#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/28/7012845.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_7012845
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         '[C6H5N=C{NH(CH2)2OMe}-C{NH(CH2)2OMe}=NC6H5]'
_chemical_formula_sum            'C23.5 H26 N4 O2'
_chemical_formula_weight         396.48
_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                92.341(3)
_cell_angle_beta                 112.099(2)
_cell_angle_gamma                106.880(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2839(11)
_cell_length_b                   11.6924(14)
_cell_length_c                   11.9217(13)
_cell_measurement_reflns_used    1589
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.747
_cell_measurement_theta_min      2.504
_cell_volume                     1130.8(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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6486
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.238
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_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          0.1748
_refine_ls_wR_factor_ref         0.2073
_reflns_number_gt                2261
_reflns_number_total             4400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301744c.txt
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_original_formula_sum        'C23.50 H26 N4 O2'
_cod_database_code               7012845
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
O1 O -0.7089(3) 0.0823(2) -0.51513(19) 0.0930(7) Uani 1 1 d . . .
O2 O 0.2504(3) 0.1411(2) 0.0777(2) 0.0912(7) Uani 1 1 d . . .
N1 N -0.3520(2) 0.12854(19) -0.13982(18) 0.0584(6) Uani 1 1 d . . .
N2 N -0.0751(3) 0.20704(19) -0.27697(19) 0.0594(6) Uani 1 1 d . . .
N3 N -0.4249(3) 0.0296(2) -0.33218(19) 0.0659(6) Uani 1 1 d . . .
H3A H -0.3953 0.0144 -0.3898 0.079 Uiso 1 1 calc R . .
N4 N -0.0543(3) 0.0648(2) -0.1521(2) 0.0668(6) Uani 1 1 d . . .
H4A H -0.1005 0.0138 -0.1157 0.080 Uiso 1 1 calc R . .
C1 C -0.3100(3) 0.0994(2) -0.2254(2) 0.0533(6) Uani 1 1 d . . .
C2 C -0.1389(3) 0.1310(2) -0.2203(2) 0.0542(6) Uani 1 1 d . . .
C3 C -0.2363(3) 0.2012(2) -0.0253(2) 0.0527(6) Uani 1 1 d . . .
C4 C -0.0961(3) 0.2977(2) -0.0059(3) 0.0641(7) Uani 1 1 d . . .
H4B H -0.0696 0.3179 -0.0720 0.077 Uiso 1 1 calc R . .
C5 C 0.0042(4) 0.3637(3) 0.1091(3) 0.0741(8) Uani 1 1 d . . .
H5A H 0.0979 0.4279 0.1197 0.089 Uiso 1 1 calc R . .
C6 C -0.0308(4) 0.3370(3) 0.2083(3) 0.0770(9) Uani 1 1 d . . .
H6A H 0.0385 0.3817 0.2862 0.092 Uiso 1 1 calc R . .
C7 C -0.1697(4) 0.2430(3) 0.1910(3) 0.0752(8) Uani 1 1 d . . .
H7A H -0.1950 0.2240 0.2578 0.090 Uiso 1 1 calc R . .
C8 C -0.2733(3) 0.1758(2) 0.0750(2) 0.0616(7) Uani 1 1 d . . .
H8A H -0.3683 0.1132 0.0647 0.074 Uiso 1 1 calc R . .
C9 C -0.1576(3) 0.2790(2) -0.3499(2) 0.0563(7) Uani 1 1 d . . .
C10 C -0.1156(4) 0.3131(3) -0.4471(3) 0.0706(8) Uani 1 1 d . . .
H10A H -0.0373 0.2868 -0.4607 0.085 Uiso 1 1 calc R . .
C11 C -0.1866(5) 0.3847(3) -0.5234(3) 0.0849(10) Uani 1 1 d . . .
H11A H -0.1574 0.4046 -0.5884 0.102 Uiso 1 1 calc R . .
C12 C -0.3000(5) 0.4267(3) -0.5042(3) 0.0896(10) Uani 1 1 d . . .
H12A H -0.3493 0.4742 -0.5562 0.107 Uiso 1 1 calc R . .
C13 C -0.3392(4) 0.3975(3) -0.4076(3) 0.0880(10) Uani 1 1 d . . .
