A Y-Shaped Tris-N-Heterocyclic Carbene for the Synthesis of Simultaneously Chelate-Monodentate Dipalladium Complexes
Gonell, Sergio; Poyatos, Macarena; Mata, José A.; Peris, Eduardo; Organometallics 30 (2011) 5985–; doi:10.1021/om200820s

data_4065462
_publ_section_title
;
 A Y-Shaped Tris-N-Heterocyclic Carbene for the Synthesis of
 Simultaneously Chelate-Monodentate Dipalladium Complexes
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5985
_journal_paper_doi               10.1021/om200820s
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C18 H21 I4 N7 Pd2, 0.5(C4 H10 O)'
_chemical_formula_sum            'C20 H26 I4 N7 O0.5 Pd2'
_chemical_formula_weight         1092.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.4313(4)
_cell_length_b                   20.7211(7)
_cell_length_c                   19.7639(5)
_cell_measurement_temperature    293(2)
_cell_volume                     6319.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30510
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    5.069
_exptl_absorpt_correction_T_max  0.6056
_exptl_absorpt_correction_T_min  0.4623
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4024
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.872
_refine_diff_density_min         -1.553
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6908
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+44.2261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                5271
_reflns_number_total             6908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200820s_si_002.cif
_cod_data_source_block           str1228
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 

2021-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C40 H52 I8 N14 Pd4'
_cod_original_formula_weight         2185.76
_cod_original_formula_moiety         '2(C18 H21 I4 N7 Pd2), C4 H10 O'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               4065462