A comparative study of the reactivity of the σ(Pd‒Csp2, ferrocene) and σ(Pd‒Csp2, biphenyl) bonds in cyclopalladated complexes derived from [Fe(η5-C5H5)(η5-C5H4CHNC6H4C6H5-2)]
Benito, Mónica; López, Concepción; Morvan, Xavier; Solans, Xavier; Font-Bardía, Mercè; Journal of the Chemical Society, Dalton Transactions  (2000) 4470–; doi:10.1039/b007537j

data_7010270
_publ_section_title
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 A comparative study of the reactivity of the
 \s(Pd--Csp2,&#x2005;ferrocene) and \s(Pd--Csp2,&#x2005;biphenyl) bonds
 in cyclopalladated complexes derived from
 [Fe(\h5-C5H5)(\h5-C5H4CH&#xE006;NC6H4C6H5-2)]
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_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4470
_journal_paper_doi               10.1039/b007537j
_journal_year                    2000
_chemical_formula_sum            'C35 H38 Cl Fe N Pd'
_chemical_formula_weight         670.36
_chemical_name_systematic
;
 ?
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_space_group_IT_number           88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   34.337(5)
_cell_length_b                   34.337(5)
_cell_length_c                   11.335(2)
_cell_measurement_temperature    293(2)
_cell_volume                     13364(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1210
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9299
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    1.074
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             5504
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.00002(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.958
_refine_ls_goodness_of_fit_obs   1.044
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         9245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.326
_refine_ls_restrained_S_obs      1.044
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_obs          0.0365
_refine_ls_shift/esd_max         0.067
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1397
_refine_ls_wR_factor_obs         0.0780
_reflns_number_observed          4770
_reflns_number_total             9299
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b007537j.txt
_cod_data_source_block           chbc6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0332P)^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^)+(0.0332P)^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        13364.3(36)
_cod_database_code               7010270