Synthesis and Single Crystal Structure of Sodium Octahydrotriborate, NaB3H8.
Dunbar, Andrew C.; Macor, Joseph A.; Girolami, Gregory S.; Inorganic chemistry 53 (2014) 822–826; doi:10.1021/ic402127x

data_4337144
_publ_section_title
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 Synthesis and Single Crystal Structure of Sodium Octahydrotriborate,
 NaB3H8.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              822
_journal_page_last               826
_journal_paper_doi               10.1021/ic402127x
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'B3 H8 Na'
_chemical_formula_weight         63.48
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_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                   7.8497(3)
_cell_length_b                   5.8106(2)
_cell_length_c                   4.5754(2)
_cell_measurement_temperature    173(2)
_cell_volume                     208.691(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            3243
_diffrn_reflns_theta_full        67.51
_diffrn_reflns_theta_max         67.51
_diffrn_reflns_theta_min         7.62
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.010
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             68
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.212
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.108
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.25(6)
_refine_ls_extinction_coef       0.054(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         398
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0220
_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^)+(0.0418P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0502
_reflns_number_gt                395
_reflns_number_total             398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402127x_si_001.cif
_cod_data_source_block           bc14o_31face
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
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_cod_original_sg_symbol_H-M      Pmn2(1)
_cod_database_code               4337144