#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/31/4303138.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_4303138
loop_
_publ_author_name
'Arpita Banerjee'
'Subhalakshmi Ganguly'
'Tanmay Chattopadhyay'
'Kazi Sabnam Banu'
'Amarendra Patra'
'Santanu Bhattacharya'
'Ennio Zangrando'
'Debasis Das'
_publ_section_title
;
Metal-Assisted Oxazolidine/Oxazine Ring Formation in Dinuclear Zinc(II)
Complexes: Synthesis, Structural Aspects, and Bioactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8695
_journal_page_last               8702
_journal_paper_doi               10.1021/ic900643h
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C30 H34 N6 O4 S2 Zn2'
_chemical_formula_weight         737.49
_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                92.84(2)
_cell_angle_beta                 108.03(3)
_cell_angle_gamma                98.06(2)
_cell_formula_units_Z            1
_cell_length_a                   7.948(3)
_cell_length_b                   10.216(4)
_cell_length_c                   10.564(4)
_cell_measurement_temperature    293(2)
_cell_volume                     803.6(6)
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius Xpress'
_computing_data_reduction        'Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.1399
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11038
_diffrn_reflns_theta_full        25.64
_diffrn_reflns_theta_max         25.64
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.667
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.747
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.747
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0441
_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)+(0.0359P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                1289
_reflns_number_total             2845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900643h_si_003_3.cif
_cod_data_source_block           3
_cod_original_cell_volume        803.6(5)
_cod_database_code               4303138
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
Zn Zn 0.31695(12) 0.04901(9) 0.45637(8) 0.0723(4) Uani 1 1 d . . .
O1 O 0.4342(5) -0.1048(4) 0.5511(4) 0.0686(14) Uani 1 1 d . . .
O2 O 0.3550(8) 0.4558(5) 0.3409(5) 0.0856(15) Uani 1 1 d . . .
N1 N 0.2381(7) 0.0858(6) 0.6178(6) 0.0718(17) Uani 1 1 d . . .
N2 N 0.2810(8) 0.2572(6) 0.4255(5) 0.0681(17) Uani 1 1 d . . .
C1 C 0.4254(9) -0.1513(7) 0.6662(6) 0.0609(19) Uani 1 1 d . . .
C2 C 0.5052(9) -0.2670(7) 0.7031(7) 0.065(2) Uani 1 1 d . . .
C3 C 0.4969(10) -0.3146(8) 0.8225(7) 0.080(2) Uani 1 1 d . . .
H3 H 0.5436 -0.3917 0.8460 0.097 Uiso 1 1 calc R . .
C4 C 0.4238(10) -0.2547(9) 0.9082(7) 0.078(2) Uani 1 1 d . . .
C5 C 0.4182(10) -0.3134(8) 1.0384(7) 0.106(3) Uani 1 1 d . . .
H5A H 0.5365 -0.3266 1.0895 0.160 Uiso 1 1 calc R . .
H5B H 0.3386 -0.3970 1.0173 0.160 Uiso 1 1 calc R . .
H5C H 0.3761 -0.2532 1.0898 0.160 Uiso 1 1 calc R . .
C6 C 0.3494(9) -0.1439(8) 0.8729(7) 0.081(2) Uani 1 1 d . . .
H6 H 0.2987 -0.1026 0.9291 0.097 Uiso 1 1 calc R . .
C7 C 0.3490(9) -0.0919(7) 0.7522(7) 0.064(2) Uani 1 1 d . . .
C8 C 0.2681(9) 0.0261(8) 0.7245(7) 0.072(2) Uani 1 1 d . . .
H8 H 0.2334 0.0633 0.7926 0.087 Uiso 1 1 calc R . .
C9 C 0.4257(10) 0.3386(8) 0.3922(7) 0.075(2) Uani 1 1 d . . .
H9 H 0.5254 0.3669 0.4752 0.090 Uiso 1 1 calc R . .
