
_cell_length_a                   9.0616(18)
_cell_length_b                   17.793(4)
_cell_length_c                   19.315(4)
_cell_measurement_temperature    163(2)
_cell_volume                     2824.8(13)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      163(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0872
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17862
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.330042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.942
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_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         12514
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_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0548
_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^)+(0.0394P)^2^+3.4354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                8767
_reflns_number_total             12514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0600578sup2.cif
_cod_data_source_block           aasad
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'multiscan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2824.9(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332177