Reactivity Studies of LAlH2(L = HC(CMeNAr)2, Ar = 2,6-iPr2C6H3) with 2-Aminobenzenethiol, 2-Aminophenol, and 1,4-Dithiane-2,5-diol
Yang, Zhi; Hao, Pengfei; Liu, Zhihong; Ma, Xiaoli; Roesky, Herbert W.; Sun, Kening; Li, Jiarong; Organometallics 31 (2012) 6500–; doi:10.1021/om300577j

data_4079216
_publ_section_title
;
 Reactivity Studies of LAlH2(L = HC(CMeNAr)2, Ar = 2,6-iPr2C6H3) with
 2-Aminobenzenethiol, 2-Aminophenol, and 1,4-Dithiane-2,5-diol
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              6500
_journal_paper_doi               10.1021/om300577j
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C44.5 H57 Al N4 O2'
_chemical_formula_weight         706.92
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.227(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.899(3)
_cell_length_b                   38.987(8)
_cell_length_c                   17.675(4)
_cell_measurement_temperature    183(2)
_cell_volume                     8187(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_sigmaI/netI    0.0991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            64486
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9819
_exptl_absorpt_correction_T_min  0.9666
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.118
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         18652
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1652
_refine_ls_R_factor_gt           0.1128
_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^)+(0.0786P)^2^+39.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2849
_refine_ls_wR_factor_ref         0.3097
_reflns_number_gt                10733
_reflns_number_total             18652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300577j_si_002.cif
_cod_data_source_block           bo1060
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 

2026-02-27
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C89 H114 Al2 N8 O4'
_cod_original_formula_weight         1413.84
_cod_original_formula_units_Z            4
_cod_original_cell_volume        8186(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4079216