Metal Tetrahydridoborates and Tetrahydridoborato Metalates. 23.1 Amine Solvates of Lithium and Sodium Tetrahydridoborate
Hans-Hermann Giese; Tassilo Habereder; Heinrich Nöth; Werner Ponikwar; Steffen Thomas; Marcus Warchhold; Inorganic Chemistry 38 (1999) 4188–4196; doi:10.1021/ic990205c

data_4322458
_publ_contact_author
;
      Heinrich N\"oth
      Institut f\"ur anorganische Chemie
      Universit\"at M\"unchen
      Meiserstr. 1
      80333 M\"unchen
      Bundesrepublik Deutschland
;
_publ_contact_author_email       H.Noeth@lrz.uni-muenchen.de
_publ_contact_author_fax         '089 5902 451'
_publ_contact_author_phone       '089 5902 396'
_publ_section_title
;
 Metal Tetrahydridoborates and Tetrahydridoborato Metalates. 23.1 Amine
 Solvates of Lithium and Sodium Tetrahydridoborate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4188
_journal_page_last               4196
_journal_paper_doi               10.1021/ic990205c
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C9 H27 B Li N3'
_chemical_formula_weight         195.09
_chemical_name_systematic
; 
LiBH4*PMDTA
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   'geometrically and free'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-CIF-file updated by CIF4'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.683(12)
_cell_length_b                   11.830(7)
_cell_length_c                   16.960(8)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    223
_cell_volume                     2946(3)
_computing_cell_refinement       'P3 (Siemens VAX)'
_computing_data_collection       'P3 (Siemens VAX)'
_diffrn_ambient_temperature      223
_diffrn_measurement_device       R3m/V
_diffrn_measurement_method       \w
_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  0.0788
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4823
_diffrn_reflns_theta_max         23.57
_diffrn_reflns_theta_min         1.83
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.051
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.880
_exptl_crystal_description       needle
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -8.08(934)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.023
_refine_ls_goodness_of_fit_obs   1.107
_refine_ls_hydrogen_treatment    'riding model, fixed isotropic U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4397
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.046
_refine_ls_restrained_S_obs      1.106
_refine_ls_R_factor_all          0.1896
_refine_ls_R_factor_obs          0.0855
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0990P)^2^+2.6920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2948
_refine_ls_wR_factor_obs         0.2030
_reflns_number_observed          1961
_reflns_number_total             4401
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990205c_4.cif
_cod_data_source_block           stex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0990P)^2^+2.6920P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0990P)^2^+2.6920P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        2945.9(33)
_cod_database_code               4322458