#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:13:36 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179832 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/28/7012847.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_7012847
loop_
_publ_author_name
'Chen, Chi-Tien'
'Huang, Chi-An'
'Tzeng, Yi-Ren'
'Huang, Bor-Hunn'
_publ_section_title
;
 Synthesis and characterisation of aluminium and magnesium complexes
 supported by pendant oxalic amidinate ligands
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2585
_journal_paper_doi               10.1039/b301744c
_journal_year                    2003
_chemical_formula_moiety         '[Al(Me2)(C6H5N)C{N(CH2)2OMe}-]2'
_chemical_formula_sum            'C12 H18 Al N2 O'
_chemical_formula_weight         233.26
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 108.326(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3225(10)
_cell_length_b                   9.2411(8)
_cell_length_c                   14.5906(13)
_cell_measurement_reflns_used    3111
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.922
_cell_measurement_theta_min      2.648
_cell_volume                     1321.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7182
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.126
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                2014
_reflns_number_total             2595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301744c.txt
_cod_data_source_block           compound_3
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7012847
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Al Al 0.24409(6) 1.05614(6) -0.11801(4) 0.0335(2) Uani 1 1 d . . .
O O 0.14742(15) 1.26093(18) -0.09259(10) 0.0456(4) Uani 1 1 d . . .
N1 N 0.37836(16) 1.13817(17) -0.00567(11) 0.0329(4) Uani 1 1 d . . .
N2 N 0.60826(16) 1.09227(18) 0.10009(11) 0.0336(4) Uani 1 1 d . . .
C1 C 0.49590(18) 1.06860(19) 0.02788(12) 0.0291(4) Uani 1 1 d . . .
C2 C 0.3506(2) 1.2750(2) 0.03700(16) 0.0447(5) Uani 1 1 d . . .
H2B H 0.3925 1.3553 0.0141 0.054 Uiso 1 1 calc R . .
H2C H 0.3882 1.2710 0.1068 0.054 Uiso 1 1 calc R . .
C3 C 0.1987(2) 1.2953(3) 0.00741(16) 0.0486(6) Uani 1 1 d . . .
H3A H 0.1591 1.2318 0.0444 0.058 Uiso 1 1 calc R . .
H3B H 0.1767 1.3945 0.0183 0.058 Uiso 1 1 calc R . .
C4 C 0.0045(2) 1.2915(4) -0.1335(2) 0.0710(8) Uani 1 1 d . . .
H4A H -0.0146 1.3856 -0.1130 0.107 Uiso 1 1 calc R . .
H4B H -0.0472 1.2200 -0.1122 0.107 Uiso 1 1 calc R . .
H4C H -0.0204 1.2892 -0.2026 0.107 Uiso 1 1 calc R . .
C5 C 0.2276(3) 1.1283(3) -0.24810(15) 0.0481(5) Uani 1 1 d . . .
H5A H 0.2642 1.0579 -0.2816 0.072 Uiso 1 1 calc R . .
H5B H 0.2774 1.2173 -0.2430 0.072 Uiso 1 1 calc R . .
H5C H 0.1332 1.1449 -0.2831 0.072 Uiso 1 1 calc R . .
C6 C 0.0993(2) 0.9375(3) -0.09344(18) 0.0512(6) Uani 1 1 d . . .
H6A H 0.1177 0.8369 -0.1002 0.077 Uiso 1 1 calc R . .
H6B H 0.0127 0.9626 -0.1391 0.077 Uiso 1 1 calc R . .
H6C H 0.0971 0.9554 -0.0291 0.077 Uiso 1 1 calc R . .
C7 C 0.63032(19) 1.2148(2) 0.16359(13) 0.0358(5) Uani 1 1 d . . .
C8 C 0.6819(3) 1.3425(2) 0.13974(18) 0.0510(6) Uani 1 1 d . . .
H8A H 0.6980 1.3502 0.0807 0.061 Uiso 1 1 calc R . .
C9 C 0.7099(3) 1.4589(3) 0.2027(2) 0.0663(8) Uani 1 1 d . . .
H9A H 0.7432 1.5449 0.1856 0.080 Uiso 1 1 calc R . .
C10 C 0.6881(3) 1.4468(3) 0.2910(2) 0.0645(8) Uani 1 1 d . . .
H10A H 0.7065 1.5247 0.3335 0.077 Uiso 1 1 calc R . .
C11 C 0.6395(3) 1.3207(3) 0.31567(18) 0.0606(7) Uani 1 1 d . . .
H11A H 0.6255 1.3128 0.3754 0.073 Uiso 1 1 calc R . .
C12 C 0.6104(2) 1.2030(3) 0.25245(16) 0.0460(5) Uani 1 1 d . . .
H12A H 0.5777 1.1171 0.2701 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'
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 C5 120.35(9) . . ?
N1 Al C6 116.39(9) . . ?
C5 Al C6 121.47(11) . . ?
N1 Al N2 81.09(7) . 3_675 ?
C5 Al N2 100.91(9) . 3_675 ?
C6 Al N2 100.62(9) . 3_675 ?
N1 Al O 76.42(6) . . ?
C5 Al O 88.01(8) . . ?
C6 Al O 92.13(8) . . ?
N2 Al O 157.30(6) 3_675 . ?
C3 O C4 112.64(18) . . ?
C3 O Al 108.61(12) . . ?
C4 O Al 123.68(16) . . ?
C1 N1 C2 122.46(16) . . ?
C1 N1 Al 116.85(12) . . ?
C2 N1 Al 120.65(13) . . ?
C1 N2 C7 124.64(16) . . ?
C1 N2 Al 115.64(12) . 3_675 ?
C7 N2 Al 119.71(12) . 3_675 ?
N2 C1 N1 133.59(17) . . ?
N2 C1 C1 112.5(2) . 3_675 ?
N1 C1 C1 113.91(19) . 3_675 ?
N1 C2 C3 108.02(17) . . ?
O C3 C2 106.57(17) . . ?
C8 C7 C12 119.15(19) . . ?
C8 C7 N2 120.40(18) . . ?
C12 C7 N2 120.26(19) . . ?
C7 C8 C9 120.8(2) . . ?
C10 C9 C8 119.7(3) . . ?
C9 C10 C11 119.9(2) . . ?
C10 C11 C12 120.8(2) . . ?
C11 C12 C7 119.6(2) . . ?
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 1.9374(16) . ?
Al C5 1.968(2) . ?
Al C6 1.975(2) . ?
Al N2 2.0054(17) 3_675 ?
Al O 2.2243(17) . ?
O C3 1.423(3) . ?
O C4 1.435(3) . ?
N1 C1 1.323(2) . ?
N1 C2 1.477(2) . ?
N2 C1 1.317(2) . ?
N2 C7 1.435(2) . ?
N2 Al 2.0054(17) 3_675 ?
C1 C1 1.523(3) 3_675 ?
C2 C3 1.502(3) . ?
C7 C8 1.383(3) . ?
C7 C12 1.379(3) . ?
C8 C9 1.386(3) . ?
C9 C10 1.379(4) . ?
C10 C11 1.362(4) . ?
C11 C12 1.396(3) . ?