C10 C 0.1582(10) 0.2081(8) 0.6093(7) 0.083(2) Uani 1 1 d . . .
H10A H 0.1579 0.2406 0.6971 0.099 Uiso 1 1 calc R . .
H10B H 0.0352 0.1901 0.5500 0.099 Uiso 1 1 calc R . .
C11 C 0.2680(10) 0.3108(7) 0.5565(7) 0.084(2) Uani 1 1 d . . .
H11A H 0.2127 0.3900 0.5443 0.101 Uiso 1 1 calc R . .
H11B H 0.3874 0.3350 0.6208 0.101 Uiso 1 1 calc R . .
C12 C 0.1185(10) 0.2797(8) 0.3144(7) 0.093(3) Uani 1 1 d . . .
H12A H 0.0153 0.2748 0.3455 0.111 Uiso 1 1 calc R . .
H12B H 0.0913 0.2126 0.2395 0.111 Uiso 1 1 calc R . .
C13 C 0.1628(13) 0.4209(10) 0.2704(10) 0.122(4) Uani 1 1 d . . .
H13 H 0.1505 0.4070 0.1753 0.147 Uiso 1 1 calc R . .
C14 C 0.0641(14) 0.5223(11) 0.2815(13) 0.189(6) Uani 1 1 d . . .
H14A H 0.1172 0.6030 0.2563 0.284 Uiso 1 1 calc R . .
H14B H 0.0650 0.5361 0.3723 0.284 Uiso 1 1 calc R . .
H14C H -0.0573 0.4972 0.2235 0.284 Uiso 1 1 calc R . .
N3 N 0.1709(8) -0.0427(6) 0.2835(6) 0.081(2) Uani 1 1 d . . .
C15 C 0.0863(11) -0.1057(8) 0.1847(8) 0.073(2) Uani 1 1 d . . .
S1 S -0.0417(3) -0.1912(3) 0.0475(2) 0.1168(9) 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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
N3 Zn O1 107.8(2) . 2_656 ?
N3 Zn N1 127.4(2) . . ?
O1 Zn N1 124.8(2) 2_656 . ?
N3 Zn O1 101.1(2) . . ?
O1 Zn O1 81.65(17) 2_656 . ?
N1 Zn O1 87.8(2) . . ?
N3 Zn N2 101.5(2) . . ?
O1 Zn N2 85.92(19) 2_656 . ?
N1 Zn N2 83.1(2) . . ?
O1 Zn N2 156.6(2) . . ?
N3 Zn Zn 109.18(18) . 2_656 ?
O1 Zn Zn 41.72(12) 2_656 2_656 ?
N1 Zn Zn 110.15(17) . 2_656 ?
O1 Zn Zn 39.94(11) . 2_656 ?
N2 Zn Zn 124.83(16) . 2_656 ?
C1 O1 Zn 115.2(4) . 2_656 ?
C1 O1 Zn 128.3(4) . . ?
Zn O1 Zn 98.35(17) 2_656 . ?
C9 O2 C13 109.6(6) . . ?
C8 N1 C10 120.4(6) . . ?
C8 N1 Zn 128.0(5) . . ?
C10 N1 Zn 111.1(4) . . ?
C9 N2 C11 110.7(6) . . ?
C9 N2 C12 101.4(5) . . ?
C11 N2 C12 108.8(5) . . ?
C9 N2 Zn 115.2(4) . . ?
C11 N2 Zn 103.4(4) . . ?
C12 N2 Zn 117.3(5) . . ?
O1 C1 C7 124.2(7) . . ?
O1 C1 C2 116.9(6) . . ?
C7 C1 C2 118.9(6) . . ?
C3 C2 C1 116.9(6) . . ?
C3 C2 C9 123.0(7) . 2_656 ?
C1 C2 C9 119.8(6) . 2_656 ?
C4 C3 C2 124.1(7) . . ?
C6 C4 C3 118.6(6) . . ?
C6 C4 C5 120.0(7) . . ?
