#------------------------------------------------------------------------------
#$Date: 2016-10-08 01:41:28 +0300 (Sat, 08 Oct 2016) $
#$Revision: 187205 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/39/1543992.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_1543992
loop_
_publ_author_name
'Huang, Hai-Chao'
'Wang, Bin'
'Zhang, Yan-Ping'
'Li, Yue-Sheng'
_publ_section_title
;
 Bimetallic aluminum complexes with cyclic β-ketiminato ligands: the
 cooperative effect improves their capability in polymerization of lactide
 and ε-caprolactone
;
_journal_issue                   37
_journal_name_full               'Polym. Chem.'
_journal_page_first              5819
_journal_paper_doi               10.1039/C6PY01092J
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C28 H34 Al2 N2 O2'
_chemical_formula_weight         484.53
_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
_audit_update_record
;
2016-06-05 deposited with the CCDC.
2016-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.931(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.649(2)
_cell_length_b                   10.0527(18)
_cell_length_c                   12.321(2)
_cell_measurement_reflns_used    4226
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1303.0(4)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0116
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16257
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.9835
_exptl_absorpt_correction_T_min  0.9727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0292
_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)+(0.0474P)²+0.4746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                2686
_reflns_number_total             2981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6py01092j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1543992--1543994.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1543992
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
Al1 Al 0.68698(3) 0.22267(3) -0.09158(3) 0.01663(10) Uani 1 1 d .
O1 O 0.84160(7) 0.25260(8) -0.01315(6) 0.01932(17) Uani 1 1 d .
N1 N 0.66330(8) 0.05419(9) -0.02138(7) 0.01615(19) Uani 1 1 d .
C1 C 0.91162(10) 0.17501(11) 0.05753(8) 0.0158(2) Uani 1 1 d .
C2 C 1.04201(10) 0.22193(11) 0.09907(9) 0.0181(2) Uani 1 1 d .
C3 C 1.09644(11) 0.32407(13) 0.04542(10) 0.0243(2) Uani 1 1 d .
H3 H 1.0477 0.3680 -0.0152 0.029 Uiso 1 1 calc R
C4 C 1.22194(12) 0.36186(14) 0.08046(11) 0.0310(3) Uani 1 1 d .
H4 H 1.2591 0.4309 0.0435 0.037 Uiso 1 1 calc R
C5 C 1.29268(12) 0.29796(14) 0.16995(12) 0.0322(3) Uani 1 1 d .
H5 H 1.3788 0.3225 0.1932 0.039 Uiso 1 1 calc R
C6 C 1.23800(11) 0.19869(13) 0.22527(11) 0.0278(3) Uani 1 1 d .
H6 H 1.2868 0.1563 0.2867 0.033 Uiso 1 1 calc R
C7 C 1.11193(10) 0.16029(11) 0.19161(9) 0.0206(2) Uani 1 1 d .
C8 C 1.04533(11) 0.05915(12) 0.25268(9) 0.0231(2) Uani 1 1 d .
H8A H 0.9921 0.1052 0.3001 0.028 Uiso 1 1 calc R
H8B H 1.1091 0.0048 0.3003 0.028 Uiso 1 1 calc R
C9 C 0.96235(10) -0.03066(11) 0.17181(9) 0.0202(2) Uani 1 1 d .
H9A H 1.0169 -0.0865 0.1321 0.024 Uiso 1 1 calc R
H9B H 0.9120 -0.0904 0.2123 0.024 Uiso 1 1 calc R
C10 C 0.87344(10) 0.05161(11) 0.09011(8) 0.0163(2) Uani 1 1 d .
C11 C 0.75210(10) -0.00190(11) 0.04906(8) 0.0168(2) Uani 1 1 d .
H11 H 0.7334 -0.0873 0.0755 0.020 Uiso 1 1 calc R
C12 C 0.54109(10) -0.01617(11) -0.04423(9) 0.0184(2) Uani 1 1 d .
H12A H 0.5563 -0.1133 -0.0457 0.022 Uiso 1 1 calc R
H12B H 0.4957 0.0108 -0.1172 0.022 Uiso 1 1 calc R
C13 C 0.55382(11) 0.34622(12) -0.06221(10) 0.0251(3) Uani 1 1 d .
H13A H 0.5726 0.3773 0.0140 0.038 Uiso 1 1 calc R
H13B H 0.4715 0.3006 -0.0738 0.038 Uiso 1 1 calc R
H13C H 0.5509 0.4225 -0.1121 0.038 Uiso 1 1 calc R
C14 C 0.69430(12) 0.19625(13) -0.24817(10) 0.0268(3) Uani 1 1 d .
H14A H 0.7833 0.1944 -0.2598 0.040 Uiso 1 1 calc R
H14B H 0.6499 0.2694 -0.2906 0.040 Uiso 1 1 calc R
H14C H 0.6534 0.1117 -0.2724 0.040 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
O1 Al1 N1 94.48(4) . .
O1 Al1 C13 114.99(5) . .
N1 Al1 C13 108.88(5) . .
