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_4322460
_publ_contact_author
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      Heinrich N\"oth
      Institut f\"ur anorganische Chemie
      Universit\"at M\"unchen
      Meiserstr. 1
      80333 M\"unchen
      Bundesrepublik Deutschland
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_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
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 Metal Tetrahydridoborates and Tetrahydridoborato Metalates. 23.1 Amine
 Solvates of Lithium and Sodium Tetrahydridoborate
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_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 N3 Na'
_chemical_formula_weight         211.14
_chemical_name_systematic
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 ? 

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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.55(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.993(2)
_cell_length_b                   10.008(3)
_cell_length_c                   14.472(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1444.6(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1828
_diffrn_reflns_theta_max         23.05
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.084
_exptl_crystal_density_diffrn    0.971
_exptl_crystal_F_000             472
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.640
_refine_ls_goodness_of_fit_obs   1.866
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         1774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.640
_refine_ls_restrained_S_obs      1.866
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_obs          0.0736
_refine_ls_shift/esd_max         -10.692
_refine_ls_shift/esd_mean        0.481
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+0.4104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1872
_refine_ls_wR_factor_obs         0.1747
_reflns_number_observed          1261
_reflns_number_total             1774
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990205c_6.cif
_cod_data_source_block           stex2
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+0.4104P] 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^)+(0.0533P)^2^+0.4104P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4322460