Trichlorido(1,3-dimethyl-2,3-dihydro-1<i>H</i>-imidazol-2-ylidene-κ<i>C</i>^2^)aluminium(III)
Tian, Chong; Gao, Xiaofei; Chen, Qiao; Nie, Wanli; Borzov, Maxim V.; Acta Crystallographica Section E 69 (2013) m441–m442; doi:10.1107/S1600536813018254

data_2238446
_publ_section_title
;
 Trichlorido(1,3-dimethyl-2,3-dihydro-1<i>H</i>-imidazol-2-ylidene-\k<i>C</i>^2^)aluminium(III)
;
_journal_coeditor_code           WM2754
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m441
_journal_page_last               m442
_journal_paper_doi               10.1107/S1600536813018254
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Al (C5 H8 N2) Cl3]'
_chemical_formula_moiety         'C5 H8 Al Cl3 N2'
_chemical_formula_sum            'C5 H8 Al Cl3 N2'
_chemical_formula_weight         229.46
_chemical_name_systematic
Trichlorido(1,3-dimethyl-2,3-dihydro-1<i>H</i>-imidazol-2-ylidene-\k<i>C</i>^2^)aluminium(III)
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9075(7)
_cell_length_b                   7.3903(6)
_cell_length_c                   15.3253(12)
_cell_measurement_reflns_used    4672
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.65
_cell_volume                     1008.85(14)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and OLEX2 (Dolomanov <i>et al.</i>,
2009)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and OLEX2 (Dolomanov <i>et al.</i>,
2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'phi and omega 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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5094
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  0.8347
_exptl_absorpt_correction_T_min  0.7055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.426
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+0.7006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                968
_reflns_number_total             1062
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2754.cif
_cod_data_source_block           I
_cod_database_code               2238446
_cod_database_fobs_code          2238446