#------------------------------------------------------------------------------
#$Date: 2018-09-01 16:57:16 +0300 (Sat, 01 Sep 2018) $
#$Revision: 210304 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/89/4318945.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_4318945
loop_
_publ_author_name
'Yu, Ru-Ching'
'Hung, Chen-Hsiung'
'Huang, Jui-Hsien'
'Lee, Horng-Yi'
'Chen, Jwu-Ting'
_publ_section_title
;
 Four- and Five-Coordinate Aluminum Ketiminate Complexes:
 Synthesis, Characterization, and Ring-Opening Polymerization
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   24
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6450
_journal_page_last               6455
_journal_paper_doi               10.1021/ic025785j
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C36 H53 Al N2 O2'
_chemical_formula_weight         572.78
_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                70.1030(10)
_cell_angle_beta                 85.324(2)
_cell_angle_gamma                71.6600(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7606(7)
_cell_length_b                   12.3944(8)
_cell_length_c                   14.6146(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1739.0(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22378
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_correction_T_min  0.6089
_exptl_absorpt_correction_type   'Empirical Used SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.029
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         7691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0467P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                3314
_reflns_number_total             7691
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025785j_s4.cif
_cod_data_source_block           hjh049m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4318945
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 0.33928(6) 1.00437(6) 0.22294(5) 0.05214(19) Uani 1 1 d . . .
N1 N 0.19608(15) 1.14993(14) 0.13612(12) 0.0496(4) Uani 1 1 d . . .
N2 N 0.35140(14) 0.85387(14) 0.34433(12) 0.0468(4) Uani 1 1 d . . .
O1 O 0.30272(16) 0.91536(13) 0.15911(11) 0.0749(5) Uani 1 1 d . . .
O2 O 0.30855(14) 1.09153(12) 0.30497(11) 0.0657(4) Uani 1 1 d . . .
C1 C 0.2576(2) 0.9417(2) 0.07269(18) 0.0645(6) Uani 1 1 d . . .
C2 C 0.1887(2) 1.0551(2) 0.01905(17) 0.0708(7) Uani 1 1 d . . .
H2 H 0.1638 1.0683 -0.0443 0.085 Uiso 1 1 calc R . .
C3 C 0.1518(2) 1.1548(2) 0.05238(16) 0.0591(6) Uani 1 1 d . . .
C4 C 0.2834(3) 0.8352(2) 0.03805(18) 0.0967(9) Uani 1 1 d . . .
H4A H 0.3762 0.7990 0.0357 0.145 Uiso 1 1 calc R . .
H4B H 0.2446 0.8617 -0.0258 0.145 Uiso 1 1 calc R . .
H4C H 0.2460 0.7770 0.0822 0.145 Uiso 1 1 calc R . .
C5 C 0.0558(2) 1.2682(2) -0.01331(18) 0.0840(8) Uani 1 1 d . . .
H5A H -0.0139 1.3000 0.0247 0.126 Uiso 1 1 calc R . .
H5B H 0.0202 1.2494 -0.0621 0.126 Uiso 1 1 calc R . .
H5C H 0.1001 1.3269 -0.0442 0.126 Uiso 1 1 calc R . .
C6 C 0.1400(2) 1.25674(18) 0.16489(14) 0.0501(5) Uani 1 1 d . . .
C7 C 0.1970(2) 1.35068(19) 0.13554(15) 0.0537(5) Uani 1 1 d . . .
C8 C 0.1438(2) 1.44701(19) 0.16995(16) 0.0638(6) Uani 1 1 d . . .
H8 H 0.1806 1.5096 0.1518 0.077 Uiso 1 1 calc R . .
C9 C 0.0385(2) 1.4521(2) 0.22994(17) 0.0676(7) Uani 1 1 d . . .
H9 H 0.0048 1.5173 0.2522 0.081 Uiso 1 1 calc R . .
C10 C -0.0164(2) 1.3606(2) 0.25667(16) 0.0643(6) Uani 1 1 d . . .
H10 H -0.0879 1.3646 0.2971 0.077 Uiso 1 1 calc R . .
C11 C 0.0316(2) 1.26203(19) 0.22512(15) 0.0550(6) Uani 1 1 d . . .
