Synthesis and Structures of Aluminum Alkanethiolate Complexes
Sherrika Daniel; David M. Hoffman; Inorganic Chemistry 41 (2002) 3843–3849; doi:10.1021/ic011257g

data_4318241
_publ_section_title
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 Synthesis and Structures of Aluminum Alkanethiolate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3843
_journal_page_last               3849
_journal_paper_doi               10.1021/ic011257g
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C11 H28 Al N S3'
_chemical_formula_weight         297.50
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.226(3)
_cell_angle_beta                 95.045(3)
_cell_angle_gamma                93.103(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1283(14)
_cell_length_b                   9.5458(15)
_cell_length_c                   10.7303(16)
_cell_measurement_reflns_used    1912
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.51
_cell_measurement_theta_min      1.99
_cell_volume                     891.3(2)
_computing_cell_refinement       'Bruker SAINT software (Bruker, 1999)'
_computing_data_collection       'Siemens SMART software (Siemens, 1996)'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 1K
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       CCD
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4145
_diffrn_reflns_theta_full        23.51
_diffrn_reflns_theta_max         23.51
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_T_max  0.7610
_exptl_absorpt_correction_T_min  0.5442
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Thin plate'
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.009(5)
_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   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2623
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.253
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+0.3761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1408
_reflns_number_gt                1698
_reflns_number_total             2625
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic011257g_5.cif
_cod_data_source_block           k666
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C11 H28 N S3 Al'
_cod_database_code               4318241