#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/51/1505120.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_1505120
loop_
_publ_author_name
'Du, Hongzhi'
'Pang, Xuan'
'Yu, Haiyang'
'Zhuang, Xiuli'
'Chen, Xuesi'
'Cui, Dongmei'
'Wang, Xianhong'
'Jing, Xiabin'
_publ_section_title
;
 Polymerization ofrac-Lactide Using Schiff Base Aluminum
 Catalysts:  Structure, Activity, and Stereoselectivity
;
_journal_issue                   6
_journal_name_full               Macromolecules
_journal_page_first              1904
_journal_paper_doi               10.1021/ma062194u
_journal_volume                  40
_journal_year                    2007
_chemical_formula_sum            'C21 H21 Al Cl4 N2 O2'
_chemical_formula_weight         502.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.7630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3955(8)
_cell_length_b                   17.6046(11)
_cell_length_c                   11.5904(8)
_cell_measurement_reflns_used    2070
_cell_measurement_temperature    187(2)
_cell_measurement_theta_max      24.11
_cell_measurement_theta_min      2.31
_cell_volume                     2291.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      187(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12300
_diffrn_reflns_theta_full        25.51
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.9663
_exptl_absorpt_correction_T_min  0.9044
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0485
_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)+(0.0516P)²+0.3250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                3053
_reflns_number_total             4257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma062194usi20060921_060416.cif
_cod_data_source_block           p187
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_H-M      P2(1)/n
_cod_database_code               1505120
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Al Al 0.54173(8) 0.15627(5) 0.53337(7) 0.0289(2) Uani 1 1 d .
C1 C 0.6822(3) 0.07559(17) 0.7215(2) 0.0287(7) Uani 1 1 d .
C2 C 0.7953(3) 0.06618(17) 0.7934(2) 0.0298(7) Uani 1 1 d .
C3 C 0.8095(3) 0.02818(17) 0.8980(2) 0.0336(7) Uani 1 1 d .
H3 H 0.8861 0.0240 0.9450 0.040 Uiso 1 1 calc R
C4 C 0.7108(3) -0.00426(17) 0.9349(2) 0.0330(7) Uani 1 1 d .
C5 C 0.5999(3) 0.00111(17) 0.8679(2) 0.0322(7) Uani 1 1 d .
H5 H 0.5334 -0.0219 0.8935 0.039 Uiso 1 1 calc R
C6 C 0.5849(2) 0.04088(17) 0.7613(2) 0.0288(7) Uani 1 1 d .
C7 C 0.4706(3) 0.03867(17) 0.6868(2) 0.0294(7) Uani 1 1 d .
H7 H 0.4115 0.0075 0.7114 0.035 Uiso 1 1 calc R
C8 C 0.3253(2) 0.05433(18) 0.5183(3) 0.0334(7) Uani 1 1 d .
H8A H 0.2950 0.0081 0.5519 0.040 Uiso 1 1 calc R
H8B H 0.3382 0.0418 0.4381 0.040 Uiso 1 1 calc R
C9 C 0.2300(3) 0.11673(18) 0.5106(3) 0.0347(7) Uani 1 1 d .
C10 C 0.1836(3) 0.1227(2) 0.6261(3) 0.0519(10) Uani 1 1 d .
H10A H 0.1250 0.1638 0.6211 0.078 Uiso 1 1 calc R
H10B H 0.2500 0.1335 0.6895 0.078 Uiso 1 1 calc R
H10C H 0.1460 0.0747 0.6420 0.078 Uiso 1 1 calc R
C11 C 0.1297(3) 0.0942(2) 0.4115(3) 0.0594(11) Uani 1 1 d .
H11A H 0.1028 0.0426 0.4251 0.089 Uiso 1 1 calc R
H11B H 0.1589 0.0959 0.3367 0.089 Uiso 1 1 calc R
H11C H 0.0630 0.1297 0.4091 0.089 Uiso 1 1 calc R
C12 C 0.2837(3) 0.19398(17) 0.4845(3) 0.0311(7) Uani 1 1 d .
H12A H 0.2221 0.2248 0.4348 0.037 Uiso 1 1 calc R
H12B H 0.3093 0.2217 0.5587 0.037 Uiso 1 1 calc R
C13 C 0.3734(3) 0.19900(17) 0.3150(2) 0.0310(7) Uani 1 1 d .
