#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:28:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179724 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/24/7002450.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7002450
loop_
_publ_author_name
'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'
_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            'C36 H40 Al N3 O2'
_chemical_formula_weight         573.69
_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                90.608(2)
_cell_angle_beta                 107.021(2)
_cell_angle_gamma                104.025(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7181(3)
_cell_length_b                   11.9863(4)
_cell_length_c                   14.7312(5)
_cell_measurement_temperature    150(2)
_cell_volume                     1585.71(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30540
_diffrn_reflns_theta_full        29.02
_diffrn_reflns_theta_max         29.02
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9745
_exptl_absorpt_correction_T_min  0.9546
_exptl_absorpt_correction_type   'Empirical Used SADABS'
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         8386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0456
_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/[σ²(Fo²)+(0.0465P)²+0.1172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                5408
_reflns_number_total             8386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908164j.txt
_cod_data_source_block           ic137dm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_database_code               7002450
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.02559(5) 0.30421(4) 0.30183(3) 0.02075(11) Uani 1 1 d . . .
N1 N 0.18262(14) 0.48299(11) 0.34456(8) 0.0252(3) Uani 1 1 d . . .
N2 N -0.09806(14) 0.39455(11) 0.31408(9) 0.0259(3) Uani 1 1 d . . .
N3 N -0.19388(13) 0.17550(10) 0.28885(8) 0.0230(3) Uani 1 1 d . . .
O1 O 0.05148(11) 0.27659(8) 0.19375(6) 0.0239(2) Uani 1 1 d . . .
O2 O 0.12937(11) 0.23910(8) 0.39083(7) 0.0228(2) Uani 1 1 d . . .
C1 C 0.33403(19) 0.48710(15) 0.40586(13) 0.0395(4) Uani 1 1 d . . .
H1A H 0.3818 0.4449 0.3722 0.059 Uiso 1 1 calc R . .
H1B H 0.3286 0.4515 0.4647 0.059 Uiso 1 1 calc R . .
H1C H 0.3924 0.5676 0.4215 0.059 Uiso 1 1 calc R . .
C2 C 0.1930(2) 0.53772(14) 0.25593(11) 0.0354(4) Uani 1 1 d . . .
H2A H 0.2553 0.6171 0.2724 0.053 Uiso 1 1 calc R . .
H2B H 0.0931 0.5385 0.2158 0.053 Uiso 1 1 calc R . .
H2C H 0.2374 0.4937 0.2212 0.053 Uiso 1 1 calc R . .
C3 C 0.11085(19) 0.55080(14) 0.39391(11) 0.0324(4) Uani 1 1 d . . .
H3A H 0.1436 0.6340 0.3859 0.039 Uiso 1 1 calc R . .
H3B H 0.1390 0.5402 0.4629 0.039 Uiso 1 1 calc R . .
C4 C -0.05414(19) 0.50752(13) 0.34994(11) 0.0297(4) Uani 1 1 d . . .
C5 C -0.1792(2) 0.54519(15) 0.34231(13) 0.0403(4) Uani 1 1 d . . .
H5 H -0.1814 0.6207 0.3609 0.048 Uiso 1 1 calc R . .
C6 C -0.3042(2) 0.45105(15) 0.30179(13) 0.0384(4) Uani 1 1 d . . .
H6 H -0.4059 0.4512 0.2884 0.046 Uiso 1 1 calc R . .
C7 C -0.25042(17) 0.35980(14) 0.28557(11) 0.0280(3) Uani 1 1 d . . .
C8 C -0.31109(17) 0.23663(13) 0.24571(11) 0.0279(3) Uani 1 1 d . . .
H8A H -0.4032 0.2017 0.2620 0.034 Uiso 1 1 calc R . .
H8B H -0.3347 0.2312 0.1755 0.034 Uiso 1 1 calc R . .
C9 C -0.19317(18) 0.15334(14) 0.38792(11) 0.0311(4) Uani 1 1 d . . .
