#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:07:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179741 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/37/7003725.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_7003725
loop_
_publ_author_name
'Yao, Wei'
'Mu, Ying'
'Gao, Aihong'
'Gao, Wei'
'Ye, Ling'
_publ_section_title
;
 Bimetallic anilido-aldimine Al or Zn complexes for efficient
 ring-opening polymerization of ε-caprolactone
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              3199
_journal_page_last               3206
_journal_paper_doi               10.1039/b719017d
_journal_year                    2008
_chemical_formula_moiety         'C36 H44 Al2 N4'
_chemical_formula_sum            'C36 H44 Al2 N4'
_chemical_formula_weight         586.71
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_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                96.84(3)
_cell_angle_beta                 92.58(3)
_cell_angle_gamma                103.15(3)
_cell_formula_units_Z            1
_cell_length_a                   7.1734(14)
_cell_length_b                   9.0776(18)
_cell_length_c                   13.563(3)
_cell_measurement_reflns_used    3564
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.52
_cell_volume                     851.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_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  0.0872
_diffrn_reflns_av_sigmaI/netI    0.1782
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6252
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.9879
_exptl_absorpt_correction_T_min  0.9663
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_F_000             314
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.028(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1971
_refine_ls_R_factor_gt           0.0837
_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)+(0.1067P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2163
_refine_ls_wR_factor_ref         0.2658
_reflns_number_gt                1193
_reflns_number_total             3564
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719017d.txt
_cod_data_source_block           ll
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7003725
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
Al Al 0.2060(3) 0.88826(17) 0.18771(12) 0.0582(6) Uani 1 1 d . . .
C1 C 0.1624(8) 0.7004(6) 0.3375(4) 0.0554(14) Uani 1 1 d . . .
C2 C 0.3189(9) 0.6376(6) 0.3503(4) 0.0688(17) Uani 1 1 d . . .
C3 C 0.3972(11) 0.6379(10) 0.4446(6) 0.106(3) Uani 1 1 d . . .
H3 H 0.5012 0.5945 0.4540 0.127 Uiso 1 1 calc R . .
C4 C 0.3199(14) 0.7031(10) 0.5252(7) 0.116(3) Uani 1 1 d . . .
H4 H 0.3776 0.7104 0.5890 0.140 Uiso 1 1 calc R . .
C5 C 0.1596(13) 0.7567(9) 0.5118(5) 0.101(2) Uani 1 1 d . . .
H5 H 0.1035 0.7930 0.5673 0.121 Uiso 1 1 calc R . .
C6 C 0.0777(9) 0.7588(6) 0.4178(4) 0.0688(16) Uani 1 1 d . . .
C7 C 0.3975(10) 0.5590(8) 0.2641(5) 0.099(2) Uani 1 1 d . . .
H7A H 0.4407 0.6300 0.2182 0.148 Uiso 1 1 calc R . .
H7B H 0.2990 0.4755 0.2311 0.148 Uiso 1 1 calc R . .
H7C H 0.5033 0.5209 0.2878 0.148 Uiso 1 1 calc R . .
C8 C -0.0978(10) 0.8151(8) 0.4057(5) 0.096(2) Uani 1 1 d . . .
H8A H -0.0671 0.9113 0.3802 0.144 Uiso 1 1 calc R . .
H8B H -0.1508 0.8280 0.4690 0.144 Uiso 1 1 calc R . .
H8C H -0.1898 0.7427 0.3599 0.144 Uiso 1 1 calc R . .
C9 C -0.0483(7) 0.5894(5) 0.1925(4) 0.0469(12) Uani 1 1 d . . .
C10 C -0.1141(8) 0.4566(5) 0.2390(4) 0.0565(14) Uani 1 1 d . . .
H10 H -0.0635 0.4521 0.3027 0.068 Uiso 1 1 calc R . .
C11 C -0.2494(8) 0.3367(6) 0.1919(5) 0.0659(16) Uani 1 1 d . . .
H11 H -0.2883 0.2513 0.2242 0.079 Uiso 1 1 calc R . .
C12 C -0.3323(9) 0.3363(6) 0.0973(4) 0.0664(15) Uani 1 1 d . . .
H12 H -0.4261 0.2532 0.0666 0.080 Uiso 1 1 calc R . .
C13 C -0.2714(8) 0.4614(6) 0.0515(4) 0.0613(15) Uani 1 1 d . . .
H13 H -0.3254 0.4634 -0.0118 0.074 Uiso 1 1 calc R . .
C14 C -0.1293(7) 0.5888(5) 0.0964(4) 0.0488(13) Uani 1 1 d . . .
