#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/52/7035257.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_7035257
loop_
_publ_author_name
'Kireenko, Marina M.'
'Kuchuk, Ekaterina A.'
'Zaitsev, Kirill V.'
'Tafeenko, Viktor A.'
'Oprunenko, Yuri F.'
'Churakov, Andrei V.'
'Lermontova, Elmira Kh'
'Zaitseva, Galina S.'
'Karlov, Sergey S.'
_publ_section_title
;
 Aluminum complexes based on pyridine substituted alcohols: synthesis,
 structure, and catalytic application in ROP.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11963
_journal_page_last               11976
_journal_paper_doi               10.1039/c5dt01001b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C48 H52 Al2 N2 O4, C7 H8'
_chemical_formula_sum            'C55 H60 Al2 N2 O4'
_chemical_formula_weight         867.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-01 deposited with the CCDC.
2015-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 130.425(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.108(7)
_cell_length_b                   14.946(5)
_cell_length_c                   19.243(6)
_cell_measurement_reflns_used    1637
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.600
_cell_measurement_theta_min      2.574
_cell_volume                     4621(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ω
_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  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14589
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.9978
_exptl_absorpt_correction_T_min  0.9736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0440P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                2574
_reflns_number_total             4166
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c5dt01001b2.cif
_cod_data_source_block           z
_cod_depositor_comments
'Adding full bibliography for 7035257--7035260.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7035257
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.41425(4) 0.36529(4) 0.21664(5) 0.02300(19) Uani 1 1 d . . .
N1 N 0.36777(12) 0.37886(12) 0.28977(13) 0.0250(5) Uani 1 1 d . . .
O1 O 0.35485(9) 0.45923(10) 0.15039(10) 0.0263(4) Uani 1 1 d . . .
O2 O 0.52193(9) 0.36968(10) 0.32356(10) 0.0234(4) Uani 1 1 d . . .
C1 C 0.29179(14) 0.50775(15) 0.13898(16) 0.0257(5) Uani 1 1 d . . .
C2 C 0.24144(15) 0.44453(15) 0.15096(16) 0.0299(6) Uani 1 1 d . . .
H2A H 0.1917 0.4767 0.1328 0.036 Uiso 1 1 calc R . .
H2B H 0.2220 0.3927 0.1096 0.036 Uiso 1 1 calc R . .
C3 C 0.29058(15) 0.41106(14) 0.24697(16) 0.0261(6) Uani 1 1 d . . .
C4 C 0.25744(16) 0.41311(16) 0.28995(18) 0.0342(6) Uani 1 1 d . . .
H4 H 0.2037 0.4376 0.2594 0.041 Uiso 1 1 calc R . .
C5 C 0.30250(16) 0.37971(16) 0.37670(17) 0.0345(6) Uani 1 1 d . . .
H5 H 0.2800 0.3798 0.4063 0.041 Uiso 1 1 calc R . .
C6 C 0.38059(16) 0.34616(16) 0.42000(17) 0.0322(6) Uani 1 1 d . . .
H6 H 0.4128 0.3229 0.4802 0.039 Uiso 1 1 calc R . .
C7 C 0.41228(15) 0.34634(15) 0.37563(16) 0.0273(6) Uani 1 1 d . . .
C8 C 0.49758(15) 0.31156(16) 0.42158(16) 0.0295(6) Uani 1 1 d . . .
H8A H 0.4922 0.2530 0.3941 0.035 Uiso 1 1 calc R . .
H8B H 0.5260 0.3010 0.4867 0.035 Uiso 1 1 calc R . .
C9 C 0.55303(15) 0.37171(16) 0.41649(15) 0.0296(6) Uani 1 1 d . . .
C10 C 0.36836(16) 0.24263(15) 0.18064(17) 0.0346(6) Uani 1 1 d . . .
H10A H 0.4033 0.2053 0.1754 0.052 Uiso 1 1 calc R . .
H10B H 0.3116 0.2444 0.1217 0.052 Uiso 1 1 calc R . .
