Rational Synthesis and Complexation Behavior of the Bidentate Lewis Acid 1,2-Bis(chloromercury)ferrocene
Venkatasubbaiah, Krishnan; Bats, Jan W.; Rheingold, Arnold L.; Jäkle, Frieder; Organometallics 24 (2005) 6043–; doi:10.1021/om0506567

data_4076147
_publ_section_title
;
 Rational Synthesis and Complexation Behavior of the Bidentate Lewis Acid
 1,2-Bis(chloromercury)ferrocene
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              6043
_journal_paper_doi               10.1021/om0506567
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C45 H37 Cl8 Fe2 Hg4 P'
_chemical_formula_weight         1806.38
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.195(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1136(13)
_cell_length_b                   22.411(3)
_cell_length_c                   21.073(3)
_cell_measurement_temperature    100(2)
_cell_volume                     4776.3(11)
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.644
_diffrn_measured_fraction_theta_max 0.644
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20774
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    13.915
_exptl_absorpt_correction_T_max  0.1673
_exptl_absorpt_correction_T_min  0.0718
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             3320
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         5.666
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                4719
_reflns_number_total             6045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0506567si20050729_044049.cif
_cod_data_source_block           fjak16
_cod_original_cell_volume        4776.4(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4076147