H13A H -0.4148 0.4267 -0.3932 0.106 Uiso 1 1 calc R . .
C14 C -0.2694(4) 0.3259(3) -0.3307(3) 0.0718(8) Uani 1 1 d . . .
H14A H -0.2975 0.3085 -0.2647 0.086 Uiso 1 1 calc R . .
C15 C -0.5961(4) -0.0208(3) -0.3530(3) 0.0863(10) Uani 1 1 d . . .
H15A H -0.6030 -0.0435 -0.2773 0.104 Uiso 1 1 calc R . .
H15B H -0.6470 -0.0938 -0.4141 0.104 Uiso 1 1 calc R . .
C16 C -0.6906(4) 0.0643(4) -0.3951(3) 0.0959(12) Uani 1 1 d . . .
H16A H -0.7983 0.0314 -0.3935 0.115 Uiso 1 1 calc R . .
H16B H -0.6331 0.1414 -0.3398 0.115 Uiso 1 1 calc R . .
C17 C -0.7968(5) 0.1621(4) -0.5618(4) 0.1290(15) Uani 1 1 d . . .
H17A H -0.8056 0.1691 -0.6439 0.194 Uiso 1 1 calc R . .
H17B H -0.7397 0.2404 -0.5106 0.194 Uiso 1 1 calc R . .
H17C H -0.9050 0.1309 -0.5627 0.194 Uiso 1 1 calc R . .
C18 C 0.1111(4) 0.0754(3) -0.1371(3) 0.0850(10) Uani 1 1 d . . .
H18A H 0.1217 0.0910 -0.2134 0.102 Uiso 1 1 calc R . .
H18B H 0.1281 -0.0016 -0.1219 0.102 Uiso 1 1 calc R . .
C19 C 0.2420(4) 0.1720(3) -0.0363(3) 0.0849(10) Uani 1 1 d . . .
H19A H 0.3471 0.1834 -0.0410 0.102 Uiso 1 1 calc R . .
H19B H 0.2189 0.2477 -0.0448 0.102 Uiso 1 1 calc R . .
C20 C 0.3712(4) 0.2323(4) 0.1775(4) 0.1093(12) Uani 1 1 d . . .
H20A H 0.3730 0.2067 0.2534 0.164 Uiso 1 1 calc R . .
H20B H 0.3453 0.3062 0.1711 0.164 Uiso 1 1 calc R . .
H20C H 0.4774 0.2459 0.1757 0.164 Uiso 1 1 calc R . .
C31 C 0.5326(9) 0.5233(7) 0.0539(6) 0.093(2) Uiso 0.50 1 d P . .
C32 C 0.3877(5) 0.5324(3) -0.0087(5) 0.1042(13) Uani 1 1 d . . .
C33 C 0.2956(10) 0.4750(8) -0.1400(9) 0.109(2) Uiso 0.50 1 d P . .
C34 C 0.3719(8) 0.4197(4) -0.1900(4) 0.150(2) Uani 1 1 d . . .
C35 C 0.5163(12) 0.4113(8) -0.1242(9) 0.109(3) Uiso 0.50 1 d P . .
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'
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
C16 O1 C17 114.1(3) . . ?
C19 O2 C20 112.6(3) . . ?
C1 N1 C3 122.7(2) . . ?
C2 N2 C9 123.2(2) . . ?
C1 N3 C15 122.1(2) . . ?
C2 N4 C18 122.8(2) . . ?
N1 C1 N3 120.2(2) . . ?
N1 C1 C2 127.1(2) . . ?
N3 C1 C2 112.6(2) . . ?
N2 C2 N4 120.6(2) . . ?
N2 C2 C1 126.9(2) . . ?
N4 C2 C1 112.5(2) . . ?
C8 C3 C4 117.6(2) . . ?
C8 C3 N1 115.9(2) . . ?
C4 C3 N1 126.4(2) . . ?
C5 C4 C3 121.1(3) . . ?
C6 C5 C4 121.2(3) . . ?
C5 C6 C7 118.7(3) . . ?
C6 C7 C8 120.9(3) . . ?
C3 C8 C7 120.5(3) . . ?
C14 C9 C10 116.3(3) . . ?
