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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/27/1512727.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_1512727
loop_
_publ_author_name
'Himanshu Sekhar Jena'
'Vadivelu Manivannan'
_publ_section_title
;
 Molecular structures of dinuclear zinc(II) complexes of chiral tridentate
 imine and amine ligands: Effect of ligand geometry on
 diastereoselectivity
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              210
_journal_page_last               219
_journal_volume                  393
_journal_year                    2012
_chemical_formula_moiety         'C14 H13 N5 O Zn'
_chemical_formula_sum            'C14 H13 N5 O Zn'
_chemical_formula_weight         332.66
_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
_cell_angle_alpha                67.647(12)
_cell_angle_beta                 87.400(13)
_cell_angle_gamma                79.832(12)
_cell_formula_units_Z            2
_cell_length_a                   6.2073(11)
_cell_length_b                   10.5477(19)
_cell_length_c                   11.406(2)
_cell_measurement_reflns_used    4093
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.26
_cell_volume                     679.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0043
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3098
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.813
_exptl_absorpt_correction_T_max  0.602
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0398
_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)+(0.0000P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                3097
_reflns_number_total             3098
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-210-219-2.cif
_cod_data_source_block           2
_cod_database_code               1512727
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
Zn1 Zn 0.25130(6) 0.45393(4) -0.02596(4) 0.03039(12) Uani 1 1 d .
O1 O 0.0566(4) 0.4601(2) 0.1243(3) 0.0359(6) Uani 1 1 d .
N1 N 0.3976(5) 0.3789(3) -0.1687(3) 0.0346(6) Uani 1 1 d .
N2 N 0.2005(4) 0.2443(3) 0.0413(3) 0.0330(6) Uani 1 1 d .
N3 N 0.4051(5) 0.6279(3) -0.0868(3) 0.0374(7) Uani 1 1 d .
N4 N 0.3426(5) 0.7500(3) -0.1345(4) 0.0424(8) Uani 1 1 d .
N5 N 0.2961(6) 0.8697(4) -0.1788(5) 0.0686(13) Uani 1 1 d .
C1 C 0.5110(6) 0.4495(4) -0.2674(4) 0.0402(8) Uani 1 1 d .
H1 H 0.5329 0.5376 -0.2762 0.048 Uiso 1 1 calc R
C2 C 0.5952(7) 0.3974(4) -0.3550(4) 0.0459(9) Uani 1 1 d .
H2 H 0.6775 0.4480 -0.4208 0.055 Uiso 1 1 calc R
C3 C 0.5575(7) 0.2687(4) -0.3458(4) 0.0475(10) Uani 1 1 d .
H3 H 0.6094 0.2331 -0.4067 0.057 Uiso 1 1 calc R
C4 C 0.4429(6) 0.1948(4) -0.2457(4) 0.0447(9) Uani 1 1 d .
H4 H 0.4191 0.1068 -0.2361 0.054 Uiso 1 1 calc R
C5 C 0.3617(6) 0.2534(4) -0.1578(4) 0.0344(7) Uani 1 1 d .
C6 C 0.2243(6) 0.1780(4) -0.0520(4) 0.0370(8) Uani 1 1 d .
H6 H 0.2953 0.0807 -0.0112 0.044 Uiso 1 1 calc R
C7 C -0.0031(6) 0.1842(4) -0.1021(4) 0.0454(9) Uani 1 1 d .
H7A H -0.0889 0.1346 -0.0333 0.068 Uiso 1 1 calc R
H7B H 0.0105 0.1424 -0.1642 0.068 Uiso 1 1 calc R
H7C H -0.0738 0.2795 -0.1404 0.068 Uiso 1 1 calc R
C8 C 0.1917(6) 0.1680(4) 0.1587(4) 0.0374(8) Uani 1 1 d .
H8 H 0.2076 0.0723 0.1808 0.045 Uiso 1 1 calc R
C9 C 0.1584(6) 0.2209(4) 0.2606(4) 0.0357(8) Uani 1 1 d .
C10 C 0.1871(8) 0.1209(4) 0.3863(4) 0.0500(10) Uani 1 1 d .
H10 H 0.2328 0.0277 0.3991 0.060 Uiso 1 1 calc R
C11 C 0.1497(8) 0.1572(5) 0.4894(5) 0.0642(13) Uani 1 1 d .
H11 H 0.1732 0.0906 0.5714 0.077 Uiso 1 1 calc R
C12 C 0.0752(7) 0.2975(5) 0.4678(4) 0.0462(9) Uani 1 1 d .
H12 H 0.0498 0.3246 0.5366 0.055 Uiso 1 1 calc R
C13 C 0.0396(6) 0.3944(4) 0.3487(4) 0.0431(9) Uani 1 1 d .
