Study of boron-nitrogen dative bonds using azetidine inversion dynamics
Cam Thuy Hoang; Ivan Prokes; Guy J. Clarkson; Matthew J. Rowland; James H. R. Tucker; Michael Shipman; Tiffany R. Walsh; Chem.Commun. 49 (2013) 2509–; doi:10.1039/c3cc36159d

data_7108981
_publ_section_title
;
 Study of boron-nitrogen dative bonds using azetidine inversion dynamics
;
_journal_name_full               Chem.Commun.
_journal_page_first              2509
_journal_paper_doi               10.1039/c3cc36159d
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C18 H20 B N O2'
_chemical_formula_sum            'C18 H20 B N O2'
_chemical_formula_weight         293.16
_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                109.741(3)
_cell_angle_beta                 91.202(2)
_cell_angle_gamma                106.800(3)
_cell_formula_units_Z            4
_cell_length_a                   10.8044(3)
_cell_length_b                   12.8701(4)
_cell_length_c                   13.0240(3)
_cell_measurement_reflns_used    12834
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.66
_cell_measurement_theta_min      3.63
_cell_volume                     1617.65(9)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21989
_diffrn_reflns_theta_full        67.99
_diffrn_reflns_theta_max         67.99
_diffrn_reflns_theta_min         3.64
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSPACK(CrysAlis, Oxford Diffraction)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         5791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0601P)^2^+0.2350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                5041
_reflns_number_total             5791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc36159d.txt
_cod_data_source_block           th2
_cod_original_cell_volume        1617.65(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7108981