From Functional Phospholide Ions to Bifunctional 1,1′-Diphosphaferrocenes
Escobar, Aholibama; Donnadieu, Bruno; Mathey, François; Organometallics 27 (2008) 1887–; doi:10.1021/om7012474

data_4071091
_publ_section_title
;
 From Functional Phospholide Ions to Bifunctional
 1,1&#x2032;-Diphosphaferrocenes
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1887
_journal_paper_doi               10.1021/om7012474
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C9 H8 Fe0.50 O2 P'
_chemical_formula_sum            'C9 H8 Fe0.5 O2 P'
_chemical_formula_weight         207.05
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 96.360(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.796(5)
_cell_length_b                   8.163(6)
_cell_length_c                   16.939(13)
_cell_measurement_reflns_used    718
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.42
_cell_measurement_theta_min      2.42
_cell_volume                     933.9(12)
_computing_cell_refinement       'Bruker APEX 2.02'
_computing_data_collection       'Bruker APEX 2.02'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Ortep3
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir92
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0884
_diffrn_reflns_av_sigmaI/netI    0.0895
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4428
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  0.9931
_exptl_absorpt_correction_T_min  0.8888
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'red orange'
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         1324
_refine_ls_number_restraints     235
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0767
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+13.2858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1873
_refine_ls_wR_factor_ref         0.2058
_reflns_number_gt                871
_reflns_number_total             1324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7012474-file001.cif
_cod_data_source_block           4a
_cod_original_sg_symbol_H-M      ' P 2(1)/n'
_cod_original_formula_sum        'C9 H8 Fe0.50 O2 P'
_cod_database_code               4071091