<i>N</i>,<i>N</i>,<i>N</i>-Tributylbutan-1-aminium (<i>T</i>-4)-(cyano-κ<i>C</i>)trihydroborate
Maris, Thierry; Acta Crystallographica Section E 69 (2013) o1713–; doi:10.1107/S1600536813028924

data_2238790
_publ_section_title
;
 <i>N</i>,<i>N</i>,<i>N</i>-Tributylbutan-1-aminium
 (<i>T</i>-4)-(cyano-\k<i>C</i>)trihydroborate
;
_journal_coeditor_code           SJ5361
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1713
_journal_paper_doi               10.1107/S1600536813028924
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C16 H36 N +, C H3 B N -'
_chemical_formula_moiety         'C16 H36 N +, C H3 B N -'
_chemical_formula_sum            'C17 H39 B N2'
_chemical_formula_weight         282.31
_chemical_name_common            'Tetra-n-butylammonium cyanotrihydroborate'
_chemical_name_systematic
;
<i>N</i>,<i>N</i>,<i>N</i>-Tributylbutan-1-aminium
(<i>T</i>-4)-(cyano-\k<i>C</i>)trihydroborate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_cell_angle_alpha                90
_cell_angle_beta                 112.269(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8312(5)
_cell_length_b                   13.9334(9)
_cell_length_c                   9.6313(6)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.025
_cell_measurement_theta_min      4.962
_cell_volume                     972.54(11)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2013)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2013)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2013)'
_computing_molecular_graphics    '<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material
;<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009) and
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement  '<i>SHELXL2013</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS2013</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Microstar X8'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Helios Mirror Optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18043
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.149
_diffrn_reflns_theta_min         4.962
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2012)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    0.964
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.155
_refine_ls_abs_structure_details
;
Flack parameter determined using 1596 quotients
[(I^+^)-(I^-^)]/[(I^+^)+(I^-^)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   0.14(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3520
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+0.1174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                3510
_reflns_number_total             3520
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5361.cif
_cod_data_source_block           I
_cod_database_code               2238790
_shelx_estimated_absorpt_t_min   0.907
_shelx_estimated_absorpt_t_max   0.943
_shelxl_version_number           .2013