Different coordination modes of a 1,1',2,2'-ferrocenyltetraphosphine: bi- and tri-dentate behaviour with group 6 and 7 transition metals
André-Bentabet, Emmanuelle; Broussier, Roland; Amardeil, Régine; Hierso, Jean-Cyrille; Richard, Philippe; Fasseur, Dominique; Gautheron, Bernard; Meunier, Philippe; Journal of the Chemical Society, Dalton Transactions  (2002) 2322–; doi:10.1039/b108833p

data_7011189
_publ_section_title
;
 Different coordination modes of a 1,1',2,2'-ferrocenyltetraphosphine:
 bi- and tri-dentate behaviour with group 6 and 7 transition metals
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2322
_journal_paper_doi               10.1039/b108833p
_journal_year                    2002
_chemical_formula_sum            'C76 H70 Fe Mo O3 P4'
_chemical_formula_weight         1306.99
_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     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.899(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.045(3)
_cell_length_b                   17.246(3)
_cell_length_c                   25.762(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.2
_cell_measurement_theta_min      10.5
_cell_volume                     6621(2)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection       'CAD4 EXPRESS'
_computing_data_reduction        XCAD4PC
_computing_molecular_graphics    ORTEP3
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       \w
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.1426
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13744
_diffrn_reflns_theta_full        26.31
_diffrn_reflns_theta_max         26.31
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         13430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1645
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0614P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                7422
_reflns_number_total             13430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108833p.txt
_cod_data_source_block           brou2a
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7011189