Synthesis, structure and polymerization behaviour of borane adducts of a phosphorus-bridged [1]ferrocenophane, [(η-C5H4)2FePPh]
Evans, Chris E. B.; Lough, Alan J.; Grondey, Hiltrud; Manners, Ian; New Journal of Chemistry 24 (2000) 447–; doi:10.1039/b000935k

data_7051273
_publ_section_title
;
 Synthesis, structure and polymerization behaviour of borane adducts of
 a phosphorus-bridged [1]ferrocenophane, [(\h-C5H4)2FePPh]
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              447
_journal_paper_doi               10.1039/b000935k
_journal_volume                  24
_journal_year                    2000
_chemical_formula_sum            'C36 H90 P4 Ru2'
_chemical_formula_weight         849.10
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.7419(3)
_cell_length_b                   16.3501(4)
_cell_length_c                   24.7136(5)
_cell_measurement_temperature    100(2)
_cell_volume                     8785.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(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     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            10826
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         4.10
_exptl_absorpt_coefficient_mu    0.855
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3632
_refine_diff_density_max         1.395
_refine_diff_density_min         -1.518
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         10826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                7392
_reflns_number_total             10826
_reflns_threshold_expression     2sigma(I)
_cod_data_source_file            b000935k.txt
_cod_data_source_block           k98177a
_cod_original_formula_sum        'C36 H6 H84 P4 Ru2'
_cod_database_code               7051273