#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:50:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179866 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/62/7016221.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_7016221
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         'C29 H50 Al N3 O'
_chemical_formula_sum            'C29 H50 Al N3 O'
_chemical_formula_weight         483.70
_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                 92.7340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1684(3)
_cell_length_b                   10.1390(2)
_cell_length_c                   16.2407(3)
_cell_measurement_reflns_used    2352
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.3
_cell_volume                     2823.81(9)
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2010)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2010)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48630
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         6832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0418
_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)+(0.0460P)²+0.9421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                4955
_reflns_number_total             6832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10442j.txt
_cod_data_source_block           shj75m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7016221
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 0.79842(2) 0.74680(4) 0.77236(3) 0.01756(11) Uani 1 1 d . . .
H1 H 0.8732(9) 0.6884(16) 0.7430(9) 0.021 Uiso 1 1 d . . .
C1 C 0.97717(10) 0.84144(18) 0.86913(13) 0.0371(4) Uani 1 1 d . . .
H1A H 0.9617 0.8211 0.9250 0.056 Uiso 1 1 calc R . .
H1B H 1.0331 0.8613 0.8704 0.056 Uiso 1 1 calc R . .
H1C H 0.9663 0.7653 0.8332 0.056 Uiso 1 1 calc R . .
C2 C 0.95163(10) 1.07869(17) 0.89178(11) 0.0330(4) Uani 1 1 d . . .
H2A H 0.9253 1.1576 0.8695 0.050 Uiso 1 1 calc R . .
H2B H 1.0082 1.0928 0.8941 0.050 Uiso 1 1 calc R . .
H2C H 0.9344 1.0614 0.9474 0.050 Uiso 1 1 calc R . .
C3 C 0.93132(9) 0.96043(16) 0.83614(10) 0.0228(3) Uani 1 1 d . . .
C4 C 0.95086(11) 0.9896(2) 0.74786(11) 0.0398(5) Uani 1 1 d . . .
H4A H 0.9405 0.9112 0.7138 0.060 Uiso 1 1 calc R . .
H4B H 1.0061 1.0135 0.7461 0.060 Uiso 1 1 calc R . .
H4C H 0.9186 1.0630 0.7267 0.060 Uiso 1 1 calc R . .
C5 C 0.79211(10) 1.03973(16) 0.81713(11) 0.0310(4) Uani 1 1 d . . .
H5A H 0.7587 1.0572 0.8640 0.037 Uiso 1 1 calc R . .
H5B H 0.8230 1.1201 0.8071 0.037 Uiso 1 1 calc R . .
C6 C 0.68080(9) 0.72263(15) 0.62354(9) 0.0237(3) Uani 1 1 d . . .
H6A H 0.7068 0.7165 0.5706 0.028 Uiso 1 1 calc R . .
H6B H 0.6252 0.6987 0.6136 0.028 Uiso 1 1 calc R . .
C7 C 0.68726(9) 0.85970(16) 0.65638(9) 0.0217(3) Uani 1 1 d . . .
C8 C 0.74219(9) 1.00686(15) 0.74170(10) 0.0225(3) Uani 1 1 d . . .
C9 C 0.68663(10) 1.07255(16) 0.69363(11) 0.0299(4) Uani 1 1 d . . .
H9 H 0.6739 1.1636 0.6966 0.036 Uiso 1 1 calc R . .
C10 C 0.65190(10) 0.97816(17) 0.63870(11) 0.0295(4) Uani 1 1 d . . .
H10 H 0.6118 0.9941 0.5976 0.035 Uiso 1 1 calc R . .
C11 C 0.66852(10) 0.43199(17) 0.60844(11) 0.0324(4) Uani 1 1 d . . .
H11A H 0.6290 0.4217 0.6496 0.049 Uiso 1 1 calc R . .
H11B H 0.6830 0.3450 0.5877 0.049 Uiso 1 1 calc R . .
H11C H 0.6473 0.4860 0.5626 0.049 Uiso 1 1 calc R . .
C12 C 0.80227(11) 0.52063(18) 0.58449(11) 0.0325(4) Uani 1 1 d . . .
H12A H 0.7785 0.5649 0.5359 0.049 Uiso 1 1 calc R . .
H12B H 0.8233 0.4351 0.5683 0.049 Uiso 1 1 calc R . .
H12C H 0.8445 0.5754 0.6086 0.049 Uiso 1 1 calc R . .
C13 C 0.77472(10) 0.41389(16) 0.71769(10) 0.0270(4) Uani 1 1 d . . .
H13A H 0.8216 0.4561 0.7423 0.041 Uiso 1 1 calc R . .
H13B H 0.7884 0.3272 0.6959 0.041 Uiso 1 1 calc R . .
H13C H 0.7362 0.4031 0.7598 0.041 Uiso 1 1 calc R . .
