Crystal structure of borated <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethyldiaminomethane
Louven, Kathrin; Quentin, Georgina; Strohmann, Carsten; Acta Crystallographica Section E 71 (2015) o743–o744; doi:10.1107/S2056989015016813

data_2241114
_publ_section_title
;
 Crystal structure of borated
 <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethyldiaminomethane
;
_journal_coeditor_code           ZQ2234
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o743
_journal_page_last               o744
_journal_paper_doi               10.1107/S2056989015016813
_journal_volume                  71
_journal_year                    2015
_chemical_formula_moiety         'C5 H17 B N2'
_chemical_formula_sum            'C5 H17 B N2'
_chemical_formula_weight         116.01
_chemical_name_systematic
;
{[(Dimethylamino)methyl]dimethylamine}trihydridoboron
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.20 svn.r3092 for OlexSys, GUI svn.r4949)
;
_cell_angle_alpha                69.602(10)
_cell_angle_beta                 76.519(11)
_cell_angle_gamma                74.912(10)
_cell_formula_units_Z            2
_cell_length_a                   6.0464(8)
_cell_length_b                   7.6987(9)
_cell_length_c                   9.5896(11)
_cell_measurement_reflns_used    1858
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      3.0
_cell_volume                     398.94(9)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2014)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2014)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL96 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS96 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 16.0560
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'AgilentXcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3232
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.995
_diffrn_reflns_theta_min         3.083
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2014)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    0.966
_exptl_crystal_description       block
_exptl_crystal_F_000             132
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         3232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0498P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                1828
_reflns_number_total             3232
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zq2234sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        398.95(9)
_cod_database_code               2241114
_cod_database_fobs_code          2241114
_shelx_hkl_checksum              41667
_shelx_res_checksum              84823