H9A H -0.2885 0.1012 0.3869 0.047 Uiso 1 1 calc R . .
H9B H -0.1784 0.2264 0.4243 0.047 Uiso 1 1 calc R . .
H9C H -0.1121 0.1178 0.4179 0.047 Uiso 1 1 calc R . .
C10 C -0.22754(18) 0.06247(13) 0.23465(11) 0.0293(4) Uani 1 1 d . . .
H10A H -0.1468 0.0252 0.2609 0.044 Uiso 1 1 calc R . .
H10B H -0.2369 0.0740 0.1676 0.044 Uiso 1 1 calc R . .
H10C H -0.3212 0.0133 0.2396 0.044 Uiso 1 1 calc R . .
C11 C -0.00263(17) 0.30605(13) 0.10043(10) 0.0243(3) Uani 1 1 d . . .
H11 H -0.0418 0.3754 0.1032 0.029 Uiso 1 1 calc R . .
C12 C -0.12928(17) 0.20825(14) 0.04049(10) 0.0264(3) Uani 1 1 d . . .
C13 C -0.26622(19) 0.22636(17) -0.00869(11) 0.0379(4) Uani 1 1 d . . .
H13 H -0.2809 0.3018 -0.0071 0.045 Uiso 1 1 calc R . .
C14 C -0.11053(19) 0.09702(14) 0.03631(11) 0.0316(4) Uani 1 1 d . . .
H14 H -0.0170 0.0834 0.0690 0.038 Uiso 1 1 calc R . .
C15 C -0.3826(2) 0.1347(2) -0.06054(13) 0.0502(5) Uani 1 1 d . . .
H15 H -0.4759 0.1478 -0.0943 0.060 Uiso 1 1 calc R . .
C16 C -0.2265(2) 0.00594(16) -0.01485(12) 0.0423(5) Uani 1 1 d . . .
H16 H -0.2125 -0.0697 -0.0169 0.051 Uiso 1 1 calc R . .
C17 C -0.3623(2) 0.0253(2) -0.06282(13) 0.0515(6) Uani 1 1 d . . .
H17 H -0.4422 -0.0372 -0.0976 0.062 Uiso 1 1 calc R . .
C18 C 0.12123(17) 0.33626(12) 0.05365(10) 0.0247(3) Uani 1 1 d . . .
C19 C 0.09482(19) 0.38543(14) -0.03299(11) 0.0332(4) Uani 1 1 d . . .
H19 H 0.0011 0.4015 -0.0610 0.040 Uiso 1 1 calc R . .
C20 C 0.25848(19) 0.31381(15) 0.09346(12) 0.0341(4) Uani 1 1 d . . .
H20 H 0.2792 0.2812 0.1529 0.041 Uiso 1 1 calc R . .
C21 C 0.2028(2) 0.41140(15) -0.07909(12) 0.0395(4) Uani 1 1 d . . .
H21 H 0.1835 0.4458 -0.1378 0.047 Uiso 1 1 calc R . .
C22 C 0.3660(2) 0.33874(16) 0.04673(13) 0.0431(4) Uani 1 1 d . . .
H22 H 0.4596 0.3224 0.0743 0.052 Uiso 1 1 calc R . .
C23 C 0.3385(2) 0.38705(16) -0.03932(13) 0.0428(5) Uani 1 1 d . . .
H23 H 0.4125 0.4034 -0.0710 0.051 Uiso 1 1 calc R . .
C24 C 0.24095(16) 0.18398(12) 0.38658(10) 0.0209(3) Uani 1 1 d . . .
H24 H 0.2968 0.2257 0.3445 0.025 Uiso 1 1 calc R . .
C25 C 0.17069(15) 0.05948(12) 0.34479(10) 0.0202(3) Uani 1 1 d . . .
C26 C 0.09896(16) -0.01918(13) 0.39635(10) 0.0242(3) Uani 1 1 d . . .
H26 H 0.0980 0.0053 0.4576 0.029 Uiso 1 1 calc R . .