C14 C 0.74063(9) 0.49945(15) 0.64808(9) 0.0213(3) Uani 1 1 d . . .
C15 C 0.62097(9) 0.84025(16) 0.87633(11) 0.0282(4) Uani 1 1 d . . .
H15A H 0.6493 0.8593 0.8267 0.042 Uiso 1 1 calc R . .
H15B H 0.6575 0.8401 0.9246 0.042 Uiso 1 1 calc R . .
H15C H 0.5811 0.9080 0.8833 0.042 Uiso 1 1 calc R . .
C16 C 0.53215(9) 0.70214(18) 0.78635(10) 0.0294(4) Uani 1 1 d . . .
H16A H 0.4938 0.7738 0.7862 0.044 Uiso 1 1 calc R . .
H16B H 0.5050 0.6173 0.7812 0.044 Uiso 1 1 calc R . .
H16C H 0.5659 0.7134 0.7399 0.044 Uiso 1 1 calc R . .
C17 C 0.58195(8) 0.70512(15) 0.86762(9) 0.0204(3) Uani 1 1 d . . .
C18 C 0.52673(9) 0.69522(17) 0.93976(10) 0.0266(4) Uani 1 1 d . . .
H18A H 0.5574 0.6986 0.9922 0.040 Uiso 1 1 calc R . .
H18B H 0.4980 0.6118 0.9359 0.040 Uiso 1 1 calc R . .
H18C H 0.4898 0.7690 0.9369 0.040 Uiso 1 1 calc R . .
C19 C 0.63743(8) 0.58423(15) 0.87526(9) 0.0184(3) Uani 1 1 d . . .
C20 C 0.60123(9) 0.46062(15) 0.87768(9) 0.0213(3) Uani 1 1 d . . .
H20 H 0.5472 0.4549 0.8624 0.026 Uiso 1 1 calc R . .
C21 C 0.71951(8) 0.58762(14) 0.88966(8) 0.0165(3) Uani 1 1 d . . .
C22 C 0.75791(8) 0.47831(15) 0.92903(9) 0.0179(3) Uani 1 1 d . . .
C23 C 0.85102(9) 0.61496(16) 1.02023(10) 0.0244(3) Uani 1 1 d . . .
H23A H 0.9050 0.6218 1.0422 0.037 Uiso 1 1 calc R . .
H23B H 0.8158 0.6123 1.0659 0.037 Uiso 1 1 calc R . .
H23C H 0.8384 0.6916 0.9853 0.037 Uiso 1 1 calc R . .
C24 C 0.84132(8) 0.48802(15) 0.96876(9) 0.0188(3) Uani 1 1 d . . .
C25 C 0.90275(8) 0.48346(16) 0.90337(9) 0.0227(3) Uani 1 1 d . . .
H25A H 0.8977 0.4006 0.8725 0.034 Uiso 1 1 calc R . .
H25B H 0.9549 0.4889 0.9303 0.034 Uiso 1 1 calc R . .
H25C H 0.8949 0.5580 0.8654 0.034 Uiso 1 1 calc R . .
C26 C 0.85840(9) 0.37322(16) 1.02876(10) 0.0270(4) Uani 1 1 d . . .
H26A H 0.8595 0.2903 0.9979 0.041 Uiso 1 1 calc R . .
H26B H 0.8175 0.3689 1.0688 0.041 Uiso 1 1 calc R . .
H26C H 0.9090 0.3873 1.0579 0.041 Uiso 1 1 calc R . .
C27 C 0.71715(8) 0.36028(15) 0.93199(9) 0.0199(3) Uani 1 1 d . . .
H27 H 0.7427 0.2856 0.9561 0.024 Uiso 1 1 calc R . .
C28 C 0.64034(9) 0.34633(15) 0.90121(9) 0.0210(3) Uani 1 1 d . . .
C29 C 0.60106(10) 0.21313(16) 0.89653(10) 0.0272(4) Uani 1 1 d . . .
H29A H 0.5443 0.2250 0.8935 0.041 Uiso 1 1 calc R . .
H29B H 0.6164 0.1616 0.9457 0.041 Uiso 1 1 calc R . .
H29C H 0.6169 0.1663 0.8473 0.041 Uiso 1 1 calc R . .
N1 N 0.84602(7) 0.92584(12) 0.83768(8) 0.0202(3) Uani 1 1 d . . .
H3 H 0.8383 0.9088 0.8930 0.030 Uiso 1 1 calc R . .
N2 N 0.74297(7) 0.87742(12) 0.71840(8) 0.0198(3) Uani 1 1 d . . .
N3 N 0.71886(7) 0.62992(12) 0.68528(7) 0.0185(3) Uani 1 1 d . . .
H2 H 0.6780 0.6073 0.7181 0.028 Uiso 1 1 calc R . .
