Deprotonation and reductive addition reactions of hypervalent aluminium dihydride compounds containing substituted pyrrolyl ligands with phenols, ketones, and aldehydes
Chen, I-Chun; Ho, Shi-Mau; Chen, Ya-Chi; Lin, Che-Yu; Hu, Ching-Han; Tu, Cheng-Yi; Datta, Amitabha; Huang, Jui-Hsien; Lin, Chia-Her; Dalton Transactions  (2009) 8631–8643; doi:10.1039/b908164j

data_7002448
_publ_section_title
;
 Deprotonation and reductive addition reactions of hypervalent
 aluminium dihydride compounds containing substituted pyrrolyl ligands
 with phenols, ketones, and aldehydes
;
_journal_issue                   40
_journal_name_full               'Dalton Transactions'
_journal_page_first              8631
_journal_page_last               8643
_journal_paper_doi               10.1039/b908164j
_journal_year                    2009
_chemical_formula_sum            'C16 H23 Al Cl2 N4'
_chemical_formula_weight         369.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 110.3530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3892(4)
_cell_length_b                   10.8311(4)
_cell_length_c                   13.4949(5)
_cell_measurement_reflns_used    9192
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.96
_cell_measurement_theta_min      2.48
_cell_volume                     1834.85(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30689
_diffrn_reflns_theta_full        28.98
_diffrn_reflns_theta_max         28.98
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.9053
_exptl_absorpt_correction_T_min  0.7643
_exptl_absorpt_correction_type   'Empirical Used SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0387P)^2^+0.8896P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                4305
_reflns_number_total             4872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908164j.txt
_cod_data_source_block           ya87am
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1834.84(11)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7002448