Synthesis, X-ray Structure, and Reactivity of Phosphine-Substituted Iron Carbonyl Complexes Containingσ-Alkyl−π-Allyl Ligands
Jenny, Titus A.; Huber, Vroni; Ma, Liqian; Raemy, Jacques; Zeller, David; Stoeckli-Evans, Helen; Organometallics 21 (2002) 2504–; doi:10.1021/om010781s

data_4076641
_publ_section_title
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 Synthesis, X-ray Structure, and Reactivity of Phosphine-Substituted Iron
 Carbonyl Complexes Containing\s-Alkyl&#x2212;\p-Allyl Ligands
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2504
_journal_paper_doi               10.1021/om010781s
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C28 H27 Fe O2 P'
_chemical_formula_weight         482.32
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_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
_cell_angle_alpha                94.560(10)
_cell_angle_beta                 99.640(10)
_cell_angle_gamma                91.480(10)
_cell_formula_units_Z            4
_cell_length_a                   10.485(2)
_cell_length_b                   13.337(2)
_cell_length_c                   16.743(3)
_cell_measurement_temperature    193(2)
_cell_volume                     2299.1(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8089
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.749
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0002(3)
_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   1.067
_refine_ls_goodness_of_fit_obs   1.062
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         8080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_restrained_S_obs      1.062
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_obs          0.0428
_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^)+(0.0450P)^2^+2.6493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1089
_refine_ls_wR_factor_obs         0.0974
_reflns_number_observed          6702
_reflns_number_total             8089
_reflns_observed_criterion       2sigma(I)
_cod_data_source_file            om010781s.cif
_cod_data_source_block           compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+2.6493P] 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^)+(0.0450P)^2^+2.6493P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4076641