Tetramethylammonium borohydride from powder data
Jaroń, Tomasz; Grochala, Wojciech; Acta Crystallographica Section E 67 (2011) o2171–; doi:10.1107/S1600536811029291

data_2231045
_publ_section_title
;
 Tetramethylammonium borohydride from powder data
;
_journal_coeditor_code           CV5120
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2171
_journal_paper_doi               10.1107/S1600536811029291
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C4 H12 N +, B H4 -'
_chemical_formula_moiety         'C4 H12 N +, B H4 -'
_chemical_formula_sum            'C4 H16 B N'
_chemical_formula_weight         88.99
_chemical_name_systematic
;
tetramethylammonium borohydride
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9133(2)
_cell_length_b                   7.9133(2)
_cell_length_c                   5.65696(17)
_cell_measurement_temperature    298
_cell_volume                     354.241(17)
_computing_cell_refinement
'X-CELL (Neumann, 2003) and JANA2006 (Petricek <i>et al.</i>, 2006)'
_computing_data_collection       'DIFFRACplus (Bruker, 2006)'
_computing_data_reduction        'DIFFRACplus (Bruker, 2006)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2005)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'JANA2006 (Petricek <i>et al.</i>, 2006)'
_computing_structure_solution    'PLEASE SUPPLY'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Bruker D8 Discover'
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.33
_exptl_crystal_density_diffrn    0.834
_exptl_crystal_density_meas      0.813
_exptl_crystal_density_method    'helium pycnometry (Banus et al., 1952)'
_exptl_crystal_F_000             104
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.012
_pd_meas_2theta_range_max        120.999
_pd_meas_2theta_range_min        8.000
_pd_meas_number_of_points        9220
_pd_meas_scan_method             cont
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.012293
_pd_proc_2theta_range_max        120.999
_pd_proc_2theta_range_min        8
_pd_proc_ls_background_function  '25 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0135
_pd_proc_ls_prof_wR_expected     0.0071
_pd_proc_ls_prof_wR_factor       0.0195
_pd_spec_mounting                'quartz capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              18
_pd_spec_size_equat              1
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.09
_refine_ls_goodness_of_fit_all   2.77
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    2
_refine_ls_number_parameters     56
_refine_ls_number_restraints     14
_refine_ls_shift/su_max          0.0089
_refine_ls_shift/su_mean         0.0017
_refine_ls_weighting_details     'w = 1/[\s^2^(I)+0.0016I^2^]'
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cv5120.cif
_cod_data_source_block           I
_cod_original_cell_volume        354.24(2)
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'C4 H16 B1 N1'
_cod_database_code               2231045