Bonding and Electronic Structure in Consanguineous and Conjugal Iron and Rhenium sp Carbon Chain Complexes [MC4M']n+: Computational Analyses of the Effect of the Metal
Haijun Jiao; Karine Costuas; John A. Gladysz; Jean-François Halet; Maud Guillemot; Loic Toupet; Frédéric Paul; Claude Lapinte; Journal of the American Chemical Society 125 (2003) 9511–9522; doi:10.1021/ja034619n

data_4114025
_publ_section_title
;
 Bonding and Electronic Structure in Consanguineous and Conjugal Iron and
 Rhenium sp Carbon Chain Complexes [MC4M']n+: Computational Analyses of
 the Effect of the Metal
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9511
_journal_page_last               9522
_journal_paper_doi               10.1021/ja034619n
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C76.25 H78.5 Cl0.5 Fe2 P4'
_chemical_formula_weight         1248.20
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.269(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0040(10)
_cell_length_b                   18.397(5)
_cell_length_c                   25.620(4)
_cell_measurement_temperature    293(2)
_cell_volume                     6473(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            14598
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.611
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       block
_exptl_crystal_F_000             2626
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     826
_refine_ls_number_reflns         14020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.657
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+2.9137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                9309
_reflns_number_total             14020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja034619nsi20030425_082936.cif
_cod_data_source_block           fm
_cod_original_formula_sum        'C76.25 H78.50 Cl0.50 Fe2 P4'
_cod_database_code               4114025