#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:45:19 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179934 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/29/7022921.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_7022921
loop_
_publ_author_name
'Han, Hong-Ling'
'Liu, Yan'
'Liu, Jing-Yu'
'Nomura, Kotohiro'
'Li, Yue-Sheng'
_publ_section_title
;
 Synthesis of binuclear phenoxyimino organoaluminum complexes and their
 use as the catalyst precursors for efficient ring-opening polymerisation
 of ε-caprolactone.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12346
_journal_page_last               12353
_journal_paper_doi               10.1039/c3dt50264c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C38 H50 Al2 Cl0 N2 O2'
_chemical_formula_weight         620.76
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 104.5450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8192(9)
_cell_length_b                   13.1067(8)
_cell_length_c                   18.7852(11)
_cell_measurement_temperature    185(2)
_cell_volume                     3770.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10305
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.9838
_exptl_absorpt_correction_T_min  0.9679
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0450
_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)+(0.0650P)²+1.5825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                2854
_reflns_number_total             3735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50264c.txt
_cod_data_source_block           h1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7022921
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
Al1 Al 0.24224(3) 0.57786(4) 0.36318(3) 0.02623(17) Uani 1 1 d .
N1 N 0.21659(10) 0.57510(12) 0.46122(8) 0.0255(3) Uani 1 1 d .
O1 O 0.13973(8) 0.62900(11) 0.31654(7) 0.0321(3) Uani 1 1 d .
C4 C 0.00165(11) 0.70857(13) 0.28970(9) 0.0234(4) Uani 1 1 d .
C3 C 0.07511(11) 0.66789(13) 0.34068(10) 0.0243(4) Uani 1 1 d .
C9 C 0.14578(12) 0.61674(15) 0.47065(10) 0.0287(4) Uani 1 1 d .
H9 H 0.1385 0.6153 0.5193 0.034 Uiso 1 1 calc R
C8 C 0.07708(12) 0.66472(14) 0.41635(10) 0.0270(4) Uani 1 1 d .
C5 C -0.06687(12) 0.74584(14) 0.31596(10) 0.0285(4) Uani 1 1 d .
H5 H -0.1168 0.7729 0.2821 0.034 Uiso 1 1 calc R
C7 C 0.00610(12) 0.70468(16) 0.44001(11) 0.0330(5) Uani 1 1 d .
H7 H 0.0074 0.7038 0.4908 0.040 Uiso 1 1 calc R
C15 C 0.23545(14) 0.41559(15) 0.53197(12) 0.0359(5) Uani 1 1 d .
H15A H 0.2258 0.3785 0.4847 0.043 Uiso 1 1 calc R
H15B H 0.1782 0.4243 0.5437 0.043 Uiso 1 1 calc R
C11 C 0.28842(15) 0.57676(17) 0.59823(11) 0.0394(5) Uani 1 1 d .
H11A H 0.2314 0.5862 0.6102 0.047 Uiso 1 1 calc R
H11B H 0.3140 0.6449 0.5945 0.047 Uiso 1 1 calc R
C6 C -0.06455(13) 0.74471(16) 0.39058(11) 0.0342(5) Uani 1 1 d .
H6 H -0.1120 0.7717 0.4071 0.041 Uiso 1 1 calc R
C17 C 0.36415(13) 0.50674(19) 0.50851(11) 0.0396(5) Uani 1 1 d .
H17A H 0.3906 0.5745 0.5052 0.048 Uiso 1 1 calc R
H17B H 0.3569 0.4720 0.4606 0.048 Uiso 1 1 calc R
C16 C 0.42498(14) 0.4435(2) 0.56916(12) 0.0437(6) Uani 1 1 d .
H16 H 0.4825 0.4341 0.5571 0.052 Uiso 1 1 calc R
C10 C 0.27536(12) 0.52010(14) 0.52492(10) 0.0269(4) Uani 1 1 d .
C2 C 0.24912(16) 0.44026(17) 0.32420(12) 0.0416(5) Uani 1 1 d .
H2A H 0.2192 0.3921 0.3495 0.062 Uiso 1 1 calc R
H2B H 0.3105 0.4203 0.3323 0.062 Uiso 1 1 calc R
H2C H 0.2211 0.4396 0.2714 0.062 Uiso 1 1 calc R
C12 C 0.35001(15) 0.51413(19) 0.65924(12) 0.0441(6) Uani 1 1 d .
H12 H 0.3583 0.5509 0.7072 0.053 Uiso 1 1 calc R
C13 C 0.30940(16) 0.41064(19) 0.66499(12) 0.0455(6) Uani 1 1 d .
H13A H 0.3479 0.3707 0.7050 0.055 Uiso 1 1 calc R
H13B H 0.2523 0.4196 0.6769 0.055 Uiso 1 1 calc R
C14 C 0.29668(15) 0.35371(17) 0.59292(12) 0.0425(5) Uani 1 1 d .
H14 H 0.2703 0.2853 0.5971 0.051 Uiso 1 1 calc R
C19 C 0.43839(15) 0.5008(2) 0.64176(13) 0.0512(6) Uani 1 1 d .
H19A H 0.4783 0.4619 0.6816 0.061 Uiso 1 1 calc R
H19B H 0.4649 0.5683 0.6379 0.061 Uiso 1 1 calc R
C1 C 0.33449(14) 0.67723(17) 0.36390(12) 0.0382(5) Uani 1 1 d .
H1A H 0.3139 0.7270 0.3244 0.057 Uiso 1 1 calc R
H1B H 0.3861 0.6420 0.3563 0.057 Uiso 1 1 calc R
H1C H 0.3496 0.7126 0.4114 0.057 Uiso 1 1 calc R
C18 C 0.38413(16) 0.34017(18) 0.57454(12) 0.0458(6) Uani 1 1 d .
