#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:52:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179940 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/35/7023581.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_7023581
loop_
_publ_author_name
'Fairley, Melissa'
'Unruh, Daniel K.'
'Donovan, Amy'
'Abeysinghe, Samangi'
'Forbes, Tori Z.'
_publ_section_title
;
 Synthesis and characterization of homo- and heteronuclear molecular Al3+
 and Th4+ species chelated by the ethylenediaminetetraacetate (edta)
 ligand.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13706
_journal_page_last               13714
_journal_paper_doi               10.1039/c3dt51517f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C10 H18 Al2 N2 O12'
_chemical_formula_weight         412.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 112.026(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.1089(10)
_cell_length_b                   9.4830(8)
_cell_length_c                   7.6116(7)
_cell_measurement_reflns_used    3384
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.89
_cell_volume                     743.33(12)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CrystalMaker v2.5.0'
_computing_publication_material  'enCIFer 1.4'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'φ and ω 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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6460
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1317
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0261
_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)+(0.0391P)²+0.4853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                1260
_reflns_number_total             1317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51517f.txt
_cod_data_source_block           platon
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        743.33(11)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7023581
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Al1 Al -0.11684(6) 0.31910(7) 0.33517(8) 0.01717(16) Uani 1 1 d .
O1 O 0.06046(13) 0.32720(18) 0.40327(18) 0.0182(3) Uani 1 1 d .
H6 H 0.0927 0.3663 0.3163 0.027 Uiso 1 1 d R
O2 O -0.16810(16) 0.46352(19) -0.1727(2) 0.0246(4) Uani 1 1 d .
O3 O -0.29185(14) 0.31098(18) 0.2963(2) 0.0222(3) Uani 1 1 d .
O4 O -0.12092(15) 0.12070(18) 0.3233(2) 0.0210(4) Uani 1 1 d .
H5A H -0.1978 0.0658 0.2840 0.031 Uiso 1 1 d R
H5B H -0.0535 0.0673 0.3062 0.031 Uiso 1 1 d R
O5 O -0.14861(15) 0.3277(2) 0.0743(2) 0.0229(3) Uani 1 1 d .
O6 O -0.47218(16) 0.4292(2) 0.2552(3) 0.0360(5) Uani 1 1 d .
N1 N -0.1471(2) 0.5387(2) 0.3012(3) 0.0194(4) Uani 1 1 d .
C1 C -0.1217(2) 0.5752(3) 0.1278(3) 0.0239(5) Uani 1 1 d .
H1A H -0.0319 0.6039 0.1629 0.029 Uiso 1 1 calc R
H1B H -0.1768 0.6533 0.0627 0.029 Uiso 1 1 calc R
C2 C -0.3584(2) 0.4236(3) 0.2725(3) 0.0231(5) Uani 1 1 d .
C3 C -0.0740(2) 0.6357(2) 0.4630(3) 0.0238(5) Uani 1 1 d .
H3A H -0.0996 0.6128 0.5683 0.029 Uiso 1 1 calc R
H3B H -0.1032 0.7311 0.4240 0.029 Uiso 1 1 calc R
C4 C -0.2894(2) 0.5593(3) 0.2618(3) 0.0256(5) Uani 1 1 d .
H4A H -0.3310 0.5999 0.1365 0.031 Uiso 1 1 calc R
H4B H -0.2985 0.6260 0.3527 0.031 Uiso 1 1 calc R
C5 C -0.1494(2) 0.4479(3) -0.0031(3) 0.0220(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'
Al Al 0.0645 0.0514 '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'
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 O1 78.51(7) . 2_556
O1 Al1 O3 173.38(7) . .
O1 Al1 O3 94.88(7) 2_556 .
O1 Al1 O4 93.39(8) . .
O1 Al1 O4 94.89(8) 2_556 .
O3 Al1 O4 86.90(8) . .
O1 Al1 O5 93.02(6) . .
O1 Al1 O5 170.40(8) 2_556 .
O3 Al1 O5 93.59(7) . .
O4 Al1 O5 90.07(8) . .
O1 Al1 N1 95.61(8) . .
O1 Al1 N1 93.72(8) 2_556 .
O3 Al1 N1 84.96(8) . .
O4 Al1 N1 168.62(7) . .
O5 Al1 N1 82.52(8) . .
O1 Al1 Al1 39.49(4) . 2_556
O1 Al1 Al1 39.22(4) 2_556 2_556
O3 Al1 Al1 133.90(5) . 2_556
O4 Al1 Al1 92.27(5) . 2_556
O5 Al1 Al1 132.50(6) . 2_556
N1 Al1 Al1 99.10(6) . 2_556
Al1 O1 Al1 101.29(7) . 2_556
Al1 O1 H6 117.9 . .
Al1 O1 H6 135.2 2_556 .
C2 O3 Al1 120.41(16) . .
Al1 O4 H5A 124.5 . .
Al1 O4 H5B 122.1 . .
H5A O4 H5B 109.0 . .
C5 O5 Al1 119.30(16) . .
C1 N1 C4 109.03(18) . .
C1 N1 C3 111.03(18) . .
C4 N1 C3 106.68(17) . .
