Functionalization of Cp4Fe4(CO)4: Contrasts and Comparisons with Ferrocene
Mark D. Westmeyer; Mark A. Massa; Thomas B. Rauchfuss; Scott R. Wilson; Journal of the American Chemical Society 120 (1998) 114–123; doi:10.1021/ja972557t

data_4116662
_publ_section_title
;
 Functionalization of Cp4Fe4(CO)4: Contrasts and Comparisons with
 Ferrocene
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              114
_journal_page_last               123
_journal_paper_doi               10.1021/ja972557t
_journal_volume                  120
_journal_year                    1998
_chemical_formula_sum            'C49 H40 Fe8 O9'
_chemical_formula_weight         1219.61
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 110.752(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.471(3)
_cell_length_b                   9.5138(8)
_cell_length_c                   15.0487(13)
_cell_measurement_temperature    198(2)
_cell_measurement_theta_min      2.54
_cell_volume                     4079.5(6)
_computing_cell_refinement       'CAD4 (Enraf-Nonius)'
_computing_data_collection       'CAD4 (Enraf-Nonius)'
_computing_data_reduction        'CAD4 (Enraf-Nonius) PROFILE (Coppens, 1972)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1971)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       'omega-theta scan profiles'
_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  0.0878
_diffrn_reflns_av_sigmaI/netI    0.0984
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4075
_diffrn_reflns_theta_max         19.99
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    2.824
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_description       platy
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.008
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.164
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.303
_refine_ls_goodness_of_fit_obs   1.318
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2461
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.338
_refine_ls_restrained_S_obs      1.314
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_obs          0.0880
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+198.5524P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1850
_refine_ls_wR_factor_obs         0.1657
_reflns_number_observed          2089
_reflns_number_total             2487
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja972557t_2.cif
_cod_data_source_block           w53yln
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+198.5524P] 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^)+(0.0000P)^2^+198.5524P] 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               4116662