Reversible borohydride formation from aluminium hydrides and {H(9-BBN)}<sub>2</sub>: structural, thermodynamic and reactivity studies.
Caise, Alexa; Kolychev, Eugene L.; Hicks, Jamie; Fuentes, M Ángeles; Goicoechea, Jose M.; Aldridge, Simon; Dalton transactions (Cambridge, England : 2003) 48 (2019) 10845–10852; doi:10.1039/c9dt00535h

data_7049147
_publ_section_title
;
 Reversible borohydride formation from aluminium hydrides and
 {H(9-BBN)}<sub>2</sub>: structural, thermodynamic and reactivity studies.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10845
_journal_page_last               10852
_journal_paper_doi               10.1039/c9dt00535h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C38 H57 Al B F3 N2 O3 S, 2(C7 H8)'
_chemical_formula_sum            'C52 H73 Al B F3 N2 O3 S'
_chemical_formula_weight         900.97
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-02-02 deposited with the CCDC.    2019-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_temperature    150(2)
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_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
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_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.989
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_diffrn_reflns_number            11064
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.991
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_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         5.110
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_description       hexagon
_exptl_crystal_F_000             1936
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5897
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_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0638
_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^)+(0.1014P)^2^+2.4999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.1868
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4088
_reflns_number_total             5897
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00535h2.cif
_cod_data_source_block           138ACE
_cod_depositor_comments
'Adding full bibliography for 7049144--7049149.cif.'
_cod_database_code               7049147
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.974
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_shelx_res_checksum              88221