Aluminium-catalyzed intramolecular hydroamination of aminoalkenes
Koller, Jürgen; Bergman, Robert G.; Chemical Communications 46 (2010) 4577–4579; doi:10.1039/c002760j

data_7111621
_publ_section_title
;
 Aluminium-catalyzed intramolecular hydroamination of aminoalkenes
;
_journal_issue                   25
_journal_name_full               'Chemical Communications'
_journal_page_first              4577
_journal_page_last               4579
_journal_paper_doi               10.1039/c002760j
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C39.5 H62.56 Al N4 O0.43'
_chemical_formula_weight         627.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-03-12 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 116.980(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   26.378(5)
_cell_length_b                   25.722(5)
_cell_length_c                   28.451(5)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      21.56
_cell_measurement_theta_min      2.21
_cell_volume                     17203(6)
_computing_cell_refinement       'Bruker APEX2 v.2009.1'
_computing_data_collection       'Bruker APEX2 v.2009.1'
_computing_data_reduction        'Bruker APEX2 v.2009.1'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_sigmaI/netI    0.1021
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            152676
_diffrn_reflns_theta_full        25.46
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         0.87
_diffrn_standards_decay_%        1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9850
_exptl_absorpt_correction_T_min  0.9703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.969
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             5504
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1963
_refine_ls_number_reflns         31601
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1690
_refine_ls_R_factor_gt           0.0850
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1433P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2335
_refine_ls_wR_factor_ref         0.2721
_reflns_number_gt                13682
_reflns_number_total             31601
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            C002760Jsup1.cif
_cod_data_source_block           jk-ii-65
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        17202(6)
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C39.50 H62.56 Al N4 O0.43'
_cod_database_code               7111621