C1 N1 Al1 105.28(14) . .
C4 N1 Al1 105.05(14) . .
C3 N1 Al1 119.34(14) . .
N1 C1 C5 109.67(19) . .
N1 C1 H1A 109.7 . .
C5 C1 H1A 109.7 . .
N1 C1 H1B 109.7 . .
C5 C1 H1B 109.7 . .
H1A C1 H1B 108.2 . .
O6 C2 O3 125.1(2) . .
O6 C2 C4 118.7(2) . .
O3 C2 C4 116.2(2) . .
N1 C3 C3 118.56(19) . 2_556
N1 C3 H3A 107.7 . .
C3 C3 H3A 107.7 2_556 .
N1 C3 H3B 107.7 . .
C3 C3 H3B 107.7 2_556 .
H3A C3 H3B 107.1 . .
N1 C4 C2 113.14(19) . .
N1 C4 H4A 109.0 . .
C2 C4 H4A 108.9 . .
N1 C4 H4B 108.9 . .
C2 C4 H4B 109.0 . .
H4A C4 H4B 107.8 . .
O2 C5 O5 123.8(2) . .
O2 C5 C1 120.1(2) . .
O5 C5 C1 116.11(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O1 1.8408(15) .
Al1 O1 1.8511(14) 2_556
Al1 O3 1.8551(15) .
Al1 O4 1.8833(18) .
Al1 O5 1.8839(15) .
Al1 N1 2.110(2) .
Al1 Al1 2.8548(12) 2_556
O1 Al1 1.8511(14) 2_556
O1 H6 0.9385 .
O2 C5 1.237(3) .
O3 C2 1.273(3) .
O4 H5A 0.9475 .
O4 H5B 0.9521 .
O5 C5 1.281(3) .
O6 C2 1.222(3) .
N1 C1 1.490(3) .
N1 C4 1.507(3) .
N1 C3 1.507(3) .
C1 C5 1.522(3) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C4 1.516(4) .
C3 C3 1.525(5) 2_556
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
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_1
_geom_torsion_site_symmetry_4
O1 Al1 O1 Al1 4.85(12) 2_556 2_556
O3 Al1 O1 Al1 2.9(8) . 2_556
O4 Al1 O1 Al1 -89.46(9) . 2_556
O5 Al1 O1 Al1 -179.71(8) . 2_556
N1 Al1 O1 Al1 97.51(8) . 2_556
O1 Al1 O3 C2 93.2(8) . .
O1 Al1 O3 C2 91.29(16) 2_556 .
O4 Al1 O3 C2 -174.06(16) . .
O5 Al1 O3 C2 -84.19(16) . .
N1 Al1 O3 C2 -2.02(15) . .
Al1 Al1 O3 C2 95.76(15) 2_556 .
O1 Al1 O5 C5 -82.66(16) . .
O1 Al1 O5 C5 -54.8(6) 2_556 .
O3 Al1 O5 C5 97.04(16) . .
O4 Al1 O5 C5 -176.06(15) . .
N1 Al1 O5 C5 12.61(15) . .
Al1 Al1 O5 C5 -82.91(16) 2_556 .
O1 Al1 N1 C1 70.29(15) . .
O1 Al1 N1 C1 149.09(15) 2_556 .
O3 Al1 N1 C1 -116.34(15) . .
O4 Al1 N1 C1 -71.8(4) . .
O5 Al1 N1 C1 -22.03(14) . .
Al1 Al1 N1 C1 109.97(14) 2_556 .
O1 Al1 N1 C4 -174.66(13) . .
O1 Al1 N1 C4 -95.87(13) 2_556 .
O3 Al1 N1 C4 -1.29(13) . .
O4 Al1 N1 C4 43.2(4) . .
O5 Al1 N1 C4 93.02(14) . .
Al1 Al1 N1 C4 -134.99(12) 2_556 .
O1 Al1 N1 C3 -55.18(16) . .
O1 Al1 N1 C3 23.62(17) 2_556 .
O3 Al1 N1 C3 118.19(17) . .
O4 Al1 N1 C3 162.7(3) . .
O5 Al1 N1 C3 -147.50(17) . .
Al1 Al1 N1 C3 -15.50(16) 2_556 .
C4 N1 C1 C5 -85.1(2) . .
C3 N1 C1 C5 157.67(18) . .
Al1 N1 C1 C5 27.2(2) . .
Al1 O3 C2 O6 -176.25(18) . .
Al1 O3 C2 C4 4.9(2) . .
C1 N1 C3 C3 -62.4(2) . 2_556
C4 N1 C3 C3 178.92(18) . 2_556
Al1 N1 C3 C3 60.3(2) . 2_556
C1 N1 C4 C2 116.2(2) . .
C3 N1 C4 C2 -123.8(2) . .
Al1 N1 C4 C2 3.8(2) . .
O6 C2 C4 N1 175.28(19) . .
O3 C2 C4 N1 -5.8(3) . .
Al1 O5 C5 O2 179.26(16) . .
Al1 O5 C5 C1 1.0(2) . .
N1 C1 C5 O2 160.9(2) . .
N1 C1 C5 O5 -20.7(3) . .
