New Syntheses and Structural Characterization of NH3BH2Cl and (BH2NH2)3 and Thermal Decomposition Behavior of NH3BH2Cl
Hima K. Lingam; Cong Wang; Judith C. Gallucci; Xuenian Chen; Sheldon G. Shore; Inorganic Chemistry 51 (2012) 13430–13436; doi:10.1021/ic302308v

data_4331379
_publ_contact_author_address
;
Department of Chemistry & Biochemistry
100 W 18th Avenue
Columbus OH 43220
;
_publ_contact_author_email       shore.1@osu.edu
_publ_contact_author_fax         (614)-292-1685
_publ_contact_author_name        'Sheldon G Shore'
_publ_contact_author_phone       (614)-292-6000
_publ_section_title
;
 New Syntheses and Structural Characterization of NH3BH2Cl and (BH2NH2)3
 and Thermal Decomposition Behavior of NH3BH2Cl
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13430
_journal_page_last               13436
_journal_paper_doi               10.1021/ic302308v
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C6 H17 B Cl N'
_chemical_formula_sum            'C6 H17 B Cl N'
_chemical_formula_weight         149.47
_chemical_name_common            triethylaminemonochloroborane
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-10-19 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.1671(12)
_cell_length_b                   10.707(2)
_cell_length_c                   7.1427(14)
_cell_measurement_reflns_used    1484
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.26
_cell_volume                     433.37(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'PHI SCANS & OMEGA SCANS'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7909
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_T_max  0.9345
_exptl_absorpt_correction_T_min  0.9345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL SCALEPACK (OTWINOWSKI & MINOR, 1997)'
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_F_000             164
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.120
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1484
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0222
_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^)+(0.0217P)^2^+0.0745P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0532
_reflns_number_gt                1418
_reflns_number_total             1484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302308v_si_002_1.cif
_cod_data_source_block           shore1884
_cod_database_code               4331379