#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/62/7016223.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_7016223
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         'C18 H36 Al N3'
_chemical_formula_sum            'C18 H36 Al N3'
_chemical_formula_weight         321.48
_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                 102.188(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4122(7)
_cell_length_b                   17.7071(11)
_cell_length_c                   10.7696(7)
_cell_measurement_reflns_used    2657
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.990
_cell_measurement_theta_min      2.3
_cell_volume                     1940.8(2)
_computing_cell_refinement       'SAINT v6.280a (Bruker, 2004)'
_computing_data_collection       'APEX2 v1.0-22 (Bruker, 2004)'
_computing_data_reduction        'SAINT v6.280a (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.931
_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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8712
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            'pale yellow-orange'
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0548
_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)+(0.0621P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                2596
_reflns_number_total             4358
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10442j.txt
_cod_data_source_block           wy331
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7016223
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.74412(6) 0.99780(4) 0.74206(6) 0.01807(17) Uani 1 1 d . . .
C1 C 0.5962(2) 0.79434(13) 1.0721(2) 0.0265(5) Uani 1 1 d . . .
H1A H 0.5732 0.8334 1.1253 0.040 Uiso 1 1 calc R . .
H1B H 0.6353 0.7528 1.1240 0.040 Uiso 1 1 calc R . .
H1C H 0.5186 0.7773 1.0141 0.040 Uiso 1 1 calc R . .
C2 C 0.6941(2) 0.82535(11) 0.9973(2) 0.0208(5) Uani 1 1 d . . .
C3 C 0.7321(2) 0.76353(12) 0.9135(2) 0.0270(5) Uani 1 1 d . . .
H3A H 0.7936 0.7833 0.8668 0.040 Uiso 1 1 calc R . .
H3B H 0.6550 0.7461 0.8552 0.040 Uiso 1 1 calc R . .
H3C H 0.7716 0.7222 0.9656 0.040 Uiso 1 1 calc R . .
C4 C 0.8159(2) 0.85282(13) 1.0899(2) 0.0282(6) Uani 1 1 d . . .
H4A H 0.8778 0.8724 1.0435 0.042 Uiso 1 1 calc R . .
H4B H 0.8549 0.8115 1.1423 0.042 Uiso 1 1 calc R . .
H4C H 0.7919 0.8919 1.1424 0.042 Uiso 1 1 calc R . .
C5 C 0.5143(2) 0.87989(12) 0.8275(2) 0.0194(5) Uani 1 1 d . . .
H5A H 0.4488 0.8631 0.8735 0.023 Uiso 1 1 calc R . .
H5B H 0.5237 0.8412 0.7663 0.023 Uiso 1 1 calc R . .
C6 C 0.4707(2) 0.95214(12) 0.75970(19) 0.0189(5) Uani 1 1 d . . .
C7 C 0.3503(2) 0.98630(12) 0.7302(2) 0.0209(5) Uani 1 1 d . . .
H7A H 0.2740 0.9699 0.7537 0.025 Uiso 1 1 calc R . .
C8 C 0.3636(2) 1.05148(12) 0.6571(2) 0.0208(5) Uani 1 1 d . . .
H8A H 0.2978 1.0856 0.6229 0.025 Uiso 1 1 calc R . .
C9 C 0.4920(2) 1.05417(11) 0.64690(19) 0.0174(5) Uani 1 1 d . . .
C10 C 0.5704(2) 1.11071(12) 0.5913(2) 0.0218(5) Uani 1 1 d . . .
H10A H 0.5760 1.1576 0.6387 0.026 Uiso 1 1 calc R . .
H10B H 0.5278 1.1211 0.5039 0.026 Uiso 1 1 calc R . .
C11 C 0.8067(2) 1.13864(12) 0.5791(2) 0.0205(5) Uani 1 1 d . . .
C12 C 0.8289(3) 1.19588(13) 0.6877(2) 0.0282(6) Uani 1 1 d . . .
H12A H 0.7486 1.2225 0.6875 0.042 Uiso 1 1 calc R . .
H12B H 0.8956 1.2311 0.6767 0.042 Uiso 1 1 calc R . .
H12C H 0.8565 1.1699 0.7672 0.042 Uiso 1 1 calc R . .
C13 C 0.7631(2) 1.18057(12) 0.4533(2) 0.0254(5) Uani 1 1 d . . .
H13A H 0.6830 1.2074 0.4536 0.038 Uiso 1 1 calc R . .
H13B H 0.7487 1.1449 0.3846 0.038 Uiso 1 1 calc R . .
H13C H 0.8301 1.2157 0.4426 0.038 Uiso 1 1 calc R . .
C14 C 0.9334(2) 1.09575(13) 0.5786(2) 0.0284(5) Uani 1 1 d . . .
H14A H 0.9604 1.0691 0.6574 0.043 Uiso 1 1 calc R . .
H14B H 1.0009 1.1308 0.5685 0.043 Uiso 1 1 calc R . .
H14C H 0.9189 1.0604 0.5095 0.043 Uiso 1 1 calc R . .
C15 C 0.8370(2) 0.91518(12) 0.6756(2) 0.0220(5) Uani 1 1 d . . .
H15A H 0.7839 0.8698 0.6704 0.026 Uiso 1 1 calc R . .
