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_7040138
_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_formula_moiety         'C31 H51 Al N2'
_chemical_formula_sum            'C31 H51 Al N2'
_chemical_formula_weight         478.71
_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'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-07-26
_audit_creation_method
;
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                 98.473(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8699(7)
_cell_length_b                   16.0945(13)
_cell_length_c                   20.2907(17)
_cell_measurement_reflns_used    3893
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.0810
_cell_measurement_theta_min      3.4270
_cell_volume                     2865.0(4)
_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)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120
_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 0.998
_diffrn_measurement_details
;
  1 omega  -20.00   32.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.8965  -99.0000  -90.0000 52

  2 omega  -39.00   40.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.8965   77.0000  120.0000 79

  3 omega  -64.00  -14.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.8965  -38.0000  150.0000 50

  4 omega  -48.00   45.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        9.4590  -19.0000 -180.0000 93

  5 omega    1.00   34.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        9.4590 -123.0000  178.0000 33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0331722000
_diffrn_orient_matrix_UB_12      0.0149930000
_diffrn_orient_matrix_UB_13      0.0274351000
_diffrn_orient_matrix_UB_21      0.0530089000
_diffrn_orient_matrix_UB_22      -0.0235755000
_diffrn_orient_matrix_UB_23      0.0220516000
_diffrn_orient_matrix_UB_31      0.0512350000
_diffrn_orient_matrix_UB_32      0.0340918000
_diffrn_orient_matrix_UB_33      0.0031556000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22402
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.681
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         3.119
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           0.8
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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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)
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    1.110
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_recrystallization_method
'The material was recrystallised from d6-benzene by slow evaporation'
_exptl_crystal_size_max          0.2092
_exptl_crystal_size_mid          0.1046
_exptl_crystal_size_min          0.0495
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0602
_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^)+(0.0303P)^2^+2.4805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1262
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4180
_reflns_number_total             5441
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02698b2.cif
_cod_data_source_block           4b
_cod_depositor_comments
'Adding full bibliography for 7040137--7040139.cif.'
_cod_database_code               7040138
_chemical_oxdiff_formula         'C31 H51 Al N2'
_chemical_oxdiff_usercomment     '@ 120 K SU126'
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_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 Ternary CH refined with riding coordinates:
 C10(H10), C13(H13)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C29(H29A,H29B,H29C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C22(H22A,H22B,H22C)
;
_shelx_res_checksum              64519
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2015-07-06
_olex2_date_sample_submission    2015-07-01
_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 SU126
_olex2_submission_special_instructions 'No special instructions were received'