A Stable Doubly Hydrogen-Bridged Butterfly-Shaped Diborane(4) Compound
Yoshiaki Shoji; Tsukasa Matsuo; Daisuke Hashizume; Hiroyuki Fueno; Kazuyoshi Tanaka; Kohei Tamao; Journal of the American Chemical Society 132 (2010) 8258–8260; doi:10.1021/ja102913g

data_4102570
_publ_section_title
;
 A Stable Doubly Hydrogen-Bridged Butterfly-Shaped Diborane(4) Compound
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8258
_journal_page_last               8260
_journal_paper_doi               10.1021/ja102913g
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C64 H108 B2 Li2 O2'
_chemical_formula_sum            'C64 H108 B2 Li2 O2'
_chemical_formula_weight         945.00
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.8440(2)
_cell_length_b                   18.8816(1)
_cell_length_c                   30.8966(3)
_cell_measurement_reflns_used    10936
_cell_measurement_temperature    100
_cell_measurement_theta_max      34.1618
_cell_measurement_theta_min      1.8326
_cell_volume                     11576.54(17)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'Beamline Scheduling Software'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 19.4932
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'Jupiter210 (1x1 bin mode)'
_diffrn_measurement_device_type
;
SPring-8 high throughput protein goniometer
;
_diffrn_measurement_method       \w-scan
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Si(1 1 1)'
_diffrn_radiation_source         'SPring-8 BL26B1 bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_sigmaI/netI    0.0921
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            72427
_diffrn_reflns_theta_full        28.81
_diffrn_reflns_theta_max         28.81
_diffrn_reflns_theta_min         1.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'reddish purple'
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4192
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         10396
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0527
_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^)+(0.0923P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                5900
_reflns_number_total             10396
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja102913g_si_002.cif
_cod_data_source_block           dianion
_cod_database_code               4102570