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_7040137
_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         'C27 H43 Al N2'
_chemical_formula_sum            'C27 H43 Al N2'
_chemical_formula_weight         422.61
_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
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Olex2 1.2-beta
(compiled 2016.07.25 svn.r3318 for OlexSys, GUI svn.r5204)
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_audit_update_record
;
2016-07-26 deposited with the CCDC.
2016-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.321(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7729(3)
_cell_length_b                   15.6899(4)
_cell_length_c                   16.0285(5)
_cell_measurement_reflns_used    12723
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      29.0200
_cell_measurement_theta_min      3.6800
_cell_volume                     2612.94(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_details
;
  1 omega  -79.00   17.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.2747  -57.0000  -30.0000 96

  2 omega  -20.00   31.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.2747  -99.0000   30.0000 51

  3 omega  -63.00   42.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       10.8372  -77.0000   60.0000 105

  4 omega  -16.00   81.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       10.8372   57.0000  150.0000 97

  5 omega  -63.00   42.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       10.8372  -77.0000  -30.0000 105

  6 omega  -21.00   85.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       10.8372   77.0000 -150.0000 106

  7 omega    2.00   57.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       10.8372 -125.0000  -75.0000 55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0403734000
_diffrn_orient_matrix_UB_12      -0.0363573000
_diffrn_orient_matrix_UB_13      -0.0097716000
_diffrn_orient_matrix_UB_21      -0.0550084000
_diffrn_orient_matrix_UB_22      0.0266807000
_diffrn_orient_matrix_UB_23      -0.0077234000
_diffrn_orient_matrix_UB_31      -0.0001017000
_diffrn_orient_matrix_UB_32      0.0034142000
_diffrn_orient_matrix_UB_33      -0.0441502000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46010
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.719
_diffrn_reflns_theta_min         3.122
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           0.8
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
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    1.074
_exptl_crystal_description       prism
_exptl_crystal_F_000             928
_exptl_crystal_recrystallization_method
'The material was recrystallised from hexane by slow cooling'
_exptl_crystal_size_max          0.4194
_exptl_crystal_size_mid          0.1993
_exptl_crystal_size_min          0.1131
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0459P)^2^+1.5029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1278
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5373
_reflns_number_total             6853
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02698b2.cif
_cod_data_source_block           4a
_cod_depositor_comments
'Adding full bibliography for 7040137--7040139.cif.'
_cod_original_cell_volume        2612.93(13)
_cod_database_code               7040137
_chemical_oxdiff_formula         'C27 H43 Al N2'
_chemical_oxdiff_usercomment     '@ 120 K SU222'
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C26(H26A,
 H26B,H26C), C24(H24A,H24B,H24C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C),
 C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C17(H17A,H17B,H17C)
;
_shelx_res_checksum              90223
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_submission    2015-11-17
_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 'SU 222'
_olex2_submission_special_instructions 'No special instructions were received'