H13 H 0.2996 0.2198 0.2780 0.037 Uiso 1 1 calc R
C14 C 0.4643(3) 0.18668(17) 0.2442(2) 0.0298(7) Uani 1 1 d .
C15 C 0.5765(3) 0.15650(16) 0.2940(2) 0.0289(7) Uani 1 1 d .
C16 C 0.6577(3) 0.14366(17) 0.2172(3) 0.0320(7) Uani 1 1 d .
C17 C 0.6298(3) 0.15682(16) 0.0990(3) 0.0345(7) Uani 1 1 d .
H17 H 0.6860 0.1461 0.0493 0.041 Uiso 1 1 calc R
C18 C 0.5182(3) 0.18604(17) 0.0525(2) 0.0338(7) Uani 1 1 d .
C19 C 0.4368(3) 0.20135(17) 0.1243(2) 0.0324(7) Uani 1 1 d .
H19 H 0.3613 0.2221 0.0921 0.039 Uiso 1 1 calc R
C20 C 0.5561(3) 0.25547(18) 0.6131(3) 0.0448(9) Uani 1 1 d .
H20A H 0.5143 0.2506 0.6810 0.054 Uiso 1 1 calc R
H20B H 0.6416 0.2622 0.6456 0.054 Uiso 1 1 calc R
C21 C 0.5147(4) 0.3293(2) 0.5536(3) 0.0627(11) Uani 1 1 d .
H21A H 0.5510 0.3356 0.4834 0.094 Uiso 1 1 calc R
H21B H 0.5383 0.3716 0.6074 0.094 Uiso 1 1 calc R
H21C H 0.4278 0.3286 0.5314 0.094 Uiso 1 1 calc R
Cl1 Cl 0.91807(7) 0.10358(5) 0.74402(7) 0.0421(2) Uani 1 1 d .
Cl2 Cl 0.72996(8) -0.05264(5) 1.06800(7) 0.0505(3) Uani 1 1 d .
Cl3 Cl 0.79817(7) 0.10946(5) 0.27533(7) 0.0468(2) Uani 1 1 d .
Cl4 Cl 0.48354(8) 0.20429(5) -0.09682(6) 0.0464(2) Uani 1 1 d .
N1 N 0.4407(2) 0.07508(14) 0.5896(2) 0.0289(6) Uani 1 1 d .
N2 N 0.3855(2) 0.18386(13) 0.42462(19) 0.0273(6) Uani 1 1 d .
O1 O 0.67225(17) 0.11157(12) 0.62295(17) 0.0343(5) Uani 1 1 d .
O2 O 0.60613(17) 0.13953(12) 0.40543(17) 0.0347(5) 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'
Cl Cl 0.1484 0.1585 '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
O2 Al O1 89.50(9)
O2 Al C20 121.49(13)
O1 Al C20 96.85(12)
O2 Al N1 119.32(11)
O1 Al N1 88.04(10)
C20 Al N1 118.99(13)
O2 Al N2 87.99(9)
O1 Al N2 168.33(11)
C20 Al N2 94.18(12)
N1 Al N2 83.27(10)
O1 C1 C6 123.0(3)
O1 C1 C2 120.7(3)
C6 C1 C2 116.2(3)
C3 C2 C1 122.4(3)
C3 C2 Cl1 119.9(2)
C1 C2 Cl1 117.7(2)
C2 C3 C4 119.5(3)
C2 C3 H3 120.2
C4 C3 H3 120.2
C5 C4 C3 120.9(3)
C5 C4 Cl2 120.0(2)
C3 C4 Cl2 119.1(2)
C4 C5 C6 119.7(3)
C4 C5 H5 120.2
C6 C5 H5 120.2
C5 C6 C1 121.3(3)
C5 C6 C7 118.6(3)
C1 C6 C7 119.8(3)
N1 C7 C6 126.2(3)
N1 C7 H7 116.9
C6 C7 H7 116.9
N1 C8 C9 114.2(2)
N1 C8 H8A 108.7
C9 C8 H8A 108.7
N1 C8 H8B 108.7
C9 C8 H8B 108.7
H8A C8 H8B 107.6
