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_7026995
_publ_section_title
;
 Palladium diphenyl-2-pyridylphosphine complexes
;
_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(OAc)2
_chemical_formula_sum            'C19.25 H14 Cl0.5 F3 N O2 P Pd'
_chemical_formula_weight         503.41
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 108.53(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.413(9)
_cell_length_b                   20.703(10)
_cell_length_c                   15.580(9)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    120(2)
_cell_volume                     3796(5)
_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      120(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  0.0689
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16331
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.436
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.059
_refine_ls_goodness_of_fit_obs   1.092
_refine_ls_hydrogen_treatment    'Riding model'
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         9628
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_restrained_S_obs      1.092
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_obs          0.0438
_refine_ls_shift/esd_max         -0.071
_refine_ls_shift/esd_mean        0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0598P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1112
_refine_ls_wR_factor_obs         0.1078
_reflns_number_observed          8930
_reflns_number_total             9636
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            805102jsup1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '120(2)K' was changed to
'120(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^)+(0.0598P)^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^)+(0.0598P)^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        3796.3(40)
_cod_original_sg_symbol_H-M      P2(1)
_cod_original_formula_sum        'C19.25 H14 Cl0.50 F3 N O2 P Pd'
_cod_database_code               7026995