#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:50:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179866 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/62/7016220.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_7016220
loop_
_publ_author_name
'Huang, Wen-Yen'
'Chuang, Sheng-Jie'
'Chunag, Nien-Tsu'
'Hsiao, Ching-Sheng'
'Datta, Amitabha'
'Chen, Shau-Jiun'
'Hu, Ching-Han'
'Huang, Jui-Hsien'
'Lee, Ting-Yu'
'Lin, Chia-Her'
_publ_section_title
;
 Aluminium complexes containing bidentate and symmetrical tridentate
 pincer type pyrrolyl ligands: synthesis, reactions and ring opening
 polymerization.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7423
_journal_page_last               7433
_journal_paper_doi               10.1039/c1dt10442j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C16 H32 Al N3'
_chemical_formula_sum            'C16 H32 Al N3'
_chemical_formula_weight         293.43
_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                103.080(5)
_cell_angle_beta                 96.371(5)
_cell_angle_gamma                102.129(5)
_cell_formula_units_Z            2
_cell_length_a                   9.0135(8)
_cell_length_b                   9.9804(9)
_cell_length_c                   10.8491(8)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.760
_cell_volume                     916.46(14)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11521
_diffrn_reflns_theta_full        28.79
_diffrn_reflns_theta_max         28.79
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.9789
_exptl_absorpt_correction_T_min  0.9583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         4721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0403
_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)+(0.0529P)²+0.1910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                3781
_reflns_number_total             4721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10442j.txt
_cod_data_source_block           shj123_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        916.46(13)
_cod_database_code               7016220
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 0.53235(5) 0.72010(4) 0.29025(4) 0.03116(12) Uani 1 1 d . . .
C1 C 0.69837(15) 0.84929(14) 0.24054(13) 0.0324(3) Uani 1 1 d . . .
H1A H 0.6539 0.8942 0.1789 0.049 Uiso 1 1 calc R . .
H1B H 0.7678 0.7955 0.2011 0.049 Uiso 1 1 calc R . .
H1C H 0.7560 0.9225 0.3169 0.049 Uiso 1 1 calc R . .
C2 C 0.41743(15) 0.79106(15) 0.42430(12) 0.0331(3) Uani 1 1 d . . .
H2A H 0.4795 0.8080 0.5089 0.050 Uiso 1 1 calc R . .
H2B H 0.3210 0.7206 0.4172 0.050 Uiso 1 1 calc R . .
H2C H 0.3946 0.8799 0.4136 0.050 Uiso 1 1 calc R . .
C4 C 0.97679(15) 0.76066(16) 0.46617(14) 0.0378(3) Uani 1 1 d . . .
H4A H 0.9455 0.8055 0.3993 0.057 Uiso 1 1 calc R . .
H4B H 1.0015 0.6714 0.4264 0.057 Uiso 1 1 calc R . .
H4C H 1.0677 0.8243 0.5246 0.057 Uiso 1 1 calc R . .
C5 C 0.84536(14) 0.73074(14) 0.54129(11) 0.0286(3) Uani 1 1 d . . .
C6 C 0.81202(17) 0.87022(15) 0.60871(13) 0.0380(3) Uani 1 1 d . . .
H6A H 0.7268 0.8508 0.6560 0.057 Uiso 1 1 calc R . .
H6B H 0.7838 0.9199 0.5448 0.057 Uiso 1 1 calc R . .
H6C H 0.9040 0.9296 0.6686 0.057 Uiso 1 1 calc R . .
C7 C 0.89056(18) 0.65394(18) 0.64169(13) 0.0426(4) Uani 1 1 d . . .
H7A H 0.9167 0.5664 0.5990 0.064 Uiso 1 1 calc R . .
H7B H 0.8041 0.6307 0.6868 0.064 Uiso 1 1 calc R . .
H7C H 0.9798 0.7156 0.7035 0.064 Uiso 1 1 calc R . .
C8 C 0.70998(17) 0.50059(14) 0.38426(15) 0.0379(3) Uani 1 1 d . . .
H8A H 0.7146 0.4421 0.4465 0.045 Uiso 1 1 calc R . .
H8B H 0.8043 0.5060 0.3449 0.045 Uiso 1 1 calc R . .
C9 C 0.57156(15) 0.43457(13) 0.28305(13) 0.0299(3) Uani 1 1 d . . .
C10 C 0.50261(16) 0.29581(13) 0.21814(13) 0.0330(3) Uani 1 1 d . . .
H10 H 0.5276 0.2135 0.2358 0.040 Uiso 1 1 calc R . .
C11 C 0.38714(15) 0.29977(13) 0.11993(12) 0.0308(3) Uani 1 1 d . . .
H11 H 0.3206 0.2206 0.0584 0.037 Uiso 1 1 calc R . .
C12 C 0.39011(14) 0.44088(12) 0.13111(11) 0.0264(3) Uani 1 1 d . . .
C13 C 0.28917(15) 0.51351(13) 0.06616(13) 0.0319(3) Uani 1 1 d . . .
H13A H 0.1856 0.4933 0.0903 0.038 Uiso 1 1 calc R . .
H13B H 0.2783 0.4780 -0.0281 0.038 Uiso 1 1 calc R . .