C12 C 0.3140(2) 1.3500(2) 0.06946(17) 0.0681(7) Uani 1 1 d . . .
H12 H 0.3352 1.2780 0.0502 0.082 Uiso 1 1 calc R . .
C13 C 0.4344(2) 1.3429(2) 0.12339(19) 0.0891(8) Uani 1 1 d . . .
H13A H 0.4199 1.4169 0.1361 0.134 Uiso 1 1 calc R . .
H13B H 0.5099 1.3301 0.0840 0.134 Uiso 1 1 calc R . .
H13C H 0.4488 1.2772 0.1839 0.134 Uiso 1 1 calc R . .
C14 C 0.2829(3) 1.4612(2) -0.02384(19) 0.1042(9) Uani 1 1 d . . .
H14A H 0.2053 1.4668 -0.0556 0.156 Uiso 1 1 calc R . .
H14B H 0.3550 1.4536 -0.0669 0.156 Uiso 1 1 calc R . .
H14C H 0.2689 1.5326 -0.0072 0.156 Uiso 1 1 calc R . .
C15 C -0.0343(2) 1.1638(2) 0.25668(18) 0.0695(7) Uani 1 1 d . . .
H15 H 0.0137 1.1009 0.2293 0.083 Uiso 1 1 calc R . .
C16 C -0.1762(3) 1.2138(3) 0.2165(2) 0.1226(11) Uani 1 1 d . . .
H16A H -0.2240 1.2789 0.2395 0.184 Uiso 1 1 calc R . .
H16B H -0.2169 1.1511 0.2384 0.184 Uiso 1 1 calc R . .
H16C H -0.1764 1.2428 0.1467 0.184 Uiso 1 1 calc R . .
C17 C -0.0342(2) 1.1060(2) 0.36670(17) 0.0880(8) Uani 1 1 d . . .
H17A H 0.0544 1.0712 0.3919 0.132 Uiso 1 1 calc R . .
H17B H -0.0759 1.0441 0.3825 0.132 Uiso 1 1 calc R . .
H17C H -0.0811 1.1661 0.3951 0.132 Uiso 1 1 calc R . .
C18 C 0.32239(19) 1.0666(2) 0.39744(17) 0.0556(6) Uani 1 1 d . . .
C19 C 0.34752(19) 0.9530(2) 0.46087(16) 0.0588(6) Uani 1 1 d . . .
H19 H 0.3592 0.9416 0.5262 0.071 Uiso 1 1 calc R . .
C20 C 0.35737(19) 0.85021(19) 0.43566(15) 0.0517(5) Uani 1 1 d . . .
C21 C 0.3061(2) 1.17374(19) 0.42903(17) 0.0795(7) Uani 1 1 d . . .
H21A H 0.3728 1.2105 0.4008 0.119 Uiso 1 1 calc R . .
H21B H 0.3138 1.1479 0.4987 0.119 Uiso 1 1 calc R . .
H21C H 0.2214 1.2312 0.4077 0.119 Uiso 1 1 calc R . .
C22 C 0.3750(2) 0.7345(2) 0.51936(16) 0.0754(7) Uani 1 1 d . . .
H22A H 0.3021 0.7054 0.5201 0.113 Uiso 1 1 calc R . .
H22B H 0.3798 0.7488 0.5794 0.113 Uiso 1 1 calc R . .
H22C H 0.4545 0.6756 0.5120 0.113 Uiso 1 1 calc R . .
C23 C 0.3579(2) 0.74025(18) 0.33195(14) 0.0508(5) Uani 1 1 d . . .
C24 C 0.4793(2) 0.66380(19) 0.31768(15) 0.0575(6) Uani 1 1 d . . .
C25 C 0.4816(3) 0.5567(2) 0.30443(16) 0.0719(7) Uani 1 1 d . . .
H25 H 0.5612 0.5049 0.2943 0.086 Uiso 1 1 calc R . .
C26 C 0.3697(3) 0.5265(2) 0.30598(17) 0.0789(8) Uani 1 1 d . . .
H26 H 0.3737 0.4542 0.2979 0.095 Uiso 1 1 calc R . .
C27 C 0.2520(3) 0.6025(2) 0.31937(17) 0.0740(7) Uani 1 1 d . . .
