Reactivity and mechanisms of hydridic hydrogen of B–H in ammonia borane towards acetic acids: the ammonia B-monoacyloxy boranes
Li, Huizhen; Li, Yunhui; Kang, Jiaxin; Fan, Lin; Yang, Qiuyu; Li, Shujun; Rahman, Abdul; Chen, Daqi; New Journal of Chemistry 45 (2021) 9904–9911; doi:10.1039/D1NJ01727F

data_7060614
_publ_section_title
;
 Reactivity and mechanisms of hydridic hydrogen of B--H in ammonia borane
 towards acetic acids: the ammonia B-monoacyloxy boranes
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9904
_journal_page_last               9911
_journal_paper_doi               10.1039/D1NJ01727F
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C8 H18 B Cl2 N O5'
_chemical_formula_weight         289.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2019-10-08 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.807(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6163(11)
_cell_length_b                   11.9140(15)
_cell_length_c                   13.6933(16)
_cell_measurement_reflns_used    8572
_cell_measurement_temperature    153.(2)
_cell_measurement_theta_max      23.6691
_cell_measurement_theta_min      2.6074
_cell_volume                     1385.1(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Bruker AXS Inc., 2014)'
_diffrn_ambient_temperature      153.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13711
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.95
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         3186
_refine_ls_number_restraints     702
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0682P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1476
_reflns_number_gt                1698
_reflns_number_total             3186
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj01727f2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7060613--7060614.cif.'
_cod_database_code               7060614
_shelx_res_checksum              81995