"Water-stable boron-iodinated dicarbollide dianions [7,8-nido-C2H2B9I9]2- and [7,8-nido-C2H2B9I8H]2-".
Teixidor, Francesc; Barberà, Gemma; Kivekäs, Raikko; Sillanpää, Reijo; Viñas, Clara; Dalton transactions (Cambridge, England : 2003)  (2007) 1668–1670; doi:10.1039/b701787a

data_7005391
_publ_section_title
;
 "Water-stable boron-iodinated dicarbollide dianions
 [7,8-nido-C2H2B9I9]2- and [7,8-nido-C2H2B9I8H]2-".
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1668
_journal_page_last               1670
_journal_paper_doi               10.1039/b701787a
_journal_year                    2007
_chemical_formula_moiety         'C2 H3 B9 I8 2-, 2(C3 H10 N 1+)'
_chemical_formula_sum            'C8 H23 B9 I8 N2'
_chemical_formula_weight         1259.77
_chemical_name_systematic
;
?
;
_space_group_IT_number           40
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      40
_symmetry_space_group_name_Hall  'A 2 -2a'
_symmetry_space_group_name_H-M   'A m a 2'
_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            4
_cell_length_a                   11.1115(6)
_cell_length_b                   14.8951(8)
_cell_length_c                   17.5202(9)
_cell_measurement_reflns_used    1204
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.682
_cell_measurement_theta_min      2.91
_cell_volume                     2899.7(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowsky & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowsky & Minor, 1997)
;
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_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_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Mok\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6423
_diffrn_reflns_theta_full        25.66
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         3.29
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    8.559
_exptl_absorpt_correction_T_max  0.6013
_exptl_absorpt_correction_T_min  0.1918
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Sheldrick, G.M. (anon) SHELX97 Release 97-2 (1998)
I/sigma threshold for reflections = 5.000
Delta(U)/lambda**2 = 0.000
Highest even order spherical harmonic = 6
Highest odd order spherical harmonic = 3
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.886
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.176
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.44(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2364
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+24.2974P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                1974
_reflns_number_total             2364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701787a.txt
_cod_data_source_block           '[HNMe3]2[3]'
_cod_database_code               7005391
_exptl_absorpt_rmerge_before     0.0914
_exptl_absorpt_rmerge_after      0.0486