C27 C 0.17114(17) 0.02104(13) 0.25582(10) 0.0264(3) Uani 1 1 d . . .
H27 H 0.2200 0.0729 0.2199 0.032 Uiso 1 1 calc R . .
C28 C 0.02998(17) -0.13135(14) 0.35938(11) 0.0299(4) Uani 1 1 d . . .
H28 H -0.0180 -0.1837 0.3954 0.036 Uiso 1 1 calc R . .
C29 C 0.10100(19) -0.09235(14) 0.21848(11) 0.0335(4) Uani 1 1 d . . .
H29 H 0.1020 -0.1174 0.1573 0.040 Uiso 1 1 calc R . .
C30 C 0.02987(19) -0.16876(14) 0.26996(11) 0.0327(4) Uani 1 1 d . . .
H30 H -0.0187 -0.2462 0.2444 0.039 Uiso 1 1 calc R . .
C31 C 0.34966(16) 0.18750(12) 0.48561(10) 0.0211(3) Uani 1 1 d . . .
C32 C 0.31853(17) 0.21921(14) 0.56633(11) 0.0283(4) Uani 1 1 d . . .
H32 H 0.2322 0.2461 0.5599 0.034 Uiso 1 1 calc R . .
C33 C 0.47809(18) 0.15094(14) 0.49713(11) 0.0323(4) Uani 1 1 d . . .
H33 H 0.5027 0.1303 0.4425 0.039 Uiso 1 1 calc R . .
C34 C 0.41111(19) 0.21241(15) 0.65658(11) 0.0353(4) Uani 1 1 d . . .
H34 H 0.3878 0.2345 0.7113 0.042 Uiso 1 1 calc R . .
C35 C 0.57117(19) 0.14407(15) 0.58730(13) 0.0388(4) Uani 1 1 d . . .
H35 H 0.6588 0.1188 0.5940 0.047 Uiso 1 1 calc R . .
C36 C 0.53693(19) 0.17372(14) 0.66710(12) 0.0355(4) Uani 1 1 d . . .
H36 H 0.5995 0.1676 0.7289 0.043 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O2 111.34(5) . . ?
O1 Al1 N2 121.58(5) . . ?
O2 Al1 N2 127.08(5) . . ?
O1 Al1 N3 101.90(5) . . ?
O2 Al1 N3 94.84(5) . . ?
N2 Al1 N3 75.88(5) . . ?
O1 Al1 N1 99.31(5) . . ?
O2 Al1 N1 94.98(5) . . ?
N2 Al1 N1 76.82(5) . . ?
N3 Al1 N1 151.47(5) . . ?
C1 N1 C2 108.74(13) . . ?
C1 N1 C3 109.87(12) . . ?
C2 N1 C3 107.75(12) . . ?
C1 N1 Al1 115.58(10) . . ?
C2 N1 Al1 107.85(9) . . ?
C3 N1 Al1 106.78(9) . . ?
C4 N2 C7 108.67(13) . . ?
C4 N2 Al1 126.11(11) . . ?
C7 N2 Al1 125.18(10) . . ?
C10 N3 C9 107.66(12) . . ?
C10 N3 C8 110.08(12) . . ?
C9 N3 C8 109.22(11) . . ?
C10 N3 Al1 118.25(9) . . ?
C9 N3 Al1 105.82(9) . . ?
C8 N3 Al1 105.51(9) . . ?
C11 O1 Al1 135.78(9) . . ?
C24 O2 Al1 128.07(8) . . ?
N1 C3 C4 107.49(12) . . ?
N2 C4 C5 108.24(15) . . ?
N2 C4 C3 113.27(13) . . ?
C5 C4 C3 138.14(15) . . ?
C4 C5 C6 107.53(15) . . ?
C7 C6 C5 106.77(15) . . ?
C6 C7 N2 108.78(15) . . ?
C6 C7 C8 137.91(15) . . ?
