Multi-centre, hydrogen and dihydrogen bonds in lithium closo-hydroborate obtained from liquid ammonia
Panda, Monalisa; Hofmann, Kathrin; Prosenc, Marc H.; Albert, Barbara; Dalton Transactions  (2008) 3956–3958; doi:10.1039/b804766a

data_7004250
_publ_section_title
;
 Multi-centre, hydrogen and dihydrogen bonds in lithium
 closo-hydroborate obtained from liquid ammonia
;
_journal_issue                   30
_journal_name_full               'Dalton Transactions'
_journal_page_first              3956
_journal_page_last               3958
_journal_paper_doi               10.1039/b804766a
_journal_year                    2008
_chemical_formula_moiety         'B6 H6, 10(H3 N), 2(Li)'
_chemical_formula_sum            'B6 H36 Li2 N10'
_chemical_formula_weight         255.10
_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                 95.371(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.483(1)
_cell_length_b                   11.871(2)
_cell_length_c                   10.605(2)
_cell_measurement_reflns_used    7580
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      44.83
_cell_measurement_theta_min      1.29
_cell_volume                     937.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0807
_diffrn_reflns_av_sigmaI/netI    0.0969
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            65525
_diffrn_reflns_theta_full        44.83
_diffrn_reflns_theta_max         44.83
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.903
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.110
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.783
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         7580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.783
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                3016
_reflns_number_total             7580
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804766a.txt
_cod_data_source_block           '[Li(NH3)4]2B6H6*2NH3'
_cod_database_code               7004250