H18A H 0.4234 0.2989 0.6132 0.055 Uiso 1 1 calc R
H18B H 0.3758 0.3035 0.5272 0.055 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'
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
_geom_angle_site_symmetry_3
O1 Al1 C1 109.93(8) .
O1 Al1 C2 107.06(9) .
C1 Al1 C2 120.31(10) .
O1 Al1 N1 95.22(6) .
C1 Al1 N1 109.42(8) .
C2 Al1 N1 111.94(8) .
C9 N1 C10 118.41(15) .
C9 N1 Al1 120.27(13) .
C10 N1 Al1 121.23(11) .
C3 O1 Al1 131.93(12) .
C5 C4 C3 118.38(16) .
C5 C4 C4 121.71(18) 2
C3 C4 C4 119.90(18) 2
O1 C3 C4 119.30(16) .
O1 C3 C8 120.68(16) .
C4 C3 C8 119.96(16) .
N1 C9 C8 127.79(17) .
N1 C9 H9 116.1 .
C8 C9 H9 116.1 .
C7 C8 C3 119.22(17) .
C7 C8 C9 117.39(17) .
C3 C8 C9 123.27(16) .
C4 C5 C6 121.90(17) .
C4 C5 H5 119.0 .
C6 C5 H5 119.0 .
C6 C7 C8 120.63(18) .
C6 C7 H7 119.7 .
C8 C7 H7 119.7 .
C10 C15 C14 109.97(17) .
C10 C15 H15A 109.7 .
C14 C15 H15A 109.7 .
C10 C15 H15B 109.7 .
C14 C15 H15B 109.7 .
H15A C15 H15B 108.2 .
C10 C11 C12 109.12(16) .
C10 C11 H11A 109.9 .
C12 C11 H11A 109.9 .
C10 C11 H11B 109.9 .
C12 C11 H11B 109.9 .
H11A C11 H11B 108.3 .
C7 C6 C5 119.90(18) .
C7 C6 H6 120.1 .
C5 C6 H6 120.1 .
C10 C17 C16 110.49(16) .
C10 C17 H17A 109.6 .
C16 C17 H17A 109.6 .
C10 C17 H17B 109.6 .
C16 C17 H17B 109.6 .
H17A C17 H17B 108.1 .
C18 C16 C19 110.27(19) .
C18 C16 C17 109.49(19) .
C19 C16 C17 108.54(19) .
C18 C16 H16 109.5 .
C19 C16 H16 109.5 .
C17 C16 H16 109.5 .
N1 C10 C17 108.17(14) .
N1 C10 C15 108.22(15) .
C17 C10 C15 109.68(17) .
N1 C10 C11 113.58(15) .
C17 C10 C11 108.35(17) .
C15 C10 C11 108.79(16) .
Al1 C2 H2A 109.5 .
Al1 C2 H2B 109.5 .
H2A C2 H2B 109.5 .
Al1 C2 H2C 109.5 .
H2A C2 H2C 109.5 .
H2B C2 H2C 109.5 .
C13 C12 C19 109.90(19) .
C13 C12 C11 109.23(19) .
C19 C12 C11 110.11(19) .
C13 C12 H12 109.2 .
C19 C12 H12 109.2 .
C11 C12 H12 109.2 .
C14 C13 C12 109.91(18) .
C14 C13 H13A 109.7 .
C12 C13 H13A 109.7 .
C14 C13 H13B 109.7 .
C12 C13 H13B 109.7 .
H13A C13 H13B 108.2 .
C13 C14 C18 109.7(2) .
C13 C14 C15 108.92(18) .
C18 C14 C15 109.45(18) .
C13 C14 H14 109.6 .
C18 C14 H14 109.6 .
C15 C14 H14 109.6 .
C12 C19 C16 108.69(18) .
C12 C19 H19A 110.0 .
C16 C19 H19A 110.0 .
C12 C19 H19B 110.0 .
C16 C19 H19B 110.0 .
H19A C19 H19B 108.3 .
Al1 C1 H1A 109.5 .
Al1 C1 H1B 109.5 .
H1A C1 H1B 109.5 .
Al1 C1 H1C 109.5 .
H1A C1 H1C 109.5 .
H1B C1 H1C 109.5 .
C16 C18 C14 109.83(18) .
C16 C18 H18A 109.7 .
C14 C18 H18A 109.7 .
C16 C18 H18B 109.7 .
C14 C18 H18B 109.7 .
H18A C18 H18B 108.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O1 1.7701(13) .
Al1 C1 1.953(2) .
Al1 C2 1.960(2) .
Al1 N1 1.9832(16) .
N1 C9 1.298(2) .
N1 C10 1.502(2) .
O1 C3 1.320(2) .
C4 C5 1.388(2) .
C4 C3 1.412(2) .
C4 C4 1.479(3) 2
C3 C8 1.415(3) .
C9 C8 1.435(3) .
C9 H9 0.9500 .
C8 C7 1.408(3) .
C5 C6 1.393(3) .
C5 H5 0.9500 .
C7 C6 1.366(3) .
C7 H7 0.9500 .
C15 C10 1.528(3) .
C15 C14 1.533(3) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C11 C10 1.532(3) .
C11 C12 1.541(3) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C6 H6 0.9500 .
C17 C10 1.522(3) .
C17 C16 1.537(3) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C16 C18 1.514(4) .
C16 C19 1.524(3) .
C16 H16 1.0000 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C12 C13 1.516(4) .
C12 C19 1.524(3) .
C12 H12 1.0000 .
C13 C14 1.514(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C18 1.518(3) .
C14 H14 1.0000 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.396 392 78 ' '
2 0.000 0.500 0.279 392 78 ' '
