Homoleptic Cadmium and Mercury Compounds of Stanna-closo-dodecaborate
Marius Kirchmann; Klaus Eichele; Lars Wesemann; Inorganic Chemistry 47 (2008) 5988–5991; doi:10.1021/ic800357z

data_4305369
_publ_contact_author             'Lars Wesemann'
_publ_contact_author_address
;
Institut f\"ur Anorganische Chemie
Universit\"at T\"ubingen
Auf der Morgenstelle 18
72076 T\"ubingen
Germany
;
_publ_contact_author_fax         0497071292436
_publ_contact_author_phone       04970712976227
_publ_section_title
;
Homoleptic Cadmium and Mercury Compounds of Stanna-closo-dodecaborate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5988
_journal_page_last               5991
_journal_paper_doi               10.1021/ic800357z
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'B44 H44 Hg Sn4, 8(C3 H10 N), 2(Cl)'
_chemical_formula_sum            'C24 H124 B44 Cl2 Hg N8 Sn4'
_chemical_formula_weight         1747.20
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.9235(16)
_cell_length_b                   14.9235(16)
_cell_length_c                   20.3832(16)
_cell_measurement_temperature    173(2)
_cell_volume                     4539.6(8)
_computing_cell_refinement       'Stoe X-Area 1.26'
_computing_data_collection       'Stoe X-Area 1.26'
_computing_data_reduction        'SToe X-Area 1.26'
_computing_molecular_graphics    'ORTEP 3'
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       \w-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  0.0648
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25889
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         5.72
_exptl_absorpt_coefficient_mu    2.855
_exptl_absorpt_correction_T_max  0.7128
_exptl_absorpt_correction_T_min  0.5292
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Stoe X-Red, X-Shape'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.074
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.043(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0538
_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^)+(0.0671P)^2^+49.5255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                2083
_reflns_number_total             2175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800357z-file001_1.cif
_cod_data_source_block           compound3
_cod_database_code               4305369