C3 C4 C5 121.4(7) . . ?
C4 C6 C7 120.4(7) . . ?
C1 C7 C6 121.0(7) . . ?
C1 C7 C8 122.8(6) . . ?
C6 C7 C8 116.2(7) . . ?
N1 C8 C7 128.2(7) . . ?
O2 C9 N2 106.0(5) . . ?
O2 C9 C2 112.5(5) . 2_656 ?
N2 C9 C2 113.6(6) . 2_656 ?
N1 C10 C11 108.3(6) . . ?
N2 C11 C10 110.4(6) . . ?
N2 C12 C13 107.4(6) . . ?
C14 C13 O2 114.1(9) . . ?
C14 C13 C12 121.9(9) . . ?
O2 C13 C12 102.0(6) . . ?
C15 N3 Zn 175.1(7) . . ?
N3 C15 S1 176.9(7) . . ?
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
Zn N3 1.943(7) . ?
Zn O1 2.007(4) 2_656 ?
Zn N1 2.026(5) . ?
Zn O1 2.080(4) . ?
Zn N2 2.212(6) . ?
Zn Zn 3.093(2) 2_656 ?
O1 C1 1.346(6) . ?
O1 Zn 2.007(4) 2_656 ?
O2 C9 1.452(7) . ?
O2 C13 1.460(9) . ?
N1 C8 1.282(7) . ?
N1 C10 1.473(8) . ?
N2 C9 1.466(8) . ?
N2 C11 1.502(7) . ?
N2 C12 1.508(8) . ?
C1 C7 1.397(8) . ?
C1 C2 1.433(8) . ?
C2 C3 1.391(8) . ?
C2 C9 1.495(8) 2_656 ?
C3 C4 1.379(9) . ?
C4 C6 1.365(9) . ?
C4 C5 1.539(8) . ?
C6 C7 1.405(8) . ?
C7 C8 1.445(8) . ?
C9 C2 1.495(8) 2_656 ?
C10 C11 1.509(9) . ?
C12 C13 1.563(10) . ?
C13 C14 1.406(11) . ?
N3 C15 1.155(8) . ?
C15 S1 1.616(9) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Zn O1 C1 -121.7(5) . . . . ?
O1 Zn O1 C1 131.6(6) 2_656 . . . ?
N1 Zn O1 C1 6.0(5) . . . . ?
N2 Zn O1 C1 73.0(7) . . . . ?
Zn Zn O1 C1 131.6(6) 2_656 . . . ?
N3 Zn O1 Zn 106.7(2) . . . 2_656 ?
O1 Zn O1 Zn 0.0 2_656 . . 2_656 ?
N1 Zn O1 Zn -125.6(2) . . . 2_656 ?
N2 Zn O1 Zn -58.6(5) . . . 2_656 ?
N3 Zn N1 C8 103.5(7) . . . . ?
O1 Zn N1 C8 -77.1(7) 2_656 . . . ?
O1 Zn N1 C8 1.1(6) . . . . ?
N2 Zn N1 C8 -157.3(7) . . . . ?
Zn Zn N1 C8 -32.6(7) 2_656 . . . ?
N3 Zn N1 C10 -84.8(5) . . . . ?
O1 Zn N1 C10 94.6(5) 2_656 . . . ?
O1 Zn N1 C10 172.8(5) . . . . ?
N2 Zn N1 C10 14.4(5) . . . . ?
Zn Zn N1 C10 139.1(4) 2_656 . . . ?
N3 Zn N2 C9 -98.2(5) . . . . ?
O1 Zn N2 C9 9.2(5) 2_656 . . . ?
N1 Zn N2 C9 135.0(5) . . . . ?
O1 Zn N2 C9 67.1(7) . . . . ?
Zn Zn N2 C9 25.2(5) 2_656 . . . ?
N3 Zn N2 C11 140.9(4) . . . . ?
O1 Zn N2 C11 -111.7(4) 2_656 . . . ?