H10C H 0.3675 0.2173 0.2270 0.052 Uiso 1 1 calc R . .
C11 C 0.23182(14) 0.54421(16) 0.04027(16) 0.0273(6) Uani 1 1 d . . .
C12 C 0.19341(15) 0.48449(17) -0.03243(17) 0.0335(6) Uani 1 1 d . . .
H12 H 0.2047 0.4223 -0.0201 0.040 Uiso 1 1 calc R . .
C13 C 0.13933(16) 0.51344(18) -0.12201(18) 0.0391(7) Uani 1 1 d . . .
H13 H 0.1139 0.4712 -0.1702 0.047 Uiso 1 1 calc R . .
C14 C 0.12206(16) 0.60357(18) -0.14187(18) 0.0387(7) Uani 1 1 d . . .
H14 H 0.0852 0.6236 -0.2034 0.046 Uiso 1 1 calc R . .
C15 C 0.15929(16) 0.66396(17) -0.07086(18) 0.0358(6) Uani 1 1 d . . .
H15 H 0.1478 0.7260 -0.0836 0.043 Uiso 1 1 calc R . .
C16 C 0.21352(15) 0.63444(16) 0.01919(17) 0.0321(6) Uani 1 1 d . . .
H16 H 0.2385 0.6769 0.0672 0.039 Uiso 1 1 calc R . .
C17 C 0.64048(16) 0.33348(19) 0.48184(17) 0.0422(7) Uani 1 1 d . . .
H17A H 0.6758 0.3642 0.4730 0.063 Uiso 1 1 calc R . .
H17B H 0.6388 0.2694 0.4699 0.063 Uiso 1 1 calc R . .
H17C H 0.6633 0.3422 0.5448 0.063 Uiso 1 1 calc R . .
C18 C 0.55351(17) 0.46771(16) 0.44200(17) 0.0396(7) Uani 1 1 d . . .
H18A H 0.5913 0.5031 0.4400 0.059 Uiso 1 1 calc R . .
H18B H 0.5723 0.4696 0.5038 0.059 Uiso 1 1 calc R . .
H18C H 0.4972 0.4925 0.3987 0.059 Uiso 1 1 calc R . .
C21 C 0.32951(15) 0.58557(15) 0.20733(16) 0.0291(6) Uani 1 1 d . . .
C22 C 0.40516(17) 0.62046(17) 0.24101(18) 0.0383(6) Uani 1 1 d . . .
H22 H 0.4347 0.5938 0.2246 0.046 Uiso 1 1 calc R . .
C23 C 0.43886(19) 0.69447(18) 0.29893(19) 0.0516(8) Uani 1 1 d . . .
H23 H 0.4910 0.7180 0.3215 0.062 Uiso 1 1 calc R . .
C24 C 0.3969(2) 0.73344(19) 0.32344(19) 0.0547(9) Uani 1 1 d . . .
H24 H 0.4195 0.7841 0.3625 0.066 Uiso 1 1 calc R . .
C25 C 0.3219(2) 0.69831(18) 0.2908(2) 0.0514(8) Uani 1 1 d . . .
H25 H 0.2929 0.7246 0.3081 0.062 Uiso 1 1 calc R . .
C26 C 0.28821(18) 0.62521(16) 0.23323(18) 0.0394(7) Uani 1 1 d . . .
H26 H 0.2362 0.6018 0.2111 0.047 Uiso 1 1 calc R . .