O1 Al1 C14 112.21(5) . .
N1 Al1 C14 110.42(5) . .
C13 Al1 C14 114.06(5) . .
C1 O1 Al1 129.43(7) . .
C11 N1 C12 116.56(9) . .
C11 N1 Al1 122.87(7) . .
C12 N1 Al1 120.56(7) . .
O1 C1 C10 124.27(10) . .
O1 C1 C2 116.48(9) . .
C10 C1 C2 119.15(10) . .
C3 C2 C7 120.15(10) . .
C3 C2 C1 120.47(10) . .
C7 C2 C1 119.36(10) . .
C4 C3 C2 120.23(12) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C5 119.68(12) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C6 C5 C4 120.30(11) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
C5 C6 C7 120.71(12) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C6 C7 C2 118.87(11) . .
C6 C7 C8 122.94(11) . .
C2 C7 C8 118.15(10) . .
C7 C8 C9 110.12(9) . .
C7 C8 H8A 109.6 . .
C9 C8 H8A 109.6 . .
C7 C8 H8B 109.6 . .
C9 C8 H8B 109.6 . .
H8A C8 H8B 108.1 . .
C10 C9 C8 110.52(9) . .
C10 C9 H9A 109.5 . .
C8 C9 H9A 109.5 . .
C10 C9 H9B 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 108.1 . .
C1 C10 C11 121.92(10) . .
C1 C10 C9 120.02(9) . .
C11 C10 C9 118.06(10) . .
N1 C11 C10 126.72(10) . .
N1 C11 H11 116.6 . .
C10 C11 H11 116.6 . .
N1 C12 C12 110.34(11) . 3_655
N1 C12 H12A 109.6 . .
C12 C12 H12A 109.6 3_655 .
N1 C12 H12B 109.6 . .
C12 C12 H12B 109.6 3_655 .
H12A C12 H12B 108.1 . .
Al1 C13 H13A 109.5 . .
Al1 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
Al1 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
Al1 C14 H14A 109.5 . .
Al1 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
Al1 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O1 1.8004(9) .
Al1 N1 1.9359(10) .
Al1 C13 1.9605(12) .
Al1 C14 1.9611(13) .
O1 C1 1.3119(13) .
N1 C11 1.3080(14) .
N1 C12 1.4696(13) .
C1 C10 1.3842(15) .
C1 C2 1.4806(14) .
C2 C3 1.3951(16) .
C2 C7 1.4052(16) .
C3 C4 1.3920(16) .
C3 H3 0.9500 .
C4 C5 1.392(2) .
C4 H4 0.9500 .
C5 C6 1.387(2) .
C5 H5 0.9500 .
C6 C7 1.3967(16) .
C6 H6 0.9500 .
C7 C8 1.5061(17) .
C8 C9 1.5217(16) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.5158(14) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.4184(14) .
C11 H11 0.9500 .
C12 C12 1.535(2) 3_655
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
N1 Al1 O1 C1 5.68(10) .
C13 Al1 O1 C1 118.93(9) .
C14 Al1 O1 C1 -108.52(10) .
O1 Al1 N1 C11 -5.64(9) .
C13 Al1 N1 C11 -123.98(9) .
C14 Al1 N1 C11 110.07(9) .
O1 Al1 N1 C12 173.22(8) .
C13 Al1 N1 C12 54.88(9) .
C14 Al1 N1 C12 -71.07(9) .
Al1 O1 C1 C10 -3.63(16) .
Al1 O1 C1 C2 172.92(7) .
O1 C1 C2 C3 -15.58(15) .
C10 C1 C2 C3 161.15(10) .
O1 C1 C2 C7 166.04(9) .
C10 C1 C2 C7 -17.23(15) .
C7 C2 C3 C4 2.61(17) .
C1 C2 C3 C4 -175.76(11) .
C2 C3 C4 C5 -0.53(19) .
C3 C4 C5 C6 -1.1(2) .
C4 C5 C6 C7 0.66(19) .
C5 C6 C7 C2 1.40(17) .
C5 C6 C7 C8 -176.15(11) .
C3 C2 C7 C6 -3.03(16) .
C1 C2 C7 C6 175.36(10) .
C3 C2 C7 C8 174.64(10) .
C1 C2 C7 C8 -6.97(15) .
C6 C7 C8 C9 -140.16(11) .
C2 C7 C8 C9 42.27(13) .
C7 C8 C9 C10 -53.21(12) .
O1 C1 C10 C11 -0.36(16) .
C2 C1 C10 C11 -176.83(9) .
O1 C1 C10 C9 179.53(9) .
C2 C1 C10 C9 3.06(15) .
C8 C9 C10 C1 32.49(14) .
C8 C9 C10 C11 -147.61(10) .
C12 N1 C11 C10 -174.91(9) .
Al1 N1 C11 C10 3.99(15) .
C1 C10 C11 N1 -0.15(17) .
C9 C10 C11 N1 179.96(10) .
C11 N1 C12 C12 83.01(14) 3_655
Al1 N1 C12 C12 -95.93(12) 3_655