C14 C 0.24576(14) 0.75662(13) 0.08045(12) 0.0268(3) Uani 1 1 d . . .
C15 C 0.16288(16) 0.70721(17) -0.05893(13) 0.0383(3) Uani 1 1 d . . .
H15A H 0.0994 0.6104 -0.0753 0.057 Uiso 1 1 calc R . .
H15B H 0.2390 0.7090 -0.1168 0.057 Uiso 1 1 calc R . .
H15C H 0.0972 0.7706 -0.0740 0.057 Uiso 1 1 calc R . .
C16 C 0.12663(16) 0.74811(16) 0.17008(13) 0.0354(3) Uani 1 1 d . . .
H16A H 0.1790 0.7837 0.2594 0.053 Uiso 1 1 calc R . .
H16B H 0.0695 0.6493 0.1552 0.053 Uiso 1 1 calc R . .
H16C H 0.0551 0.8059 0.1530 0.053 Uiso 1 1 calc R . .
C17 C 0.33876(17) 0.90944(14) 0.10726(14) 0.0382(3) Uani 1 1 d . . .
H17A H 0.4154 0.9150 0.0501 0.057 Uiso 1 1 calc R . .
H17B H 0.3910 0.9416 0.1967 0.057 Uiso 1 1 calc R . .
H17C H 0.2697 0.9700 0.0923 0.057 Uiso 1 1 calc R . .
N1 N 0.50260(12) 0.52366(10) 0.23065(10) 0.0269(2) Uani 1 1 d . . .
N2 N 0.35892(11) 0.66975(10) 0.10575(9) 0.0241(2) Uani 1 1 d . . .
H2D H 0.4224 0.6816 0.0451 0.029 Uiso 1 1 calc R . .
N5 N 0.70107(12) 0.64523(11) 0.45126(10) 0.0261(2) Uani 1 1 d . . .
H5A H 0.6254 0.6288 0.4972 0.031 Uiso 1 1 d . . .
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'
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
N1 Al1 C2 117.88(6) . . ?
N1 Al1 C1 120.16(5) . . ?
C2 Al1 C1 121.19(6) . . ?
N1 Al1 N2 77.94(4) . . ?
C2 Al1 N2 103.07(5) . . ?
C1 Al1 N2 97.21(5) . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Al1 C2 H2A 109.5 . . ?
Al1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Al1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N5 C5 C6 106.85(10) . . ?
N5 C5 C4 110.08(10) . . ?
C6 C5 C4 109.56(11) . . ?
N5 C5 C7 111.26(11) . . ?
C6 C5 C7 109.31(11) . . ?
C4 C5 C7 109.72(12) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N5 C8 C9 109.10(11) . . ?
N5 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
N5 C8 H8B 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
N1 C9 C10 109.57(12) . . ?
N1 C9 C8 117.46(11) . . ?
C10 C9 C8 132.59(12) . . ?
C9 C10 C11 106.73(12) . . ?
C9 C10 H10 126.6 . . ?
C11 C10 H10 126.6 . . ?
C12 C11 C10 106.69(11) . . ?
C12 C11 H11 126.7 . . ?
C10 C11 H11 126.7 . . ?
N1 C12 C11 109.56(12) . . ?
N1 C12 C13 117.38(10) . . ?
C11 C12 C13 132.77(12) . . ?
C12 C13 N2 109.11(10) . . ?
C12 C13 H13A 109.9 . . ?
N2 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
N2 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
N2 C14 C17 106.60(10) . . ?
N2 C14 C16 110.62(10) . . ?
C17 C14 C16 109.40(11) . . ?
N2 C14 C15 111.60(10) . . ?
C17 C14 C15 109.34(11) . . ?
C16 C14 C15 109.23(11) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 N1 C9 107.44(10) . . ?
C12 N1 Al1 123.65(9) . . ?
C9 N1 Al1 128.51(9) . . ?
C13 N2 C14 113.27(9) . . ?
C13 N2 Al1 108.39(8) . . ?
C14 N2 Al1 124.83(7) . . ?
C13 N2 H2D 102.3 . . ?
C14 N2 H2D 102.3 . . ?
Al1 N2 H2D 102.3 . . ?
C8 N5 C5 113.89(10) . . ?
C8 N5 H5A 103.4 . . ?
C5 N5 H5A 108.7 . . ?
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 N1 1.8709(11) . ?
Al1 C2 1.9662(13) . ?
Al1 C1 1.9687(12) . ?
Al1 N2 2.2855(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 C5 1.5273(17) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N5 1.4994(16) . ?
C5 C6 1.5254(19) . ?
C5 C7 1.5331(19) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N5 1.4851(17) . ?
C8 C9 1.4898(19) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N1 1.3722(17) . ?
C9 C10 1.3784(17) . ?
C10 C11 1.418(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.3802(17) . ?
C11 H11 0.9500 . ?
C12 N1 1.3704(16) . ?
C12 C13 1.4885(19) . ?
C13 N2 1.4955(15) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N2 1.5114(16) . ?
C14 C17 1.5236(17) . ?
C14 C16 1.5285(16) . ?
C14 C15 1.5313(18) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N2 H2D 0.9300 . ?
N5 H5A 0.8977 . ?
