Ferrocene Bis(phosphonite)s: Synthesis and Characterization of a Novel Class of Sterically Congested Ligands1
Sai P. Shum; Stephen D. Pastor; Grety Rihs; Inorganic Chemistry 41 (2002) 127–131; doi:10.1021/ic010750p

data_4317403
_publ_section_title
;
 Ferrocene Bis(phosphonite)s: Synthesis and Characterization of a Novel
 Class of Sterically Congested Ligands1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              127
_journal_page_last               131
_journal_paper_doi               10.1021/ic010750p
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C82 H120 Fe O8 P2'
_chemical_formula_weight         1351.15
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 102.08(2)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            4
_cell_length_a                   33.419(6)
_cell_length_b                   10.6780(10)
_cell_length_c                   22.684(6)
_cell_measurement_temperature    293(2)
_cell_volume                     7915(3)
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8297
_diffrn_reflns_theta_max         74.25
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    2.171
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_F_000             2448
_refine_diff_density_max         1.425
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.049
_refine_ls_goodness_of_fit_obs   2.373
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         6660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.092
_refine_ls_restrained_S_obs      2.373
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_obs          0.0810
_refine_ls_shift/esd_max         -1.744
_refine_ls_shift/esd_mean        0.195
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2525
_refine_ls_wR_factor_obs         0.2061
_reflns_number_observed          4773
_reflns_number_total             8074
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010750p_2.cif
_cod_data_source_block           us41s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^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^)+(0.1000P)^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        7915.5(26)
_cod_database_code               4317403