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_4076145
_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_moiety         'C10 H8 Cl2 Fe Hg2 . C2 H6 O S'
_chemical_formula_sum            'C12 H14 Cl2 Fe Hg2 O S'
_chemical_formula_weight         734.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.591(12)
_cell_angle_beta                 88.926(15)
_cell_angle_gamma                80.568(18)
_cell_formula_units_Z            2
_cell_length_a                   7.4804(13)
_cell_length_b                   7.7155(13)
_cell_length_c                   13.743(3)
_cell_measurement_reflns_used    124
_cell_measurement_temperature    162(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     780.1(3)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      162(2)
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  SIEMENS_SMART_CCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13959
_diffrn_reflns_theta_full        32.68
_diffrn_reflns_theta_max         32.68
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         247
_exptl_absorpt_coefficient_mu    21.011
_exptl_absorpt_correction_T_max  0.325
_exptl_absorpt_correction_T_min  0.054
_exptl_absorpt_correction_type   'numerical, SHELXTL (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.412
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.250
_refine_ls_extinction_coef       0.0044(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         5086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.240
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0295
_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^)+(0.02P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0631
_reflns_number_gt                4323
_reflns_number_total             5086
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om0506567si20050729_044049.cif
_cod_data_source_block           lerner29
_cod_original_cell_volume        780.1(2)
_cod_database_code               4076145