Synthesis and structural characterization of novel palladium complexes chelated by bulky cobalt-containing phosphine ligands: unusual palladium?cobalt bond formation
Hong, Fung-E; Chang, Chin-Pei; Chang, Yu-Chang; Dalton Transactions  (2003) 3892–; doi:10.1039/b306228g

data_7013287
_publ_section_title
;
 Synthesis and structural characterization of novel palladium complexes
 chelated by bulky cobalt-containing phosphine ligands: unusual
 palladium?cobalt bond formation
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              3892
_journal_paper_doi               10.1039/b306228g
_journal_year                    2003
_chemical_formula_sum            'C56 H44 Cl4 Co2 O5 P4 Pd'
_chemical_formula_weight         1286.85
_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                94.9880(10)
_cell_angle_beta                 100.917(2)
_cell_angle_gamma                101.4100(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1922(8)
_cell_length_b                   13.1178(9)
_cell_length_c                   19.4159(14)
_cell_measurement_reflns_used    7517
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.014
_cell_measurement_theta_min      2.198
_cell_volume                     2720.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15536
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.574474
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         10576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0705P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                8214
_reflns_number_total             10576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306228g.txt
_cod_data_source_block           hong158m
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7013287