N1 Zn N2 C11 14.1(4) . . . . ?
O1 Zn N2 C11 -53.8(7) . . . . ?
Zn Zn N2 C11 -95.7(4) 2_656 . . . ?
N3 Zn N2 C12 21.1(5) . . . . ?
O1 Zn N2 C12 128.5(5) 2_656 . . . ?
N1 Zn N2 C12 -105.7(5) . . . . ?
O1 Zn N2 C12 -173.6(4) . . . . ?
Zn Zn N2 C12 144.5(4) 2_656 . . . ?
Zn O1 C1 C7 117.5(6) 2_656 . . . ?
Zn O1 C1 C7 -7.7(9) . . . . ?
Zn O1 C1 C2 -60.5(7) 2_656 . . . ?
Zn O1 C1 C2 174.4(4) . . . . ?
O1 C1 C2 C3 179.7(6) . . . . ?
C7 C1 C2 C3 1.6(10) . . . . ?
O1 C1 C2 C9 -6.9(10) . . . 2_656 ?
C7 C1 C2 C9 175.0(6) . . . 2_656 ?
C1 C2 C3 C4 -2.7(11) . . . . ?
C9 C2 C3 C4 -175.9(7) 2_656 . . . ?
C2 C3 C4 C6 2.1(13) . . . . ?
C2 C3 C4 C5 179.7(7) . . . . ?
C3 C4 C6 C7 -0.5(12) . . . . ?
C5 C4 C6 C7 -178.1(7) . . . . ?
O1 C1 C7 C6 -178.1(6) . . . . ?
C2 C1 C7 C6 -0.1(10) . . . . ?
O1 C1 C7 C8 1.0(11) . . . . ?
C2 C1 C7 C8 179.0(6) . . . . ?
C4 C6 C7 C1 -0.5(12) . . . . ?
C4 C6 C7 C8 -179.6(7) . . . . ?
C10 N1 C8 C7 -178.3(7) . . . . ?
Zn N1 C8 C7 -7.3(11) . . . . ?
C1 C7 C8 N1 7.0(12) . . . . ?
C6 C7 C8 N1 -173.9(7) . . . . ?
C13 O2 C9 N2 -32.6(7) . . . . ?
C13 O2 C9 C2 92.1(8) . . . 2_656 ?
C11 N2 C9 O2 -78.5(6) . . . . ?
C12 N2 C9 O2 36.9(7) . . . . ?
Zn N2 C9 O2 164.7(4) . . . . ?
C11 N2 C9 C2 157.4(6) . . . 2_656 ?
C12 N2 C9 C2 -87.2(7) . . . 2_656 ?
Zn N2 C9 C2 40.6(7) . . . 2_656 ?
C8 N1 C10 C11 131.7(7) . . . . ?
Zn N1 C10 C11 -40.8(7) . . . . ?
C9 N2 C11 C10 -164.0(6) . . . . ?
C12 N2 C11 C10 85.4(7) . . . . ?
Zn N2 C11 C10 -40.1(6) . . . . ?
N1 C10 C11 N2 55.3(7) . . . . ?
C9 N2 C12 C13 -28.8(8) . . . . ?
C11 N2 C12 C13 87.9(8) . . . . ?
Zn N2 C12 C13 -155.3(5) . . . . ?
C9 O2 C13 C14 146.4(8) . . . . ?
C9 O2 C13 C12 13.0(9) . . . . ?
N2 C12 C13 C14 -118.3(10) . . . . ?
N2 C12 C13 O2 10.3(9) . . . . ?
O1 Zn N3 C15 98(8) 2_656 . . . ?
N1 Zn N3 C15 -83(8) . . . . ?
O1 Zn N3 C15 13(8) . . . . ?
N2 Zn N3 C15 -173(8) . . . . ?
Zn Zn N3 C15 54(8) 2_656 . . . ?
Zn N3 C15 S1 111(14) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139127068