C14 C9 N2 126.7(2) . . ?
C10 C9 N2 116.8(2) . . ?
C11 C10 C9 121.8(3) . . ?
C12 C11 C10 120.5(3) . . ?
C13 C12 C11 118.7(3) . . ?
C12 C13 C14 121.5(3) . . ?
C13 C14 C9 121.1(3) . . ?
N3 C15 C16 113.5(3) . . ?
O1 C16 C15 110.6(3) . . ?
N4 C18 C19 114.3(3) . . ?
O2 C19 C18 110.4(3) . . ?
C31 C31 C32 64.3(7) 2_665 . ?
C31 C31 C32 61.2(7) 2_665 2_665 ?
C32 C31 C32 125.5(5) . 2_665 ?
C31 C31 C35 131.8(11) 2_665 2_665 ?
C32 C31 C35 67.5(6) . 2_665 ?
C32 C31 C35 167.0(8) 2_665 2_665 ?
C31 C31 C34 175.2(11) 2_665 2_665 ?
C32 C31 C34 120.5(7) . 2_665 ?
C32 C31 C34 114.1(7) 2_665 2_665 ?
C35 C31 C34 53.0(5) 2_665 2_665 ?
C31 C31 C33 122.9(10) 2_665 2_665 ?
C32 C31 C33 172.6(7) . 2_665 ?
C32 C31 C33 61.8(5) 2_665 2_665 ?
C35 C31 C33 105.3(7) 2_665 2_665 ?
C34 C31 C33 52.3(4) 2_665 2_665 ?
C31 C32 C31 54.5(5) . 2_665 ?
C31 C32 C33 119.8(6) . . ?
C31 C32 C33 65.3(5) 2_665 . ?
C31 C32 C35 58.8(5) . 2_665 ?
C31 C32 C35 113.3(6) 2_665 2_665 ?
C33 C32 C35 178.6(6) . 2_665 ?
C34 C33 C32 116.8(7) . . ?
C34 C33 C31 63.9(5) . 2_665 ?
C32 C33 C31 53.0(4) . 2_665 ?
C35 C34 C33 121.6(7) . . ?
C35 C34 C31 57.9(5) . 2_665 ?
C33 C34 C31 63.8(5) . 2_665 ?
C34 C35 C31 69.2(6) . 2_665 ?
C34 C35 C32 122.8(7) . 2_665 ?
C31 C35 C32 53.7(5) 2_665 2_665 ?
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
O1 C16 1.408(4) . ?
O1 C17 1.410(4) . ?
O2 C19 1.400(4) . ?
O2 C20 1.417(4) . ?
N1 C1 1.288(3) . ?
N1 C3 1.418(3) . ?
N2 C2 1.281(3) . ?
N2 C9 1.409(3) . ?
N3 C1 1.346(3) . ?
N3 C15 1.443(4) . ?
N4 C2 1.343(3) . ?
N4 C18 1.445(4) . ?
C1 C2 1.499(4) . ?
C3 C8 1.384(3) . ?
C3 C4 1.386(4) . ?
C4 C5 1.370(4) . ?
C5 C6 1.366(4) . ?
C6 C7 1.367(4) . ?
C7 C8 1.388(4) . ?
C9 C14 1.388(4) . ?
C9 C10 1.393(4) . ?
C10 C11 1.376(4) . ?
C11 C12 1.368(5) . ?
C12 C13 1.361(5) . ?
C13 C14 1.376(4) . ?
C15 C16 1.492(5) . ?
C18 C19 1.480(4) . ?
C31 C31 1.216(13) 2_665 ?
C31 C32 1.308(8) . ?
C31 C32 1.346(8) 2_665 ?
C31 C35 1.389(11) 2_665 ?
C31 C34 1.533(7) 2_665 ?
C31 C33 1.532(11) 2_665 ?
C32 C31 1.346(8) 2_665 ?
C32 C33 1.485(10) . ?
C32 C35 1.500(10) 2_665 ?
C33 C34 1.351(9) . ?
C33 C31 1.532(11) 2_665 ?
C34 C35 1.310(9) . ?
C34 C31 1.533(7) 2_665 ?
C35 C31 1.389(11) 2_665 ?
C35 C32 1.500(10) 2_665 ?