C15 C -0.0778(8) 0.7122(6) 0.0395(4) 0.0544(14) Uani 1 1 d . . .
H15 H -0.1410 0.6996 -0.0234 0.065 Uiso 1 1 calc R . .
C16 C 0.0698(8) 0.9501(6) -0.0072(4) 0.0604(15) Uani 1 1 d . . .
H16A H 0.0487 0.8957 -0.0743 0.072 Uiso 1 1 calc R . .
H16B H 0.1998 1.0130 0.0009 0.072 Uiso 1 1 calc R . .
C33 C 0.1731(10) 1.0790(6) 0.2580(5) 0.090(2) Uani 1 1 d . . .
H33A H 0.0414 1.0681 0.2727 0.134 Uiso 1 1 calc R . .
H33B H 0.2079 1.1588 0.2170 0.134 Uiso 1 1 calc R . .
H33C H 0.2537 1.1044 0.3189 0.134 Uiso 1 1 calc R . .
C34 C 0.4720(8) 0.9009(6) 0.1570(5) 0.0813(19) Uani 1 1 d . . .
H34A H 0.5548 0.9360 0.2169 0.122 Uiso 1 1 calc R . .
H34B H 0.5061 0.9710 0.1095 0.122 Uiso 1 1 calc R . .
H34C H 0.4860 0.8018 0.1297 0.122 Uiso 1 1 calc R . .
N1 N 0.0875(6) 0.7103(4) 0.2383(3) 0.0468(10) Uani 1 1 d . . .
N2 N 0.0466(6) 0.8393(5) 0.0655(3) 0.0518(11) 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'
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
N1 Al N2 94.25(19) . . ?
N1 Al C33 116.3(2) . . ?
N2 Al C33 109.3(2) . . ?
N1 Al C34 114.8(2) . . ?
N2 Al C34 108.7(2) . . ?
C33 Al C34 111.8(3) . . ?
C6 C1 C2 121.5(6) . . ?
C6 C1 N1 118.5(5) . . ?
C2 C1 N1 120.0(5) . . ?
C3 C2 C1 119.7(6) . . ?
C3 C2 C7 118.6(7) . . ?
C1 C2 C7 121.6(6) . . ?
C2 C3 C4 119.3(8) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 120.2(8) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.8(8) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 117.3(6) . . ?
C1 C6 C8 122.1(6) . . ?
C5 C6 C8 120.5(6) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C14 121.4(4) . . ?
N1 C9 C10 121.8(5) . . ?
C14 C9 C10 116.8(5) . . ?
C11 C10 C9 120.9(5) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 122.6(5) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C13 C12 C11 117.5(5) . . ?
C13 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
C12 C13 C14 122.4(5) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C9 C14 C13 119.8(5) . . ?
C9 C14 C15 123.7(5) . . ?
C13 C14 C15 116.5(5) . . ?
N2 C15 C14 127.2(5) . . ?
N2 C15 H15 116.4 . . ?
C14 C15 H15 116.4 . . ?
N2 C16 C16 110.7(5) . 2_575 ?
N2 C16 H16A 109.5 . . ?
C16 C16 H16A 109.5 2_575 . ?
N2 C16 H16B 109.5 . . ?
C16 C16 H16B 109.5 2_575 . ?
H16A C16 H16B 108.1 . . ?
Al C33 H33A 109.5 . . ?
Al C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Al C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Al C34 H34A 109.5 . . ?
Al C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Al C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C9 N1 C1 117.4(4) . . ?
C9 N1 Al 128.6(3) . . ?
C1 N1 Al 113.9(3) . . ?
C15 N2 C16 116.3(4) . . ?
C15 N2 Al 124.4(3) . . ?
C16 N2 Al 119.2(4) . . ?
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
Al N1 1.870(4) . ?
Al N2 1.917(5) . ?
Al C33 1.943(6) . ?
Al C34 1.953(6) . ?
C1 C6 1.380(7) . ?
C1 C2 1.383(7) . ?
C1 N1 1.446(6) . ?
C2 C3 1.374(9) . ?
C2 C7 1.495(8) . ?
C3 C4 1.380(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(9) . ?
C5 H5 0.9300 . ?
C6 C8 1.472(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N1 1.355(6) . ?
C9 C14 1.403(7) . ?
C9 C10 1.422(6) . ?
C10 C11 1.354(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.354(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.410(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.424(6) . ?
C15 N2 1.287(6) . ?
C15 H15 0.9300 . ?
C16 N2 1.479(5) . ?
C16 C16 1.499(9) 2_575 ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
