Insertion Reactions into Pd-O and Pd-N Bonds: Preparation of Alkoxycarbonyl, Carbonato, Carbamato, Thiocarbamate, and Thioureide Complexes of Palladium(II)
José Ruiz; M. Teresa Martínez; Félix Florenciano; Venancio Rodríguez; Gregorio López; José Pérez; Penny A. Chaloner; Peter B. Hitchcock; Inorganic Chemistry 42 (2003) 3650–3661; doi:10.1021/ic0300058

data_4313706
_publ_section_title
;
 Insertion Reactions into Pd-O and Pd-N Bonds: Preparation of
 Alkoxycarbonyl, Carbonato, Carbamato, Thiocarbamate, and Thioureide
 Complexes of Palladium(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3650
_journal_page_last               3661
_journal_paper_doi               10.1021/ic0300058
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C14 H19 F5 N2 O2 Pd'
_chemical_formula_weight         448.7
_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_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.37(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.792(2)
_cell_length_b                   13.370(3)
_cell_length_c                   11.498(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      7
_cell_volume                     1801.6(6)
_computing_structure_refinement  MolEN
_computing_structure_solution    SHELXS-86
_diffrn_ambient_temperature      293(2)
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3469
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_exptl_absorpt_coefficient_mu    1.07
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    0.941
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         +1.02
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.5
_refine_ls_R_factor_all          0.054
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          0.03
_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
_reflns_number_gt                2464
_reflns_number_total             3311
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0300058_1.cif
_cod_data_source_block           complex8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'PSI-scan'
changed to 'psi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1801.5(6)
_cod_database_code               4313706