C10 C9 C11 110.5(3)
C10 C9 C8 110.2(3)
C11 C9 C8 106.8(3)
C10 C9 C12 108.6(3)
C11 C9 C12 110.6(3)
C8 C9 C12 110.0(2)
C9 C10 H10A 109.5
C9 C10 H10B 109.5
H10A C10 H10B 109.5
C9 C10 H10C 109.5
H10A C10 H10C 109.5
H10B C10 H10C 109.5
C9 C11 H11A 109.5
C9 C11 H11B 109.5
H11A C11 H11B 109.5
C9 C11 H11C 109.5
H11A C11 H11C 109.5
H11B C11 H11C 109.5
N2 C12 C9 111.0(2)
N2 C12 H12A 109.4
C9 C12 H12A 109.4
N2 C12 H12B 109.4
C9 C12 H12B 109.4
H12A C12 H12B 108.0
N2 C13 C14 124.5(3)
N2 C13 H13 117.8
C14 C13 H13 117.8
C19 C14 C15 120.7(3)
C19 C14 C13 118.5(3)
C15 C14 C13 120.7(3)
O2 C15 C16 120.0(3)
O2 C15 C14 123.4(3)
C16 C15 C14 116.6(3)
C17 C16 C15 122.6(3)
C17 C16 Cl3 119.3(2)
C15 C16 Cl3 118.2(2)
C16 C17 C18 119.4(3)
C16 C17 H17 120.3
C18 C17 H17 120.3
C19 C18 C17 120.3(3)
C19 C18 Cl4 120.2(2)
C17 C18 Cl4 119.5(2)
C18 C19 C14 120.4(3)
C18 C19 H19 119.8
C14 C19 H19 119.8
C21 C20 Al 123.7(2)
C21 C20 H20A 106.4
Al C20 H20A 106.4
C21 C20 H20B 106.4
Al C20 H20B 106.4
H20A C20 H20B 106.5
C20 C21 H21A 109.5
C20 C21 H21B 109.5
H21A C21 H21B 109.5
C20 C21 H21C 109.5
H21A C21 H21C 109.5
H21B C21 H21C 109.5
C7 N1 C8 116.4(2)
C7 N1 Al 123.7(2)
C8 N1 Al 119.96(18)
C13 N2 C12 119.0(2)
C13 N2 Al 126.3(2)
C12 N2 Al 114.37(17)
C1 O1 Al 130.46(19)
C15 O2 Al 134.88(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Al O2 1.787(2)
Al O1 1.840(2)
Al C20 1.970(3)
Al N1 2.012(3)
Al N2 2.057(2)
C1 O1 1.294(3)
C1 C6 1.411(4)
C1 C2 1.421(4)
C2 C3 1.370(4)
C2 Cl1 1.729(3)
C3 C4 1.391(4)
C3 H3 0.9500
C4 C5 1.370(4)
C4 Cl2 1.743(3)
C5 C6 1.405(4)
C5 H5 0.9500
C6 C7 1.436(4)
C7 N1 1.291(3)
C7 H7 0.9500
C8 N1 1.475(3)
C8 C9 1.536(4)
C8 H8A 0.9900
C8 H8B 0.9900
C9 C10 1.525(4)
C9 C11 1.529(4)
C9 C12 1.542(4)
C10 H10A 0.9800
C10 H10B 0.9800
C10 H10C 0.9800
C11 H11A 0.9800
C11 H11B 0.9800
C11 H11C 0.9800
C12 N2 1.460(4)
C12 H12A 0.9900
C12 H12B 0.9900
C13 N2 1.282(3)
C13 C14 1.443(4)
C13 H13 0.9500
C14 C19 1.396(4)
C14 C15 1.415(4)
C15 O2 1.313(3)
C15 C16 1.407(4)
C16 C17 1.372(4)
C16 Cl3 1.736(3)
C17 C18 1.392(4)
C17 H17 0.9500
C18 C19 1.374(4)
C18 Cl4 1.739(3)
C19 H19 0.9500
C20 C21 1.509(5)
C20 H20A 0.9900
C20 H20B 0.9900
C21 H21A 0.9800
C21 H21B 0.9800
C21 H21C 0.9800
