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_4076146
_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         'C20 H16 Cl5 Fe2 Hg4 . C16 H36 N'
_chemical_formula_sum            'C36 H52 Cl5 Fe2 Hg4 N'
_chemical_formula_weight         1590.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 99.354(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8089(18)
_cell_length_b                   22.226(4)
_cell_length_c                   10.107(2)
_cell_measurement_reflns_used    118
_cell_measurement_temperature    161(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     2174.2(7)
_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      161(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_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  0.0852
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32673
_diffrn_reflns_theta_full        30.10
_diffrn_reflns_theta_max         30.10
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         653
_exptl_absorpt_coefficient_mu    15.052
_exptl_absorpt_correction_T_max  0.479
_exptl_absorpt_correction_T_min  0.074
_exptl_absorpt_correction_type   'numerical, SHELXTL (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.089
_refine_diff_density_min         -2.555
_refine_diff_density_rms         0.267
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.010(7)
_refine_ls_extinction_coef       0.00022(5)
_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   1.303
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         11103
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.303
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.03P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                9653
_reflns_number_total             11103
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om0506567si20050729_044049.cif
_cod_data_source_block           lerner28
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4076146