H27 H 0.1764 0.5812 0.3200 0.089 Uiso 1 1 calc R . .
C28 C 0.2425(2) 0.71098(19) 0.33215(15) 0.0581(6) Uani 1 1 d . . .
C29 C 0.6064(2) 0.6916(2) 0.31736(18) 0.0727(7) Uani 1 1 d . . .
H29 H 0.5844 0.7729 0.3210 0.087 Uiso 1 1 calc R . .
C30 C 0.6807(3) 0.6915(2) 0.2243(2) 0.1127(10) Uani 1 1 d . . .
H30A H 0.7160 0.6103 0.2237 0.169 Uiso 1 1 calc R . .
H30B H 0.7508 0.7249 0.2213 0.169 Uiso 1 1 calc R . .
H30C H 0.6221 0.7392 0.1690 0.169 Uiso 1 1 calc R . .
C31 C 0.6966(3) 0.6059(3) 0.4045(2) 0.1134(10) Uani 1 1 d . . .
H31A H 0.6528 0.6104 0.4636 0.170 Uiso 1 1 calc R . .
H31B H 0.7749 0.6284 0.4012 0.170 Uiso 1 1 calc R . .
H31C H 0.7191 0.5250 0.4035 0.170 Uiso 1 1 calc R . .
C32 C 0.1088(2) 0.7913(2) 0.34577(19) 0.0751(7) Uani 1 1 d . . .
H32 H 0.1206 0.8617 0.3559 0.090 Uiso 1 1 calc R . .
C33 C 0.0403(3) 0.7292(3) 0.4341(2) 0.1186(11) Uani 1 1 d . . .
H33A H 0.0263 0.6604 0.4255 0.178 Uiso 1 1 calc R . .
H33B H -0.0425 0.7846 0.4408 0.178 Uiso 1 1 calc R . .
H33C H 0.0939 0.7035 0.4916 0.178 Uiso 1 1 calc R . .
C34 C 0.0196(2) 0.8361(2) 0.2562(2) 0.1028(9) Uani 1 1 d . . .
H34A H 0.0552 0.8860 0.2021 0.154 Uiso 1 1 calc R . .
H34B H -0.0659 0.8822 0.2690 0.154 Uiso 1 1 calc R . .
H34C H 0.0132 0.7685 0.2411 0.154 Uiso 1 1 calc R . .
C35 C 0.5134(2) 1.0121(2) 0.1775(2) 0.0894(8) Uani 1 1 d . . .
H35A H 0.5525 0.9461 0.1526 0.107 Uiso 1 1 calc R . .
H35B H 0.5020 1.0863 0.1229 0.107 Uiso 1 1 calc R . .
C36 C 0.6123(3) 1.0073(3) 0.2497(3) 0.1358(13) Uani 1 1 d . . .
H36A H 0.5807 1.0774 0.2694 0.204 Uiso 1 1 calc R . .
H36B H 0.6950 1.0054 0.2191 0.204 Uiso 1 1 calc R . .
H36C H 0.6230 0.9362 0.3057 0.204 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 155.97(8) . . ?
O1 Al1 C35 102.86(10) . . ?
O2 Al1 C35 101.16(9) . . ?
O1 Al1 N1 87.35(7) . . ?
O2 Al1 N1 84.19(7) . . ?
C35 Al1 N1 110.51(9) . . ?
O1 Al1 N2 83.92(7) . . ?
O2 Al1 N2 87.52(7) . . ?
C35 Al1 N2 111.24(9) . . ?
N1 Al1 N2 138.25(7) . . ?
C3 N1 C6 116.27(17) . . ?
C3 N1 Al1 123.86(14) . . ?
C6 N1 Al1 119.85(12) . . ?
C20 N2 C23 115.49(16) . . ?
C20 N2 Al1 124.93(13) . . ?
C23 N2 Al1 119.56(12) . . ?
C1 O1 Al1 132.88(15) . . ?
C18 O2 Al1 135.35(14) . . ?
O1 C1 C2 122.5(2) . . ?
O1 C1 C4 114.5(2) . . ?
C2 C1 C4 123.0(2) . . ?
