Ligand coordination modulates reductive elimination from aluminium(iii).
Urwin, Stephanie J.; Rogers, David M.; Nichol, Gary S.; Cowley, Michael J.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 13695–13699; doi:10.1039/c6dt02698b

data_7040139
_publ_section_title
;
 Ligand coordination modulates reductive elimination from aluminium(iii).
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13695
_journal_page_last               13699
_journal_paper_doi               10.1039/c6dt02698b
_journal_volume                  45
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C27 H41 Al N2'
_chemical_formula_sum            'C27 H41 Al N2'
_chemical_formula_weight         420.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'I -2ya'
_space_group_name_H-M_alt        'I 1 a 1'
_symmetry_space_group_name_Hall  'I -2ya'
_symmetry_space_group_name_H-M   'I 1 a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-07-26
_audit_creation_method
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Olex2 1.2-beta
(compiled 2016.07.25 svn.r3318 for OlexSys, GUI svn.r5204)
;
_audit_update_record
;
2016-07-26 deposited with the CCDC.
2016-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.418(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5778(7)
_cell_length_b                   11.6033(4)
_cell_length_c                   15.6858(7)
_cell_measurement_reflns_used    9697
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      29.1760
_cell_measurement_theta_min      3.8090
_cell_volume                     2539.2(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_diffrn_ambient_environment      air
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_details
;
  1 omega  -20.00   30.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.4310  -99.0000 -180.0000 50

  2 omega  -32.00   63.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.4310   38.0000  -90.0000 95

  3 omega  -82.00   13.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.4310  -38.0000  -90.0000 95

  4 omega  -63.00   42.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.9935  -77.0000   30.0000 105

  5 omega  -16.00   81.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.9935   57.0000 -180.0000 97

  6 omega  -85.00  -39.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.4310  155.0000   60.2380 46

  7 omega  -12.00   29.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.9935   38.0000   60.0000 41

  8 omega  -62.00   34.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.9935  -38.0000   60.0000 96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0241283000
_diffrn_orient_matrix_UB_12      -0.0524057000
_diffrn_orient_matrix_UB_13      0.0196172000
_diffrn_orient_matrix_UB_21      -0.0038200000
_diffrn_orient_matrix_UB_22      -0.0161758000
_diffrn_orient_matrix_UB_23      -0.0451710000
_diffrn_orient_matrix_UB_31      0.0445867000
_diffrn_orient_matrix_UB_32      0.0270115000
_diffrn_orient_matrix_UB_33      0.0111315000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22186
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.651
_diffrn_reflns_theta_min         3.140
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           0.8
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_recrystallization_method
'The material was recrystallised from d6-benzene by slow evaporation'
_exptl_crystal_size_max          0.3723
_exptl_crystal_size_mid          0.3253
_exptl_crystal_size_min          0.1679
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details
;
 Flack x determined using 2388 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         6273
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0473P)^2^+0.9839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1010
_reflns_Friedel_coverage         0.884
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.825
_reflns_number_gt                5769
_reflns_number_total             6273
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02698b2.cif
_cod_data_source_block           4c
_cod_depositor_comments
'Adding full bibliography for 7040137--7040139.cif.'
_cod_database_code               7040139
_chemical_oxdiff_formula         'C27 H41 Al N2'
_chemical_oxdiff_usercomment     '@ 120 K SU255'
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C7(H7), C8(H8), C10(H10)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C25(H25A,H25B,H25C), C23(H23A,H23B,H23C), C18(H18A,
 H18B,H18C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C17(H17A,H17B,H17C),
 C16(H16A,H16B,H16C)
;
_shelx_res_checksum              43836
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_submission    2016-01-11
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in Paratone oil.'
_olex2_submission_original_sample_id SU255
_olex2_submission_special_instructions 'No special instructions were received'