Synthesis, characterization and crystal structure of a 2-(diethylaminomethyl)indole ligated dimethylaluminium complex
Shephard, Logan E.; Kingsley, Nicholas B.; Acta Crystallographica Section E 71 (2015) 1222–1225; doi:10.1107/S2056989015017053

data_2241088
_publ_section_title
;
 Synthesis, characterization and crystal structure of a
 2-(diethylaminomethyl)indole ligated dimethylaluminium complex
;
_journal_coeditor_code           ZL2630
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1222
_journal_page_last               1225
_journal_paper_doi               10.1107/S2056989015017053
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Al (C H3)2 (C13 H17 N2)]'
_chemical_formula_moiety         'C15 H23 Al N2'
_chemical_formula_sum            'C15 H23 Al N2'
_chemical_formula_weight         258.33
_chemical_name_systematic
;
{2-[(Diethylamino)methyl]indol-1-yl-\k^2^<i>N</i>,<i>N</i>'}dimethylaluminium
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.2060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7467(5)
_cell_length_b                   14.1245(7)
_cell_length_c                   10.9866(5)
_cell_measurement_reflns_used    5904
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.35
_cell_volume                     1508.42(13)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
publCIF (Westrip, 2010).
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13157
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.319
_diffrn_reflns_theta_min         1.859
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_description       irregular
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.186
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2203 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         5440
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0244
_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^)+(0.0388P)^2^+0.2513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0682
_reflns_number_gt                5366
_reflns_number_total             5440
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2630sup1.cif
_cod_data_source_block           I
_cod_database_code               2241088
_shelx_hkl_checksum              11993
_shelx_res_checksum              67280
_cod_database_fobs_code 2241088