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_7012889
_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            'C6 H6 B3 N3'
_chemical_formula_weight         152.57
_chemical_melting_point          405
_chemical_name_common            triethynylborazine
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 116.641(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.792(3)
_cell_length_b                   3.9345(5)
_cell_length_c                   23.671(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1897.3(4)
_computing_molecular_graphics    ORTEP32
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.895
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            8798
_diffrn_reflns_theta_full        32.89
_diffrn_reflns_theta_max         32.89
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   empirical(SADABS)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         3156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0832P)^2^+0.0949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1641
_reflns_number_gt                2127
_reflns_number_total             3156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302275g.txt
_cod_data_source_block           B-triethynylborazine_(4a)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7012889