A Comparative Study of the Chelating Ability of the −N(R)−(CH2)n−CO−N(R)2Framework in σ-Aryl Palladium(II) Complexes Derived from 2-Iodoanilines and 2-Iodobenzylamines. Synthesis of New Types of Terdentate [C,N,O] Pd(II) Complexes and C,N-Bridged Binuclear Pd(II) Compounds
Solé, Daniel; Díaz, Sandra; Solans, Xavier; Font-Bardia, Mercè; Organometallics 25 (2006) 1995–; doi:10.1021/om051014m

data_4074935
_publ_section_title
;
 A Comparative Study of the Chelating Ability of the
 &#x2212;N(R)&#x2212;(CH2)n&#x2212;CO&#x2212;N(R)2Framework in \s-Aryl
 Palladium(II) Complexes Derived from 2-Iodoanilines and
 2-Iodobenzylamines. Synthesis of New Types of Terdentate [C,N,O] Pd(II)
 Complexes and C,N-Bridged Binuclear Pd(II) Compounds
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1995
_journal_paper_doi               10.1021/om051014m
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C18 H21 I N2 O Pd'
_chemical_formula_weight         514.67
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 94.89
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.418(4)
_cell_length_b                   12.549(4)
_cell_length_c                   15.614(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1838.6(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.819
_diffrn_measured_fraction_theta_max 0.819
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13101
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    2.694
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.254
_refine_ls_extinction_coef       0.0074(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.305
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3764
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.306
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0597P)^2^+0.0612P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                3594
_reflns_number_total             3764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om051014msi20051124_052913.cif
_cod_data_source_block           sojm80a
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4074935