Lightest Borohydride Probed by Synchrotron X-ray Diffraction: Experiment Calls for a New Theoretical Revision
Filinchuk, Yaroslav; Chernyshov, Dmitry; Cerny, Radovan; Journal of Physical Chemistry C 112 (2008) 10579–; doi:10.1021/jp8025623

data_1504403
_publ_section_title
;
 Lightest Borohydride Probed by Synchrotron X-ray Diffraction: Experiment
 Calls for a New Theoretical Revision
;
_journal_issue                   28
_journal_name_full               'Journal of Physical Chemistry C'
_journal_page_first              10579
_journal_paper_doi               10.1021/jp8025623
_journal_volume                  112
_journal_year                    2008
_chemical_formula_sum            'B H4 Li'
_chemical_formula_weight         21.78
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   4.3228(10)
_cell_length_b                   4.3228(10)
_cell_length_c                   7.0368(10)
_cell_measurement_temperature    535(2)
_cell_volume                     113.88(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      535(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71118
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            767
_diffrn_reflns_theta_full        23.67
_diffrn_reflns_theta_max         23.67
_diffrn_reflns_theta_min         7.97
_exptl_absorpt_coefficient_mu    0.030
_exptl_crystal_density_diffrn    0.953
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             36
_refine_diff_density_max         0.034
_refine_diff_density_min         -0.049
_refine_diff_density_rms         0.012
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -7(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         80
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0642
_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^)+(0.1328P)^2^+0.0031P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1874
_refine_ls_wR_factor_ref         0.1919
_reflns_number_gt                71
_reflns_number_total             80
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp8025623-file003.cif
_cod_data_source_block           libh4_ht_automar
_cod_depositor_comments
;

2019-04-23
Wrong Z value fixed.                 miguel
;
_cod_original_formula_sum        'H4 B Li'
_cod_original_formula_units_Z    3
_cod_database_code               1504403