Confirmation of BridgingN-Indolides in 3-Methylindole and Di- and Tri(3-methylindolyl)methane Complexes of Dimethyl-, Diethyl-, and Diisobutylaluminum
Kingsley, Nicholas B.; Kirschbaum, Kristin; Mason, Mark R.; Organometallics 29 (2010) 5927–; doi:10.1021/om100781k

data_4067028
_publ_section_title
;
 Confirmation of BridgingN-Indolides in 3-Methylindole and Di- and
 Tri(3-methylindolyl)methane Complexes of Dimethyl-, Diethyl-, and
 Diisobutylaluminum
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5927
_journal_paper_doi               10.1021/om100781k
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C22 H28 Al2 N2'
_chemical_formula_sum            'C22 H28 Al2 N2'
_chemical_formula_weight         374.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-08-10 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.945(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9554(4)
_cell_length_b                   18.7424(10)
_cell_length_c                   14.6172(7)
_cell_measurement_reflns_used    1016
_cell_measurement_temperature    140
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      1.81
_cell_volume                     2105.75(18)
_computing_cell_refinement       'Saintplus 6.22 '
_computing_data_collection       'Smart 5.630 '
_computing_data_reduction        'Saintplus 6.22'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker platform with Smart6000 CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         ' sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14293
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             800
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .25
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         4133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0887P)^2^+1.1754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1643
_reflns_number_gt                3778
_reflns_number_total             4133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100781k_si_002.cif
_cod_data_source_block           3a
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4067028