C31 C -0.0095(3) 0.4796(4) 0.9474(4) 0.0367(13) Uiso 0.50 1 d P A -1
C32 C -0.0274(4) 0.4322(4) 0.9954(5) 0.0335(16) Uiso 0.50 1 d P A -1
H32 H -0.0569 0.3772 0.9733 0.040 Uiso 0.50 1 calc PR A -1
C33 C 0.0003(4) 0.4696(4) 1.0782(5) 0.0522(16) Uiso 0.50 1 d P A -1
H33 H -0.0095 0.4374 1.1130 0.063 Uiso 0.50 1 calc PR A -1
C34 C 0.0405(4) 0.5499(5) 1.1107(6) 0.0542(19) Uiso 0.50 1 d P A -1
H34 H 0.0572 0.5742 1.1660 0.065 Uiso 0.50 1 calc PR A -1
C35 C 0.0557(4) 0.5936(4) 1.0611(4) 0.0454(15) Uiso 0.50 1 d P A -1
H35 H 0.0844 0.6492 1.0829 0.055 Uiso 0.50 1 calc PR A -1
C36 C 0.0303(3) 0.5590(4) 0.9780(4) 0.0288(14) Uiso 0.50 1 d P A -1
H36 H 0.0411 0.5912 0.9441 0.035 Uiso 0.50 1 calc PR A -1
C37 C -0.0363(5) 0.4462(5) 0.8597(5) 0.069(2) Uiso 0.50 1 d P A -1
H37A H -0.0473 0.4969 0.8210 0.104 Uiso 0.50 1 calc PR A -1
H37B H -0.0871 0.4105 0.8289 0.104 Uiso 0.50 1 calc PR A -1
H37C H 0.0077 0.4088 0.8710 0.104 Uiso 0.50 1 calc PR A -1
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
O1 Al1 O2 124.67(8) . .
O1 Al1 O2 92.11(7) . 2_655
O2 Al1 O2 76.67(8) . 2_655
O1 Al1 C10 121.94(10) . .
O2 Al1 C10 113.39(9) . .
O2 Al1 C10 101.57(8) 2_655 .
O1 Al1 N1 89.20(7) . .
O2 Al1 N1 91.24(8) . .
O2 Al1 N1 166.13(8) 2_655 .
C10 Al1 N1 89.38(8) . .
O1 Al1 Al1 114.30(5) . 2_655
O2 Al1 Al1 39.78(5) . 2_655
O2 Al1 Al1 37.03(5) 2_655 2_655
C10 Al1 Al1 109.64(7) . 2_655
N1 Al1 Al1 130.96(7) . 2_655
C3 N1 C7 118.67(19) . .
C3 N1 Al1 120.55(15) . .
C7 N1 Al1 120.41(15) . .
C1 O1 Al1 133.16(13) . .
C9 O2 Al1 128.79(13) . .
C9 O2 Al1 127.97(13) . 2_655
Al1 O2 Al1 103.19(8) . 2_655
O1 C1 C21 110.20(19) . .
O1 C1 C11 108.21(17) . .
C21 C1 C11 110.01(18) . .
O1 C1 C2 109.56(18) . .
C21 C1 C2 111.07(18) . .
C11 C1 C2 107.70(19) . .
C3 C2 C1 113.2(2) . .
C3 C2 H2A 108.9 . .
C1 C2 H2A 108.9 . .
C3 C2 H2B 108.9 . .
C1 C2 H2B 108.9 . .
H2A C2 H2B 107.8 . .
N1 C3 C4 121.3(2) . .
N1 C3 C2 117.82(19) . .
C4 C3 C2 120.9(2) . .
C5 C4 C3 119.8(2) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C4 C5 C6 119.0(2) . .
C4 C5 H5 120.5 . .
C6 C5 H5 120.5 . .
C5 C6 C7 119.7(2) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
N1 C7 C6 121.5(2) . .
N1 C7 C8 117.60(19) . .
C6 C7 C8 120.9(2) . .
C7 C8 C9 115.9(2) . .
C7 C8 H8A 108.3 . .
C9 C8 H8A 108.3 . .
C7 C8 H8B 108.3 . .
C9 C8 H8B 108.3 . .
H8A C8 H8B 107.4 . .
O2 C9 C18 108.77(19) . .
O2 C9 C17 110.38(18) . .
C18 C9 C17 109.8(2) . .
O2 C9 C8 108.26(18) . .
C18 C9 C8 112.38(19) . .
C17 C9 C8 107.2(2) . .
Al1 C10 H10A 109.5 . .
