#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/27/1512728.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_1512728
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         'C40 H30 N6 O4 Zn2'
_chemical_formula_sum            'C40 H30 N6 O4 Zn2'
_chemical_formula_weight         789.48
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 94.858(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.6555(4)
_cell_length_b                   11.6319(6)
_cell_length_c                   17.4024(9)
_cell_measurement_reflns_used    4810
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.75
_cell_measurement_theta_min      2.35
_cell_volume                     1745.78(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16118
_diffrn_reflns_theta_full        24.88
_diffrn_reflns_theta_max         24.88
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.426
_exptl_absorpt_correction_T_max  0.671
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             808.0
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0365
_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)+(0.0362P)²+1.6912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                2752
_reflns_number_total             3037
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-210-219-3.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1512728
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
Zn1 Zn 0.12410(5) 0.46554(4) 0.44118(3) 0.0533(2) Uani 1 1 d .
C5 C 0.2514(5) 0.2391(4) 0.3963(2) 0.0510(11) Uani 1 1 d .
C7 C 0.2570(5) 0.1615(4) 0.5310(2) 0.0477(10) Uani 1 1 d .
C6 C 0.3189(4) 0.2522(3) 0.4793(2) 0.0483(11) Uani 1 1 d .
H6 H 0.4317 0.2436 0.4807 0.058 Uiso 1 1 calc R
C8 C 0.1005(5) 0.1555(4) 0.5401(2) 0.0615(12) Uani 1 1 d .
H8 H 0.0327 0.2071 0.5141 0.074 Uiso 1 1 calc R
C4 C 0.2733(5) 0.1383(4) 0.3566(3) 0.0653(13) Uani 1 1 d .
H4 H 0.3270 0.0772 0.3808 0.078 Uiso 1 1 calc R
C2 C 0.1384(6) 0.2213(6) 0.2467(3) 0.0773(16) Uani 1 1 d .
H2 H 0.1003 0.2180 0.1952 0.093 Uiso 1 1 calc R
C1 C 0.1186(5) 0.3187(5) 0.2894(3) 0.0718(14) Uani 1 1 d .
H1 H 0.0664 0.3809 0.2658 0.086 Uiso 1 1 calc R
C9 C 0.0435(6) 0.0728(4) 0.5880(3) 0.0695(14) Uani 1 1 d .
H9 H -0.0621 0.0693 0.5940 0.083 Uiso 1 1 calc R
C3 C 0.2148(6) 0.1294(5) 0.2810(3) 0.0776(15) Uani 1 1 d .
H3 H 0.2269 0.0619 0.2535 0.093 Uiso 1 1 calc R
C12 C 0.3554(5) 0.0849(4) 0.5698(3) 0.0732(14) Uani 1 1 d .
H12 H 0.4613 0.0880 0.5643 0.088 Uiso 1 1 calc R
C11 C 0.2973(7) 0.0029(5) 0.6173(3) 0.0904(17) Uani 1 1 d .
H11 H 0.3648 -0.0487 0.6436 0.108 Uiso 1 1 calc R
C10 C 0.1425(7) -0.0032(4) 0.6261(3) 0.0787(15) Uani 1 1 d .
H10 H 0.1047 -0.0589 0.6580 0.094 Uiso 1 1 calc R
N2 N 0.2841(4) 0.3685(3) 0.50786(18) 0.0458(8) Uani 1 1 d .
N1 N 0.1717(4) 0.3275(3) 0.3640(2) 0.0573(10) Uani 1 1 d .
O1 O -0.1010(3) 0.4429(2) 0.45458(15) 0.0545(8) Uani 1 1 d .
N3 N 0.1734(5) 0.5978(5) 0.3785(2) 0.0783(13) Uani 1 1 d .
C13 C -0.2205(5) 0.4176(4) 0.4041(2) 0.0467(10) Uani 1 1 d .
C15 C -0.3346(6) 0.2923(4) 0.3036(3) 0.0649(13) Uani 1 1 d .
