Palladium diphenyl-2-pyridylphosphine complexes
Dervisi, Athanasia; Edwards, Peter G.; Newman, Paul D.; Tooze, Robert P.; Coles, Simon J.; Hursthouse, Michael B.; Journal of the Chemical Society, Dalton Transactions  (1998) 3771–; doi:10.1039/a805102j

data_7026994
_publ_section_title
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 Palladium diphenyl-2-pyridylphosphine complexes
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_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3771
_journal_paper_doi               10.1039/a805102j
_journal_year                    1998
_chemical_formula_moiety         Pd2(mu-Ph2Ppy)2(O2CCF3)2
_chemical_formula_sum            'C78 H68 Cl2 N4 O8 P4 Pd4'
_chemical_formula_weight         1809.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 104.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.532(2)
_cell_length_b                   20.159(4)
_cell_length_c                   14.7610(6)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    150(2)
_cell_volume                     3614.5(10)
_computing_cell_refinement       'REFINE in MADNES'
_computing_data_collection       'MADNES (Pflugrath, 1989)'
_computing_data_reduction        ABSURD
_computing_molecular_graphics    SNPI
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'FAST TV Area detector '
_diffrn_measurement_method       ' Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR571 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_av_sigmaI/netI    0.0972
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14885
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       plate
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.956
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.027
_refine_ls_goodness_of_fit_obs   1.130
_refine_ls_hydrogen_treatment    'Riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         5383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_restrained_S_obs      1.130
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_obs          0.0478
_refine_ls_shift/esd_max         0.124
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1143
_refine_ls_wR_factor_obs         0.1067
_reflns_number_observed          4284
_reflns_number_total             5391
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            805102jsup1.cif
_cod_data_source_block           805102J
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '150(2)K' was changed to
'150(2)' - the value should be numeric and without a unit
designator.

'_diffrn_ambient_temperature' value '150(2)K' was
changed to '150(2)' - the value should be numeric and without a unit
designator.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3614.7(10)
_cod_original_sg_symbol_H-M      P2(1)/a
_cod_database_code               7026994