Organometallic Aluminum Compounds Derived from 2-(1,3,5-Dithiazinan-5-yl)ethanol Ligands1
Juan Carlos Gálvez-Ruiz; Henrich Nöth; Angelina Flores-Parra; Inorganic Chemistry 42 (2003) 7569–7578; doi:10.1021/ic034642+

data_4327474
_publ_contact_author
;
  Profr. Angelina Flores Parra
  Departamento de Quimica
  CINVESTAV-IPN
  Av. Instituto Politecnico Nacional 2508
  07360 Mexico, D.F.
  Mexico

;
_publ_contact_author_email       aflores@mail.cinvestav.mx
_publ_contact_author_fax         '5255 57477113'
_publ_contact_author_phone       '5255 57473720'
_publ_section_title
;
 Organometallic Aluminum Compounds Derived from
 2-(1,3,5-Dithiazinan-5-yl)ethanol Ligands1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7569
_journal_page_last               7578
_journal_paper_doi               10.1021/ic034642+
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C15 H26 Al2 Cl N O S2'
_chemical_formula_sum            'C15 H26 Al2 Cl N O S2'
_chemical_formula_weight         389.90
_chemical_melting_point          380(1)
_chemical_name_common            N-(2-phenylethanoldithiazinane)
_chemical_name_systematic
;
O-Dimethylchloroaluminum-O-dimethylaluminum-1-phenyl-
-2-(1,3,5-dithiazinan-5-yl)-ethanolate
;
_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   'found position except phenyl and methyl'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-CIF-file updated by CIFRTF'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.001(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7851(3)
_cell_length_b                   14.4757(4)
_cell_length_c                   13.7653(3)
_cell_measurement_reflns_used    300
_cell_measurement_temperature    233
_cell_measurement_theta_max      10
_cell_measurement_theta_min      1
_cell_volume                     2093.98(9)
_computing_cell_refinement       'CAD4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'JANA98 (Petricek Vaclav, 1998)'
_computing_molecular_graphics    'XPMA (Zsolnai 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick 1990)'
_diffrn_ambient_temperature      233
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf-Nonius Kappa CCD'
_diffrn_measurement_method       'phi + omega scan'
_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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14375
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.42
_diffrn_standards_interval_time  0
_diffrn_standards_number         100
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.0016(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0679P)^2^+1.8968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1468
_reflns_number_gt                2928
_reflns_number_total             3823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0346422Bsi20030609_054603.cif
_cod_data_source_block           afjc046
_cod_database_code               4327474