Alkali Metal Catalyzed Dehydro-coupling of Boranes and Amines Leading to the Formation of B-N Bond
Panda, Tarun Kanti Kanti; Harinath, A.; Anga, Srinivas; RSC Adv.  (2016) –; doi:10.1039/C6RA04125F

data_7224825
_publ_section_title
;
 Alkali Metal Catalyzed Dehydro-coupling of Boranes and Amines Leading to
 the Formation of B-N Bond
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA04125F
_journal_year                    2016
_chemical_formula_moiety         'C14 H18 B N O2'
_chemical_formula_sum            'C14 H18 B N O2'
_chemical_formula_weight         243.10
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-02-03 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                71.175(19)
_cell_angle_beta                 88.013(15)
_cell_angle_gamma                88.035(15)
_cell_formula_units_Z            4
_cell_length_a                   9.9037(16)
_cell_length_b                   10.603(2)
_cell_length_c                   13.511(3)
_cell_measurement_reflns_used    1534
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.7443
_cell_measurement_theta_min      3.4541
_cell_volume                     1341.7(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Agilent Supernova'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0867
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8607
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.820
_diffrn_reflns_theta_min         3.457
_exptl_absorpt_coefficient_mu    0.624
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.0011(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.1598
_refine_ls_R_factor_gt           0.1084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3310
_refine_ls_wR_factor_ref         0.3779
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2796
_reflns_number_total             5102
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra04125f2.cif
_cod_data_source_block           M
_cod_database_code               7224825
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              78845