Al1 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
Al1 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C16 C11 C12 117.3(2) . .
C16 C11 C1 123.5(2) . .
C12 C11 C1 119.2(2) . .
C13 C12 C11 121.6(2) . .
C13 C12 H12 119.2 . .
C11 C12 H12 119.2 . .
C12 C13 C14 120.4(2) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C15 C14 C13 119.0(2) . .
C15 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
C14 C15 C16 120.4(2) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C11 C16 C15 121.3(2) . .
C11 C16 H16 119.3 . .
C15 C16 H16 119.3 . .
C9 C17 H17A 109.5 . .
C9 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C9 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C9 C18 H18A 109.5 . .
C9 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C9 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C22 C21 C26 118.4(2) . .
C22 C21 C1 119.2(2) . .
C26 C21 C1 122.3(2) . .
C21 C22 C23 120.7(3) . .
C21 C22 H22 119.6 . .
C23 C22 H22 119.6 . .
C24 C23 C22 120.1(3) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C25 C24 C23 119.3(3) . .
C25 C24 H24 120.4 . .
C23 C24 H24 120.4 . .
C24 C25 C26 120.8(3) . .
C24 C25 H25 119.6 . .
C26 C25 H25 119.6 . .
C25 C26 C21 120.6(3) . .
C25 C26 H26 119.7 . .
C21 C26 H26 119.7 . .
C36 C31 C32 121.1(5) . .
C36 C31 C37 117.8(6) . .
C32 C31 C37 121.1(6) . .
C31 C32 C33 117.1(5) . .
C31 C32 H32 121.4 . .
C33 C32 H32 121.4 . .
C34 C33 C32 123.1(6) . .
C34 C33 H33 118.5 . .
C32 C33 H33 118.5 . .
C35 C34 C33 117.5(7) . .
C35 C34 H34 121.2 . .
C33 C34 H34 121.2 . .
C34 C35 C36 121.9(6) . .
C34 C35 H35 119.0 . .
C36 C35 H35 119.0 . .
C31 C36 C35 119.2(6) . .
C31 C36 H36 120.4 . .
C35 C36 H36 120.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O1 1.7594(16) .
Al1 O2 1.8272(17) .
Al1 O2 1.9413(15) 2_655
Al1 C10 1.977(2) .
Al1 N1 2.1850(19) .
Al1 Al1 2.9538(17) 2_655
N1 C3 1.351(3) .
N1 C7 1.355(3) .
O1 C1 1.403(3) .
O2 C9 1.452(3) .
O2 Al1 1.9412(15) 2_655
C1 C21 1.536(3) .
C1 C11 1.546(3) .
C1 C2 1.547(3) .
C2 C3 1.501(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.387(3) .
C4 C5 1.372(3) .
C4 H4 0.9500 .
C5 C6 1.372(3) .
C5 H5 0.9500 .
C6 C7 1.384(3) .
C6 H6 0.9500 .
C7 C8 1.493(3) .
C8 C9 1.529(3) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C18 1.514(3) .
C9 C17 1.518(3) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C16 1.389(3) .
C11 C12 1.393(3) .
C12 C13 1.382(3) .
C12 H12 0.9500 .
C13 C14 1.383(3) .
C13 H13 0.9500 .
C14 C15 1.381(4) .
C14 H14 0.9500 .
C15 C16 1.391(3) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C21 C22 1.378(3) .
C21 C26 1.387(3) .
C22 C23 1.394(4) .
C22 H22 0.9500 .
C23 C24 1.375(4) .
C23 H23 0.9500 .
C24 C25 1.372(4) .
C24 H24 0.9500 .
C25 C26 1.380(4) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C31 C36 1.348(8) .
C31 C32 1.397(7) .
C31 C37 1.476(9) .
C32 C33 1.408(9) .
C32 H32 0.9500 .
C33 C34 1.365(9) .
C33 H33 0.9500 .
C34 C35 1.356(8) .
C34 H34 0.9500 .
C35 C36 1.414(8) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