N2 C7 C8 113.31(13) . . ?
N3 C8 C7 106.98(12) . . ?
O1 C11 C12 110.82(12) . . ?
O1 C11 C18 111.10(12) . . ?
C12 C11 C18 109.88(11) . . ?
C13 C12 C14 118.55(16) . . ?
C13 C12 C11 121.40(15) . . ?
C14 C12 C11 120.02(14) . . ?
C12 C13 C15 120.48(18) . . ?
C16 C14 C12 120.86(17) . . ?
C17 C15 C13 120.07(18) . . ?
C17 C16 C14 119.84(18) . . ?
C15 C17 C16 120.19(18) . . ?
C20 C18 C19 118.56(15) . . ?
C20 C18 C11 122.10(13) . . ?
C19 C18 C11 119.31(14) . . ?
C21 C19 C18 121.19(16) . . ?
C18 C20 C22 120.20(16) . . ?
C23 C21 C19 119.70(16) . . ?
C23 C22 C20 120.78(17) . . ?
C22 C23 C21 119.56(16) . . ?
O2 C24 C25 110.24(11) . . ?
O2 C24 C31 110.38(11) . . ?
C25 C24 C31 109.88(11) . . ?
C27 C25 C26 118.27(13) . . ?
C27 C25 C24 122.47(13) . . ?
C26 C25 C24 119.24(12) . . ?
C28 C26 C25 120.79(13) . . ?
C25 C27 C29 120.84(14) . . ?
C26 C28 C30 120.53(15) . . ?
C30 C29 C27 120.22(14) . . ?
C29 C30 C28 119.35(15) . . ?
C32 C31 C33 118.19(13) . . ?
C32 C31 C24 121.28(13) . . ?
C33 C31 C24 120.39(13) . . ?
C31 C32 C34 121.11(14) . . ?
C31 C33 C35 120.90(15) . . ?
C36 C34 C32 120.15(15) . . ?
C36 C35 C33 120.20(15) . . ?
C35 C36 C34 119.43(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.7239(10) . ?
Al1 O2 1.7246(10) . ?
Al1 N2 1.8446(12) . ?
Al1 N3 2.2640(13) . ?
Al1 N1 2.2674(13) . ?
N1 C1 1.473(2) . ?
N1 C2 1.4862(19) . ?
N1 C3 1.4948(19) . ?
N2 C4 1.3665(19) . ?
N2 C7 1.370(2) . ?
N3 C10 1.4796(19) . ?
N3 C9 1.4844(18) . ?
N3 C8 1.4929(18) . ?
O1 C11 1.4028(16) . ?
O2 C24 1.4150(16) . ?
C3 C4 1.497(2) . ?
C4 C5 1.371(2) . ?
C5 C6 1.415(3) . ?
C6 C7 1.368(2) . ?
C7 C8 1.493(2) . ?
C11 C12 1.520(2) . ?
C11 C18 1.528(2) . ?
C12 C13 1.386(2) . ?
C12 C14 1.392(2) . ?
C13 C15 1.394(3) . ?
C14 C16 1.385(2) . ?
C15 C17 1.373(3) . ?
C16 C17 1.379(3) . ?
C18 C20 1.384(2) . ?
C18 C19 1.393(2) . ?
C19 C21 1.386(2) . ?
C20 C22 1.389(2) . ?
C21 C23 1.381(3) . ?
C22 C23 1.380(2) . ?
C24 C25 1.521(2) . ?
C24 C31 1.5235(19) . ?
C25 C27 1.3863(19) . ?
C25 C26 1.399(2) . ?
C26 C28 1.374(2) . ?
C27 C29 1.389(2) . ?
C28 C30 1.387(2) . ?
C29 C30 1.381(2) . ?
C31 C32 1.381(2) . ?
C31 C33 1.386(2) . ?
C32 C34 1.386(2) . ?
C33 C35 1.387(2) . ?
C34 C36 1.378(2) . ?
C35 C36 1.377(2) . ?
