#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/10/2231045.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2231045
loop_
_publ_author_name
'Jaroń, Tomasz'
'Grochala, Wojciech'
_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 et al., 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 et al., 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/[σ²(I)+0.0016I²]'
_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
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z
3 -y+1/2,x,z
4 y,-x+1/2,z
5 -x,y+1/2,-z
6 x+1/2,-y,-z
7 y+1/2,x+1/2,-z
8 -y,-x,-z
9 -x,-y,-z
10 x+1/2,y+1/2,-z
11 y+1/2,-x,-z
12 -y,x+1/2,-z
13 x,-y+1/2,z
14 -x+1/2,y,z
15 -y+1/2,-x+1/2,z
16 y,x,z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_symmetry_multiplicity
H H4 0.315(2) 0.363(4) 0.957(3) 0.14971(4) Uiso d 0.25 16
H H2 0.1457(17) 0.5963(4) 0.2429(17) 0.10060(2) Uiso d 1 16
B B1 0.25 0.25 0.8925(14) 0.084(5) Uani d 1 2
H H3 0.25 0.25 0.702(4) 0.14971(4) Uiso d 1 2
C C1 0.25 0.5959(3) 0.3460(5) 0.065(2) Uani d 1 8
H H1 0.25 0.492(2) 0.4477(19) 0.10060(2) Uiso d 1 8
H H5 0.25 0.119(5) 0.957(3) 0.14971(4) Uiso d 0.25 8
N N1 0.25 0.75 0.5 0.045(3) Uani d 1 2
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 2.31 1.02 1.5886 0.865 20.843901 10.2075 0.5687 51.651199 0.2156 0.0181
0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
H 0.493002 0.322912 0.140191 0.04081 10.5109 26.1257 3.14236 57.799702 0.003038
0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
B 2.0545 1.3326 1.0979 0.7068 23.2185 1.021 60.3498 0.1403 -0.1932 0.0090
0.0039 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
N 12.2126 3.1322 2.0125 1.1663 0.0057 9.8933 28.997499 0.5826 -11.529 0.0311
0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
H1 C1 H2 . 109.5(5) n
H2 C1 N1 . 109.5(4) n
H2 C1 H2 14_555 109.5(9) n
H3 B1 H5 . 109.5(12) n
H4 B1 H3 . 109.5(10) n
H4 B1 H4 13_555 109.5(16) n
H4 B1 H5 4_555 109.5(12) n
C1 N1 C1 2_565 108.91(14) n
C1 N1 C1 7_456 109.75(7) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
B1 H3 1.08(2) n
B1 H4 1.10(3) n
B1 H5 1.10(4) n
C1 H1 1.004(15) n
C1 H2 1.010(12) n
C1 N1 1.498(3) n
loop_
_pd_proc_wavelength
1.54051
1.54433