O1 O 0.76223(5) 0.69365(10) 0.86645(6) 0.0179(2) 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'
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 N2 116.11(6) . . ?
O1 Al1 N1 88.45(5) . . ?
N2 Al1 N1 79.03(5) . . ?
O1 Al1 N3 98.93(5) . . ?
N2 Al1 N3 78.13(5) . . ?
N1 Al1 N3 156.97(5) . . ?
N1 C3 C4 108.65(13) . . ?
N1 C3 C1 107.22(13) . . ?
C4 C3 C1 110.66(15) . . ?
N1 C3 C2 111.49(13) . . ?
C4 C3 C2 110.51(14) . . ?
C1 C3 C2 108.25(13) . . ?
C8 C5 N1 109.38(13) . . ?
C7 C6 N3 108.80(12) . . ?
N2 C7 C10 109.07(14) . . ?
N2 C7 C6 115.05(13) . . ?
C10 C7 C6 135.86(14) . . ?
N2 C8 C9 108.89(14) . . ?
N2 C8 C5 115.29(13) . . ?
C9 C8 C5 135.26(15) . . ?
C8 C9 C10 106.82(14) . . ?
C7 C10 C9 106.89(14) . . ?
N3 C14 C13 107.25(12) . . ?
N3 C14 C11 110.46(13) . . ?
C13 C14 C11 109.46(13) . . ?
N3 C14 C12 109.88(13) . . ?
C13 C14 C12 109.17(13) . . ?
C11 C14 C12 110.55(13) . . ?
C15 C17 C16 108.68(13) . . ?
C15 C17 C18 105.67(13) . . ?
C16 C17 C18 108.26(12) . . ?
C15 C17 C19 115.81(12) . . ?
C16 C17 C19 111.50(13) . . ?
C18 C17 C19 106.51(12) . . ?
C20 C19 C21 117.13(13) . . ?
C20 C19 C17 115.92(12) . . ?
C21 C19 C17 126.50(13) . . ?
C28 C20 C19 123.16(13) . . ?
O1 C21 C19 121.10(13) . . ?
O1 C21 C22 119.56(12) . . ?
C19 C21 C22 119.34(13) . . ?
C27 C22 C21 117.55(13) . . ?
C27 C22 C24 119.94(13) . . ?
C21 C22 C24 122.50(13) . . ?
C25 C24 C26 107.43(12) . . ?
C25 C24 C23 109.96(13) . . ?
C26 C24 C23 106.05(12) . . ?
C25 C24 C22 111.30(12) . . ?
C26 C24 C22 111.19(12) . . ?
C23 C24 C22 110.74(12) . . ?
C22 C27 C28 122.99(14) . . ?
C20 C28 C27 116.87(14) . . ?
C20 C28 C29 121.69(14) . . ?
C27 C28 C29 121.41(14) . . ?
C5 N1 C3 113.89(12) . . ?
C5 N1 Al1 108.06(9) . . ?
C3 N1 Al1 120.94(9) . . ?
C7 N2 C8 108.33(12) . . ?
C7 N2 Al1 125.97(11) . . ?
C8 N2 Al1 125.06(11) . . ?
C6 N3 C14 112.94(11) . . ?
C6 N3 Al1 108.73(9) . . ?
C14 N3 Al1 123.89(9) . . ?
C21 O1 Al1 134.20(9) . . ?
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 1.7612(11) . ?
Al1 N2 1.8299(13) . ?
Al1 N1 2.2374(13) . ?
Al1 N3 2.2552(13) . ?
C1 C3 1.524(2) . ?
C2 C3 1.532(2) . ?
C3 N1 1.5072(19) . ?
C3 C4 1.517(2) . ?
C5 C8 1.499(2) . ?
C5 N1 1.507(2) . ?
C6 C7 1.491(2) . ?
C6 N3 1.5011(18) . ?
C7 N2 1.3674(19) . ?
C7 C10 1.370(2) . ?
C8 N2 1.3662(19) . ?
C8 C9 1.375(2) . ?
C9 C10 1.420(2) . ?
C11 C14 1.529(2) . ?
C12 C14 1.529(2) . ?
C13 C14 1.520(2) . ?
C14 N3 1.5087(19) . ?
C15 C17 1.529(2) . ?
C16 C17 1.538(2) . ?
C17 C18 1.545(2) . ?
C17 C19 1.554(2) . ?
C19 C20 1.400(2) . ?
C19 C21 1.4180(19) . ?
C20 C28 1.384(2) . ?
C21 O1 1.3646(17) . ?
C21 C22 1.425(2) . ?
C22 C27 1.388(2) . ?
C22 C24 1.5454(19) . ?
C23 C24 1.539(2) . ?
C24 C25 1.533(2) . ?
C24 C26 1.537(2) . ?
C27 C28 1.395(2) . ?
C28 C29 1.510(2) . ?
