Synthesis and characterisation of novel aluminium and gallium precursors for chemical vapour deposition
Knapp, Caroline E.; Marchand, Peter; Dyer, Caragh; Parkin, Ivan P.; Carmalt, Claire J.; New J. Chem. 39 (2015) 6585–; doi:10.1039/C5NJ00947B

data_7054961
_publ_section_title
;
 Synthesis and characterisation of novel aluminium and gallium precursors
 for chemical vapour deposition
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              6585
_journal_paper_doi               10.1039/C5NJ00947B
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C15 H25 Al N2 O3'
_chemical_formula_sum            'C15 H25 Al N2 O3'
_chemical_formula_weight         308.35
_chemical_name_systematic        'Aluminium isopropoxide betadiketonate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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Olex2 1.2
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2015-02-19 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_diffrn_ambient_temperature      150
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_diffrn_measurement_details
;
  1 omega  -38.00   30.00   1.0000   50.4000
omega____ theta____ kappa____ phi______ frames
    -      -41.5651   38.0000 -180.0000 68

  2 omega -122.00  -90.00   1.0000   50.4000
omega____ theta____ kappa____ phi______ frames
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  3 omega -120.00  -80.00   1.0000   50.4000
omega____ theta____ kappa____ phi______ frames
    -      -41.5651  -99.0000  120.0000 40

  4 omega   84.00  170.00   1.0000  201.6100
omega____ theta____ kappa____ phi______ frames
    -      108.3713   30.0000    0.0000 86

  5 omega   40.00  110.00   1.0000  201.6100
omega____ theta____ kappa____ phi______ frames
    -      108.3713  -95.0000   60.0000 70

  6 omega   66.00  140.00   1.0000  201.6100
omega____ theta____ kappa____ phi______ frames
    -      108.3713  -77.0000 -180.0000 74
;
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_diffrn_radiation_monochromator  mirror
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_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_laue_measured_fraction_full 0.989
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6469
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.175
_diffrn_reflns_theta_min         5.202
_diffrn_source                   'SuperNova (Cu) X-ray Source'
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
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'Reaction of betadiketonate with aluminium tri isopropoxide'
_exptl_crystal_recrystallization_method 'Recyrstalised from hexane'
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_refine_ls_R_factor_all          0.0568
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+1.0640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_depositor_comments
'Adding full bibliography for 7054959--7054961.cif.'
_cod_original_cell_volume        3219.23(15)
_cod_database_code               7054961
_chemical_oxdiff_formula         'Al C17 H29 N2 O3'
_chemical_oxdiff_usercomment     'CEK PJM'
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_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
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