H15B H 0.8448 0.9280 0.5899 0.026 Uiso 1 1 calc R . .
C16 C 0.9743(2) 0.89757(14) 0.7540(2) 0.0309(6) Uani 1 1 d . . .
H16A H 1.0121 0.8569 0.7150 0.046 Uiso 1 1 calc R . .
H16B H 0.9679 0.8832 0.8385 0.046 Uiso 1 1 calc R . .
H16C H 1.0288 0.9416 0.7578 0.046 Uiso 1 1 calc R . .
C17 C 0.7297(2) 1.09749(13) 0.9588(2) 0.0276(6) Uani 1 1 d . . .
H17A H 0.7754 1.1192 1.0374 0.041 Uiso 1 1 calc R . .
H17B H 0.6571 1.0679 0.9736 0.041 Uiso 1 1 calc R . .
H17C H 0.6976 1.1370 0.8993 0.041 Uiso 1 1 calc R . .
C18 C 0.8238(2) 1.04675(12) 0.9044(2) 0.0199(5) Uani 1 1 d . . .
H18A H 0.8572 1.0079 0.9663 0.024 Uiso 1 1 calc R . .
H18B H 0.8979 1.0769 0.8923 0.024 Uiso 1 1 calc R . .
N1 N 0.70545(18) 1.07990(9) 0.59675(16) 0.0181(4) Uani 1 1 d . . .
H1 H 0.6979 1.0511 0.5209 0.022 Uiso 1 1 d . . .
N2 N 0.64081(17) 0.89131(9) 0.91684(16) 0.0190(4) Uani 1 1 d . . .
H2 H 0.6197 0.9302 0.9788 0.023 Uiso 1 1 d . . .
N3 N 0.55950(16) 0.99355(9) 0.70905(15) 0.0162(4) Uani 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'
Al Al 0.0645 0.0514 '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'
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
N3 Al1 C15 117.53(9) . . ?
N3 Al1 C18 114.01(9) . . ?
C15 Al1 C18 120.14(10) . . ?
N3 Al1 N1 81.96(7) . . ?
C15 Al1 N1 105.86(8) . . ?
C18 Al1 N1 109.48(8) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 C4 106.71(17) . . ?
N2 C2 C3 109.29(17) . . ?
C4 C2 C3 109.51(19) . . ?
N2 C2 C1 112.35(18) . . ?
C4 C2 C1 109.04(18) . . ?
C3 C2 C1 109.86(18) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 109.84(17) . . ?
N2 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
N2 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C7 C6 N3 109.33(18) . . ?
C7 C6 C5 131.38(19) . . ?
N3 C6 C5 119.20(18) . . ?
C6 C7 C8 107.24(19) . . ?
C6 C7 H7A 126.4 . . ?
C8 C7 H7A 126.4 . . ?
C9 C8 C7 106.6(2) . . ?
C9 C8 H8A 126.7 . . ?
C7 C8 H8A 126.7 . . ?
C8 C9 N3 109.99(18) . . ?
C8 C9 C10 133.1(2) . . ?
N3 C9 C10 116.79(18) . . ?
C9 C10 N1 109.16(16) . . ?
C9 C10 H10A 109.8 . . ?
N1 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
N1 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
N1 C11 C12 110.81(17) . . ?
N1 C11 C14 106.46(16) . . ?
C12 C11 C14 110.0(2) . . ?
N1 C11 C13 111.03(18) . . ?
C12 C11 C13 108.98(17) . . ?
C14 C11 C13 109.52(18) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 Al1 115.06(15) . . ?
C16 C15 H15A 108.5 . . ?
Al1 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
Al1 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C17 C18 Al1 114.41(16) . . ?
C17 C18 H18A 108.7 . . ?
Al1 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
Al1 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C10 N1 C11 114.57(15) . . ?
C10 N1 Al1 108.07(12) . . ?
C11 N1 Al1 122.31(13) . . ?
C10 N1 H1 104.8 . . ?
C11 N1 H1 101.1 . . ?
Al1 N1 H1 103.6 . . ?
C5 N2 C2 116.38(16) . . ?
C5 N2 H2 103.6 . . ?
C2 N2 H2 104.8 . . ?
C6 N3 C9 106.88(17) . . ?
C6 N3 Al1 133.63(14) . . ?
C9 N3 Al1 117.22(14) . . ?
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 N3 1.8811(18) . ?
Al1 C15 1.970(2) . ?
Al1 C18 1.971(2) . ?
Al1 N1 2.1116(18) . ?
C1 C2 1.529(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N2 1.490(3) . ?
C2 C4 1.519(3) . ?
C2 C3 1.523(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 N2 1.472(3) . ?
C5 C6 1.495(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.367(3) . ?
C6 N3 1.380(3) . ?
C7 C8 1.420(3) . ?
C7 H7A 0.9300 . ?
C8 C9 1.364(3) . ?
C8 H8A 0.9300 . ?
C9 N3 1.377(3) . ?
C9 C10 1.495(3) . ?
C10 N1 1.498(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N1 1.521(3) . ?
C11 C12 1.528(3) . ?
C11 C14 1.524(3) . ?
C11 C13 1.528(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.531(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.533(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
N1 H1 0.9520 . ?
N2 H2 1.0147 . ?
