The homologous series of 1,1'-ferrocenylenebisdihalophosphanes (C5H4PX2)2Fe (X = F, Cl, Br, I): precursors for the first metallocene bridged bisphosphaalkene.
Moser, Carmen; Orthaber, Andreas; Nieger, Martin; Belaj, Ferdinand; Pietschnig, Rudolf; Dalton transactions (Cambridge, England : 2003)  (2006) 3879–3885; doi:10.1039/b604501d

data_7007390
_publ_section_title
;
 The homologous series of 1,1'-ferrocenylenebisdihalophosphanes
 (C5H4PX2)2Fe (X = F, Cl, Br, I): precursors for the first metallocene
 bridged bisphosphaalkene.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3879
_journal_page_last               3885
_journal_paper_doi               10.1039/b604501d
_journal_year                    2006
_chemical_formula_moiety         'C10 H8 Br4 Fe P2'
_chemical_formula_sum            'C10 H8 Br4 Fe P2'
_chemical_formula_weight         565.59
_chemical_name_common            1,1'-bis(dibromophosphano)ferrocene
_chemical_name_systematic        ' 1,1'-bis(dibromophosphano)ferrocene'
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual edited SHELXL-97 .cif file'
_cell_angle_alpha                90.00
_cell_angle_beta                 119.010(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.647(4)
_cell_length_b                   8.992(2)
_cell_length_c                   13.668(3)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.35
_cell_measurement_theta_min      15.38
_cell_volume                     1466.8(7)
_computing_cell_refinement       'local software'
_computing_data_collection       'local software'
_computing_data_reduction        'local software'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  Stoe
_diffrn_measurement_method       '\w scans'
_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  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            6511
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.83
_diffrn_standards_decay_%        4.2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.116
_exptl_absorpt_correction_T_max  0.3795
_exptl_absorpt_correction_T_min  0.2849
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'Parkin, S., Moezzi, B. and Hope H. (1995) J. Appl. Cryst. 28, 53-56'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.511
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+4.5809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                2709
_reflns_number_total             2882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b604501d.txt
_cod_data_source_block           rp104a_compound_3c
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7007390