Heterodi- and Heterotrimetallic Compounds Containing Five-Membered Rings and σ(Pd−Csp2,ferrocene) Bonds. X-ray Crystal Structure of themeso-Form of [Pd2{Fe[(η5-C5H3)−C(CH3)N−C6H5]}2Cl2(PPh3)2]
Bosque, Ramon; López, Concepción; Solans, Xavier; Font-Bardia, Mercè; Organometallics 18 (1999) 1267–; doi:10.1021/om980834e

data_4089712
_publ_section_title
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 Heterodi- and Heterotrimetallic Compounds Containing Five-Membered Rings
 and \s(Pd&#x2212;Csp2,ferrocene) Bonds. X-ray Crystal Structure of
 themeso-Form of
 [Pd2{Fe[(\h5-C5H3)&#x2212;C(CH3)N&#x2212;C6H5]}2Cl2(PPh3)2]
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_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1267
_journal_paper_doi               10.1021/om980834e
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C62 H52 Cl2 Fe N2 P2 Pd2'
_chemical_formula_weight         1226.55
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                 90.130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8267(13)
_cell_length_b                   14.3970(10)
_cell_length_c                   20.126(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2847.3(6)
_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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            6735
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.066
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             1240
_refine_diff_density_max         1.935
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.0003(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   1.050
_refine_ls_goodness_of_fit_obs   1.067
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_restrained_S_obs      1.067
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_obs          0.0548
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0990P)^2^+0.1314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1520
_refine_ls_wR_factor_obs         0.1374
_reflns_number_observed          5778
_reflns_number_total             6498
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om980834e.cif
_cod_data_source_block           chcc6
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0990P)^2^+0.1314P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0990P)^2^+0.1314P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4089712