Functionalized borazines as precursors for new silica gels
Jörg Haberecht; Anja Krummland; Frank Breher; Björn Gebhardt; Heinz Rüegger; Reinhard Nesper; Hansjörg Grützmacher; Dalton Trans.  (2003) 2126–2132; doi:10.1039/b302275g

data_7012888
_publ_section_title
;
 Functionalized borazines as precursors for new silica gels
;
_journal_issue                   11
_journal_name_full               'Dalton Trans.'
_journal_page_first              2126
_journal_page_last               2132
_journal_paper_doi               10.1039/b302275g
_journal_year                    2003
_chemical_formula_sum            'C14 H29 B N2'
_chemical_formula_weight         236.20
_chemical_melting_point          313
_chemical_name_common            Ethynyl-bis(diisopropylamino)borane
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.8939(14)
_cell_length_b                   17.745(3)
_cell_length_c                   22.938(4)
_cell_measurement_temperature    233(2)
_cell_volume                     3213.1(10)
_computing_molecular_graphics    'ORTEP 32'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART with CCD Area detector'
_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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23005
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_T_max  0.9812
_exptl_absorpt_correction_T_min  0.9513
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.64
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.101
_refine_diff_density_min         -0.136
_refine_diff_density_rms         0.029
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         2739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0682P)^2^+0.0296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                1844
_reflns_number_total             2739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302275g.txt
_cod_data_source_block           Ethynyl-bis(diisopropylamino)borane_(3a)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7012888