The First Structurally Characterized Aluminum Compound with Two SH Groups: [LAl(SH)2] (L = N(Ar)C(Me)CHC(Me)N(Ar), Ar = 2,6-i-Pr2C6H3) and the Catalytic Properties of the Sulfur P(NMe2)3 System
Vojtech Jancik; Ying Peng; Herbert W. Roesky; Jiyang Li; Dante Neculai; Ana M. Neculai; Regine Herbst-Irmer; Journal of the American Chemical Society 125 (2003) 1452–1453; doi:10.1021/ja028801k

data_4113450
_publ_section_title
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 The First Structurally Characterized Aluminum Compound with Two SH
 Groups: [LAl(SH)2] (L = N(Ar)C(Me)CHC(Me)N(Ar), Ar = 2,6-i-Pr2C6H3) and
 the Catalytic Properties of the Sulfur P(NMe2)3 System
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1452
_journal_page_last               1453
_journal_paper_doi               10.1021/ja028801k
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C29 H43 Al N2 S2'
_chemical_formula_weight         510.75
_chemical_name_systematic
; 
 ? 
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_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                   12.685(2)
_cell_length_b                   22.058(3)
_cell_length_c                   10.448(2)
_cell_measurement_temperature    100(2)
_cell_volume                     2923.4(8)
_computing_cell_refinement       saint
_computing_data_collection       saint
_computing_data_reduction        sadabs
_computing_molecular_graphics    xp
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  '3-circle goniometer ccd detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13243
_diffrn_reflns_theta_full        59.61
_diffrn_reflns_theta_max         59.61
_diffrn_reflns_theta_min         4.68
_diffrn_source                   'rotating anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.072
_exptl_absorpt_correction_T_max  0.8196
_exptl_absorpt_correction_T_min  0.5660
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2190
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0403P)^2^+1.8819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                2008
_reflns_number_total             2190
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja028801k_s2.cif
_cod_data_source_block           als
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'orthorombic' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2923.5(10)
_cod_database_code               4113450