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_4324929
_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 14146'
_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         'C4 H3 B22 F22 Hg N, 2(C8 H20 N) '
_chemical_formula_sum            'C20 H43 B22 F22 Hg N3'
_chemical_formula_weight         1181.98
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 131.437(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.6852(19)
_cell_length_b                   16.0034(7)
_cell_length_c                   11.2335(13)
_cell_measurement_reflns_used    7301
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      27.1769
_cell_measurement_theta_min      3.4834
_cell_volume                     2248.7(8)
_computing_cell_refinement
;
CrysAlisPro Version 1.171.33.52 (Oxford Diffraction Ltd., 2009)

;
_computing_data_collection
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CrysAlisPro Version 1.171.33.52 (Oxford Diffraction Ltd., 2009)
;
_computing_data_reduction
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CrysAlisPro Version 1.171.33.52 (Oxford Diffraction Ltd., 2009)
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_computing_molecular_graphics    'Diamond 3.1f (Brandenburg, 1999-2010)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 16.2711
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7689
_diffrn_reflns_theta_full        27.25
_diffrn_reflns_theta_max         27.25
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    3.539
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.792
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.221(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4276
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0595
_reflns_number_gt                4271
_reflns_number_total             4276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200330d_si_002.cif
_cod_data_source_block           '[Et4N]2[Hg(closo-1-CB11F11)2NCMe]'
_cod_original_sg_symbol_H-M      'C m'
_cod_database_code               4324929