New Polycyclic Borazine Species
Xiaochen Xie; Mairi F. Haddow; Stephen M. Mansell; Nicholas C. Norman; Christopher A. Russell; Chem.Commun. 47 (2011) 3748–; doi:10.1039/c1cc10196j

data_7106157
_publ_section_title
;
 New Polycyclic Borazine Species
;
_journal_name_full               Chem.Commun.
_journal_page_first              3748
_journal_paper_doi               10.1039/c1cc10196j
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C32 H44 B6 N8'
_chemical_formula_sum            'C32 H44 B6 N8'
_chemical_formula_weight         605.61
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.107(6)
_cell_angle_beta                 104.802(5)
_cell_angle_gamma                119.494(3)
_cell_formula_units_Z            2
_cell_length_a                   11.9997(8)
_cell_length_b                   12.1731(9)
_cell_length_c                   14.0679(13)
_cell_measurement_reflns_used    4524
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.83
_cell_measurement_theta_min      4.62
_cell_volume                     1681.0(2)
_computing_cell_refinement       'Bruker PROTEUM'
_computing_data_collection       'Bruker PROTEUM'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker ShelXTL'
_computing_publication_material  'Bruker ShelXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker Microstar CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5585
_diffrn_reflns_theta_full        65.83
_diffrn_reflns_theta_max         65.83
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  0.8642
_exptl_absorpt_correction_T_min  0.4159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0676
_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^)+(0.0843P)^2^+2.4969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.1850
_reflns_number_gt                4832
_reflns_number_total             5585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10196j.txt
_cod_data_source_block           6
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106157