H13 H -0.0161 0.4861 0.3379 0.052 Uiso 1 1 calc R
C14 C 0.0836(5) 0.3615(4) 0.2407(3) 0.0303(7) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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 Zn1 N3 107.73(11) . .
O1 Zn1 N2 83.04(11) . .
N3 Zn1 N2 161.62(11) . .
O1 Zn1 O1 80.76(11) . 2_565
N3 Zn1 O1 101.15(11) . 2_565
N2 Zn1 O1 95.18(10) . 2_565
O1 Zn1 N1 158.17(10) . .
N3 Zn1 N1 94.08(12) . .
N2 Zn1 N1 76.21(11) . .
O1 Zn1 N1 94.27(11) 2_565 .
O1 Zn1 N3 97.64(11) . 2_665
N3 Zn1 N3 75.83(13) . 2_665
N2 Zn1 N3 88.20(11) . 2_665
O1 Zn1 N3 176.04(10) 2_565 2_665
N1 Zn1 N3 88.53(11) . 2_665
C14 O1 Zn1 123.6(2) . .
C14 O1 Zn1 124.1(2) . 2_565
Zn1 O1 Zn1 99.24(11) . 2_565
C1 N1 C5 118.6(3) . .
C1 N1 Zn1 125.5(2) . .
C5 N1 Zn1 115.8(2) . .
C8 N2 C6 118.7(3) . .
C8 N2 Zn1 123.8(3) . .
C6 N2 Zn1 116.1(2) . .
N4 N3 Zn1 134.2(2) . .
N4 N3 Zn1 118.6(2) . 2_665
Zn1 N3 Zn1 104.17(13) . 2_665
N5 N4 N3 175.3(4) . .
N1 C1 C2 122.6(4) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C1 C2 C3 119.4(4) . .
C1 C2 H2 120.3 . .
C3 C2 H2 120.3 . .
C4 C3 C2 118.9(4) . .
C4 C3 H3 120.5 . .
C2 C3 H3 120.5 . .
C3 C4 C5 119.0(4) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
N1 C5 C4 121.4(4) . .
N1 C5 C6 118.7(3) . .
C4 C5 C6 119.9(3) . .
N2 C6 C5 109.2(3) . .
N2 C6 C7 108.7(3) . .
C5 C6 C7 110.4(3) . .
N2 C6 H6 109.5 . .
C5 C6 H6 109.5 . .
C7 C6 H6 109.5 . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N2 C8 C9 124.4(3) . .
N2 C8 H8 117.8 . .
C9 C8 H8 117.8 . .
C14 C9 C10 119.2(4) . .
C14 C9 C8 123.9(3) . .
C10 C9 C8 116.7(3) . .
C11 C10 C9 122.0(4) . .
C11 C10 H10 119.0 . .
C9 C10 H10 119.0 . .
C10 C11 C12 117.9(4) . .
C10 C11 H11 121.0 . .
C12 C11 H11 121.0 . .
C13 C12 C11 121.2(4) . .
C13 C12 H12 119.4 . .
C11 C12 H12 119.4 . .
C12 C13 C14 122.3(4) . .
C12 C13 H13 118.8 . .
C14 C13 H13 118.8 . .
O1 C14 C13 121.2(3) . .
O1 C14 C9 121.6(3) . .
C13 C14 C9 117.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.067(3) .
Zn1 N3 2.085(3) .
Zn1 N2 2.124(3) .
Zn1 O1 2.131(2) 2_565
Zn1 N1 2.167(3) .
Zn1 N3 2.388(3) 2_665
O1 C14 1.335(4) .
O1 Zn1 2.131(2) 2_565
N1 C1 1.339(5) .
N1 C5 1.339(4) .
N2 C8 1.278(5) .
N2 C6 1.469(5) .
N3 N4 1.190(4) .
N3 Zn1 2.388(3) 2_665
N4 N5 1.154(5) .
C1 C2 1.358(6) .
C1 H1 0.9300 .
C2 C3 1.382(6) .
C2 H2 0.9300 .
C3 C4 1.365(6) .
C3 H3 0.9300 .
C4 C5 1.399(5) .
C4 H4 0.9300 .
C5 C6 1.494(5) .
C6 C7 1.529(5) .
C6 H6 0.9800 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 C9 1.461(5) .
C8 H8 0.9300 .
C9 C14 1.406(5) .
C9 C10 1.417(5) .
C10 C11 1.368(7) .
C10 H10 0.9300 .
C11 C12 1.398(6) .
C11 H11 0.9300 .
C12 C13 1.354(6) .
C12 H12 0.9300 .
C13 C14 1.404(5) .
C13 H13 0.9300 .
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
N3 Zn1 O1 C14 -118.9(3) . .
