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_4324930
_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
'4(C8 H20 N), C2 H1.39 B22 F22 Hg O0.70, C2 B22 F22 Hg O0.30 H0.71'
_chemical_formula_sum            'C36 H82 B44 F44 Hg2 N4 O'
_chemical_formula_weight         2299.88
_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                 92.366(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3347(5)
_cell_length_b                   32.344(3)
_cell_length_c                   22.6802(11)
_cell_measurement_reflns_used    8293
_cell_measurement_temperature    107(2)
_cell_measurement_theta_max      27.2759
_cell_measurement_theta_min      3.2879
_cell_volume                     8307.7(9)
_computing_cell_refinement
;
CrysAlisPro Version 1.171.33.52 (Oxford Diffraction Ltd., 2009)

;
_computing_data_collection
;
CrysAlisPro Version 1.171.33.52 (Oxford Diffraction Ltd., 2009)
;
_computing_data_reduction
;
CrysAlisPro Version 1.171.33.52 (Oxford Diffraction Ltd., 2009)
;
_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      107(2)
_diffrn_detector_area_resol_mean 16.2711
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29335
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    3.829
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87770
_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    1.839
_exptl_crystal_description       block
_exptl_crystal_F_000             4440
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.486
_refine_diff_density_min         -1.556
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1313
_refine_ls_number_reflns         14356
_refine_ls_number_restraints     184
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0887P)^2^+1.7287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1573
_reflns_number_gt                9848
_reflns_number_total             14356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200330d_si_003.cif
_cod_data_source_block           '[Et4N]4[{Hg(closo-1-CB11F11)2}2(OH2)]'
_cod_original_cell_volume        8307.8(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4324930