Salts of the Lewis-Acidic Dianion [Hg(closo-1-CB11F11)2]2-: Coordination of Acetonitrile and Water
Alexander Himmelspach; Manfred Zähres; Maik Finze; Inorganic Chemistry 50 (2011) 3186–3188; doi:10.1021/ic200330d

data_4324931
_publ_contact_author_address
;    Institut f\"ur Anorganische Chemie und Strukturchemie II
     Heinrich Heine Universit\"at D\"usseldorf
     Universit\"atsstrasse 1
     D-40225 D\"usseldorf
     Germany
;
_publ_contact_author_email       maik.finze@uni-duesseldorf.de
_publ_contact_author_fax         '049 211 81 14133'
_publ_contact_author_name        'Maik Finze'
_publ_contact_author_phone       '049 211 81 13144'
_publ_section_title
;
 Salts of the Lewis-Acidic Dianion [Hg(closo-1-CB11F11)2]2-: Coordination
 of Acetonitrile and Water
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3186
_journal_page_last               3188
_journal_paper_doi               10.1021/ic200330d
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C7 H5 B11 F11 Hg, C8 H20 N'
_chemical_formula_sum            'C15 H25 B11 F11 Hg N'
_chemical_formula_weight         747.86
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 103.561(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.2173(19)
_cell_length_b                   10.1441(5)
_cell_length_c                   21.4090(16)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.96
_cell_volume                     5112.8(6)
_computing_cell_refinement       'CELL (Stoe & Cie, 1996)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1996)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 1996)'
_computing_molecular_graphics    'Diamond3.1 (Crystal Impact GbR, 2006)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f-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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10610
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    6.110
_exptl_absorpt_correction_T_max  0.0570
_exptl_absorpt_correction_T_min  0.0171
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED 1.20 (Stoe & Cie, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.061
_refine_diff_density_min         -2.136
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0456P)^2^+9.8596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                2666
_reflns_number_total             4350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200330d_si_004.cif
_cod_data_source_block           '[Et4N][1-(PhHg)-closo-1-CB11F11]'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4324931