H15 H -0.3282 0.2264 0.2738 0.078 Uiso 1 1 calc R
C14 C -0.2181(5) 0.3166(4) 0.3599(3) 0.0600(12) Uani 1 1 d .
H14 H -0.1362 0.2653 0.3688 0.072 Uiso 1 1 calc R
C16 C 0.3681(4) 0.4050(4) 0.5667(2) 0.0500(10) Uani 1 1 d .
H16 H 0.4496 0.3576 0.5851 0.060 Uiso 1 1 calc R
C17 C 0.3513(4) 0.5104(4) 0.6076(2) 0.0452(10) Uani 1 1 d .
C18 C 0.4686(5) 0.5397(4) 0.6649(2) 0.0590(12) Uani 1 1 d .
H18 H 0.5546 0.4918 0.6730 0.071 Uiso 1 1 calc R
C19 C 0.4607(5) 0.6360(4) 0.7094(3) 0.0665(13) Uani 1 1 d .
H19 H 0.5390 0.6528 0.7477 0.080 Uiso 1 1 calc R
C20 C 0.2287(7) 0.6863(7) 0.3884(3) 0.0763(16) Uani 1 1 d .
O2 O 0.2883(5) 0.7779(4) 0.3966(3) 0.1328(18) 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 O1 78.68(12) . 3_566
N1 Zn1 N2 77.79(13) . .
N2 C5 C4 154.7(3) . .
C4 C5 C6 120.2(4) . .
C12 C7 C8 119.0(4) . .
C12 C7 C6 120.6(4) . .
C8 C7 C6 120.3(4) . .
C7 C6 C5 111.6(3) . .
C7 C8 C9 120.4(4) . .
C3 C4 C5 119.2(5) . .
C3 C2 C1 119.1(5) . .
C10 C9 C8 120.0(5) . .
C2 C3 C4 119.0(5) . .
C7 C12 C11 120.0(5) . .
C10 C11 C12 120.9(5) . .
C11 C10 C9 119.6(5) . .
C5 N2 C1 31.68(14) . .
C13 O1 Zn1 131.5(2) . .
C13 O1 Zn1 123.3(2) . 3_566
Zn1 O1 Zn1 101.32(11) . 3_566
O1 C13 C14 120.0(4) . .
O1 C13 C17 122.2(4) . 3_566
C14 C13 C17 117.8(4) . 3_566
C14 C15 C19 121.0(4) . 3_566
C15 C14 C13 121.2(4) . .
C18 C17 C13 118.8(4) . 3_566
C18 C17 C16 117.6(4) . .
C13 C17 C16 123.5(4) 3_566 .
C19 C18 C17 122.2(4) . .
C18 C19 C15 118.7(4) . 3_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N3 1.954(5) .
Zn1 O1 1.999(3) .
Zn1 N2 2.065(3) .
Zn1 O1 2.128(3) 3_566
Zn1 N1 2.155(4) .
C5 N1 1.335(5) .
C5 C4 1.383(6) .
C5 C6 1.519(5) .
C7 C12 1.371(6) .
C7 C8 1.379(6) .
C7 C6 1.514(5) .
C6 N2 1.481(5) .
C8 C9 1.390(6) .
C4 C3 1.373(6) .
C2 C3 1.367(7) .
C2 C1 1.373(7) .
C1 N1 1.344(5) .
C9 C10 1.364(7) .
C12 C11 1.384(7) .
C11 C10 1.363(7) .
N2 C16 1.277(5) .
O1 C13 1.332(4) .
O1 Zn1 2.128(3) 3_566
N3 C20 1.142(7) .
C13 C14 1.406(6) .
C13 C17 1.410(5) 3_566
C15 C14 1.374(6) .
C15 C19 1.377(6) 3_566
C16 C17 1.431(6) .
C17 C18 1.405(5) .
C17 C13 1.410(5) 3_566
C18 C19 1.366(6) .
C19 C15 1.377(6) 3_566
C20 O2 1.187(7) .