C1 C2 C3 124.6(2) . . ?
N1 C3 C2 122.7(2) . . ?
N1 C3 C5 121.81(19) . . ?
C2 C3 C5 115.5(2) . . ?
C11 C6 C7 120.70(19) . . ?
C11 C6 N1 118.82(18) . . ?
C7 C6 N1 120.44(18) . . ?
C8 C7 C6 117.81(19) . . ?
C8 C7 C12 119.34(19) . . ?
C6 C7 C12 122.84(19) . . ?
C9 C8 C7 121.8(2) . . ?
C10 C9 C8 119.5(2) . . ?
C9 C10 C11 121.8(2) . . ?
C10 C11 C6 118.4(2) . . ?
C10 C11 C15 119.3(2) . . ?
C6 C11 C15 122.30(19) . . ?
C7 C12 C13 111.03(19) . . ?
C7 C12 C14 111.7(2) . . ?
C13 C12 C14 110.13(19) . . ?
C11 C15 C17 112.99(19) . . ?
C11 C15 C16 110.6(2) . . ?
C17 C15 C16 109.0(2) . . ?
O2 C18 C19 122.34(19) . . ?
O2 C18 C21 114.8(2) . . ?
C19 C18 C21 122.8(2) . . ?
C18 C19 C20 125.1(2) . . ?
N2 C20 C19 122.9(2) . . ?
N2 C20 C22 121.28(18) . . ?
C19 C20 C22 115.84(19) . . ?
C28 C23 C24 121.11(19) . . ?
C28 C23 N2 119.49(18) . . ?
C24 C23 N2 119.39(18) . . ?
C25 C24 C23 117.9(2) . . ?
C25 C24 C29 119.2(2) . . ?
C23 C24 C29 122.88(19) . . ?
C26 C25 C24 121.5(2) . . ?
C27 C26 C25 119.9(2) . . ?
C26 C27 C28 121.6(2) . . ?
C27 C28 C23 118.0(2) . . ?
C27 C28 C32 118.8(2) . . ?
C23 C28 C32 123.17(19) . . ?
C24 C29 C30 112.3(2) . . ?
C24 C29 C31 112.9(2) . . ?
C30 C29 C31 109.0(2) . . ?
C28 C32 C34 111.8(2) . . ?
C28 C32 C33 112.7(2) . . ?
C34 C32 C33 108.6(2) . . ?
C36 C35 Al1 118.6(2) . . ?
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 1.8098(15) . ?
Al1 O2 1.8181(14) . ?
Al1 C35 1.957(2) . ?
Al1 N1 2.0616(18) . ?
Al1 N2 2.0678(17) . ?
N1 C3 1.325(2) . ?
N1 C6 1.459(2) . ?
N2 C20 1.326(2) . ?
N2 C23 1.459(2) . ?
O1 C1 1.287(3) . ?
O2 C18 1.290(2) . ?
C1 C2 1.352(3) . ?
C1 C4 1.509(3) . ?
C2 C3 1.412(3) . ?
C3 C5 1.514(3) . ?
C6 C11 1.401(3) . ?
C6 C7 1.408(3) . ?
C7 C8 1.392(3) . ?
C7 C12 1.523(3) . ?
C8 C9 1.374(3) . ?
C9 C10 1.368(3) . ?
C10 C11 1.386(3) . ?
C11 C15 1.518(3) . ?
C12 C13 1.535(3) . ?
C12 C14 1.542(3) . ?
C15 C17 1.521(3) . ?
C15 C16 1.537(3) . ?
C18 C19 1.351(3) . ?
C18 C21 1.505(3) . ?
C19 C20 1.414(2) . ?
C20 C22 1.504(3) . ?
C23 C28 1.399(3) . ?
C23 C24 1.399(3) . ?
C24 C25 1.397(3) . ?
C24 C29 1.511(3) . ?
C25 C26 1.366(3) . ?
C26 C27 1.366(3) . ?
C27 C28 1.391(3) . ?
C28 C32 1.512(3) . ?
C29 C30 1.521(3) . ?
C29 C31 1.525(3) . ?
C32 C34 1.522(3) . ?
C32 C33 1.526(3) . ?
C35 C36 1.533(4) . ?
