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_4317402
_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            'C90 H115 Cl2 Fe O6 P2 Rh'
_chemical_formula_weight         1584.42
_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
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 93.070(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            4
_cell_length_a                   19.462(2)
_cell_length_b                   36.482(4)
_cell_length_c                   12.1240(10)
_cell_measurement_temperature    293(2)
_cell_volume                     8595.8(15)
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11197
_diffrn_reflns_theta_max         54.54
_diffrn_reflns_theta_min         6.56
_exptl_absorpt_coefficient_mu    4.213
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_F_000             3352
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.079
_refine_ls_goodness_of_fit_obs   1.164
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         9532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.461
_refine_ls_restrained_S_obs      1.164
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_obs          0.0568
_refine_ls_shift/esd_max         5.773
_refine_ls_shift/esd_mean        0.284
_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         0.2328
_refine_ls_wR_factor_obs         0.1515
_reflns_number_observed          7226
_reflns_number_total             10591
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010750p_1.cif
_cod_data_source_block           us42
_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^)+(0.1000P)^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_database_code               4317402