Mild Dehydrogenation of Ammonia Borane Complexed with Aluminum Borohydride
Dovgaliuk, Iurii; Le Duff, Cécile S.; Robeyns, Koen; Devillers, Michel; Filinchuk, Yaroslav; Chemistry of Materials 27 (2015) 768–; doi:10.1021/cm503601h

data_4002169
_publ_section_title
;
 Mild Dehydrogenation of Ammonia Borane Complexed with Aluminum
 Borohydride
;
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              768
_journal_paper_doi               10.1021/cm503601h
_journal_volume                  27
_journal_year                    2015
_chemical_formula_moiety         'Al B4 H18 N'
_chemical_formula_sum            'Al B4 H18 N'
_chemical_formula_weight         102.37
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 96.429(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8585(2)
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_cell_measurement_temperature    100(2)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material
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'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'

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_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
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_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'pilatus 2M'
_diffrn_measurement_method
;
 360 images, \D\F 1.0\% dataset 1 on crystal 1
 360 images, \D\F 1.0\% dataset 2 on crystal 2
;
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82103
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0193
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_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7815
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        29.513
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_diffrn_reflns_theta_min         3.013
_exptl_absorpt_coefficient_mu    0.198
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'white tranclucent'
_exptl_crystal_density_diffrn    0.807
_exptl_crystal_description       block
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         1661
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+0.1202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0780
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1548
_reflns_number_total             1661
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm503601h_si_002.cif
_cod_data_source_block           AlBH4_AB_new
_cod_depositor_comments
'Adding full bibliography for 4002168--4002169.cif.'
_cod_database_code               4002169
_shelxl_version_number           2014-3
_shelx_res_checksum              50486
_shelx_hkl_checksum              40162