New phospha-palladacycles: efficient catalysts in the formylation of aryl chlorides
Serrano, J. Luis; Pérez, José; García, Luis; Sánchez, Gregorio; García, Joaquín; Tyagi, Kriti; Kapdi, Anant; RSC Advances 2 (2012) 12237–; doi:10.1039/c2ra21770h

data_7238744
_publ_section_title
;
 New phospha-palladacycles: efficient catalysts in the formylation of aryl
 chlorides
;
_journal_issue                   32
_journal_name_full               'RSC Advances'
_journal_page_first              12237
_journal_paper_doi               10.1039/c2ra21770h
_journal_volume                  2
_journal_year                    2012
_chemical_formula_sum            'C53 H54 N2 O5 P2 Pd2'
_chemical_formula_weight         1073.72
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                102.9940(10)
_cell_angle_beta                 92.4610(10)
_cell_angle_gamma                113.4320(10)
_cell_formula_units_Z            2
_cell_length_a                   13.2632(10)
_cell_length_b                   13.7584(10)
_cell_length_c                   15.9030(12)
_cell_measurement_temperature    100(2)
_cell_volume                     2565.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.911
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31383
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         28.63
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  0.9606
_exptl_absorpt_correction_T_min  0.7648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.165
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         12002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1117P)^2^+7.2804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1764
_reflns_number_gt                10883
_reflns_number_total             12002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra21770h.txt
_cod_data_source_block           cpsaccs
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7238744