N2 Zn1 O1 C14 45.8(2) . .
O1 Zn1 O1 C14 142.2(3) 2_565 .
N1 Zn1 O1 C14 63.9(4) . .
N3 Zn1 O1 C14 -41.4(3) 2_665 .
N3 Zn1 O1 Zn1 98.85(12) . 2_565
N2 Zn1 O1 Zn1 -96.43(11) . 2_565
O1 Zn1 O1 Zn1 0.0 2_565 2_565
N1 Zn1 O1 Zn1 -78.3(3) . 2_565
N3 Zn1 O1 Zn1 176.34(10) 2_665 2_565
O1 Zn1 N1 C1 167.4(3) . .
N3 Zn1 N1 C1 -9.9(3) . .
N2 Zn1 N1 C1 -174.0(3) . .
O1 Zn1 N1 C1 91.7(3) 2_565 .
N3 Zn1 N1 C1 -85.5(3) 2_665 .
O1 Zn1 N1 C5 -9.9(5) . .
N3 Zn1 N1 C5 172.9(3) . .
N2 Zn1 N1 C5 8.7(2) . .
O1 Zn1 N1 C5 -85.6(3) 2_565 .
N3 Zn1 N1 C5 97.2(3) 2_665 .
O1 Zn1 N2 C8 -37.4(3) . .
N3 Zn1 N2 C8 89.9(5) . .
O1 Zn1 N2 C8 -117.4(3) 2_565 .
N1 Zn1 N2 C8 149.5(3) . .
N3 Zn1 N2 C8 60.6(3) 2_665 .
O1 Zn1 N2 C6 156.0(2) . .
N3 Zn1 N2 C6 -76.7(5) . .
O1 Zn1 N2 C6 76.0(2) 2_565 .
N1 Zn1 N2 C6 -17.1(2) . .
N3 Zn1 N2 C6 -106.1(2) 2_665 .
O1 Zn1 N3 N4 -65.7(4) . .
N2 Zn1 N3 N4 170.3(4) . .
O1 Zn1 N3 N4 18.0(4) 2_565 .
N1 Zn1 N3 N4 113.2(4) . .
N3 Zn1 N3 N4 -159.4(5) 2_665 .
O1 Zn1 N3 Zn1 93.62(13) . 2_665
N2 Zn1 N3 Zn1 -30.3(5) . 2_665
O1 Zn1 N3 Zn1 177.38(12) 2_565 2_665
N1 Zn1 N3 Zn1 -87.45(13) . 2_665
N3 Zn1 N3 Zn1 0.0 2_665 2_665
C5 N1 C1 C2 -1.6(6) . .
Zn1 N1 C1 C2 -178.7(3) . .
N1 C1 C2 C3 2.3(6) . .
C1 C2 C3 C4 -2.4(6) . .
C2 C3 C4 C5 1.8(6) . .
C1 N1 C5 C4 1.0(5) . .
Zn1 N1 C5 C4 178.4(3) . .
C1 N1 C5 C6 -176.5(3) . .
Zn1 N1 C5 C6 0.9(4) . .
C3 C4 C5 N1 -1.2(6) . .
C3 C4 C5 C6 176.3(4) . .
C8 N2 C6 C5 -145.4(3) . .
Zn1 N2 C6 C5 22.0(3) . .
C8 N2 C6 C7 94.1(4) . .
Zn1 N2 C6 C7 -98.5(3) . .
N1 C5 C6 N2 -14.7(4) . .
C4 C5 C6 N2 167.8(3) . .
N1 C5 C6 C7 104.8(4) . .
C4 C5 C6 C7 -72.8(4) . .
C6 N2 C8 C9 -177.1(3) . .
Zn1 N2 C8 C9 16.6(5) . .
N2 C8 C9 C14 14.9(6) . .
N2 C8 C9 C10 -170.4(4) . .
C14 C9 C10 C11 -1.7(6) . .
C8 C9 C10 C11 -176.6(4) . .
C9 C10 C11 C12 1.8(7) . .
C10 C11 C12 C13 0.5(7) . .
C11 C12 C13 C14 -2.8(6) . .
Zn1 O1 C14 C13 146.4(3) . .
Zn1 O1 C14 C13 -80.5(4) 2_565 .
Zn1 O1 C14 C9 -33.2(4) . .
Zn1 O1 C14 C9 99.9(3) 2_565 .
C12 C13 C14 O1 -176.8(3) . .
C12 C13 C14 C9 2.7(5) . .
C10 C9 C14 O1 179.1(3) . .
C8 C9 C14 O1 -6.4(5) . .
C10 C9 C14 C13 -0.5(5) . .
C8 C9 C14 C13 174.0(3) . .
