#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:46:15 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179595 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/59/4505927.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_4505927
loop_
_publ_author_name
'Huang, Fu-Ping'
'Zhang, Qian'
'Yu, Qing'
'Bian, He-Dong'
'Liang, Hong'
'Yan, Shi-Ping'
'Liao, Dai-Zheng'
'Cheng, Peng'
_publ_section_title
;
 Coordination Assemblies of CoII/NiII/ ZnII/CdIIwith Succinic Acid and
 Bent Connectors: Structural Diversity and Spin-Canted Antiferromagnetism
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1890
_journal_paper_doi               10.1021/cg201577w
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C16 H13 N5 O4 Zn'
_chemical_formula_sum            'C16 H13 N5 O4 Zn'
_chemical_formula_weight         404.70
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-01-11
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.63(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.520(3)
_cell_length_b                   7.1660(14)
_cell_length_c                   15.901(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1639.9(6)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4986
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.83
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.532
_exptl_absorpt_correction_T_max  0.8873
_exptl_absorpt_correction_T_min  0.7195
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0472P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                3947
_reflns_number_total             4990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201577w_si_007.cif
_cod_data_source_block           aa
_cod_database_code               4505927
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 '-x, -y, -z'
4 'x, -y, 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 0.19383(2) 1.08006(4) 0.18560(2) 0.02636(10) Uani 1 1 d .
O1 O 0.16071(13) 0.5944(3) 0.04825(12) 0.0406(5) Uani 1 1 d .
O2 O 0.14580(13) 0.3700(3) 0.22322(12) 0.0376(5) Uani 1 1 d .
O3 O 0.07473(13) 0.1908(3) 0.12420(12) 0.0389(5) Uani 1 1 d .
O4 O 0.20304(13) 0.8440(2) 0.12362(11) 0.0327(5) Uani 1 1 d .
N1 N 0.20194(15) 0.9805(3) 0.30564(13) 0.0287(5) Uani 1 1 d .
N2 N 0.39370(15) 0.5535(3) 0.37761(14) 0.0333(6) Uani 1 1 d .
N3 N 0.30577(16) 0.4216(3) 0.46123(14) 0.0359(6) Uani 1 1 d .
N4 N 0.37594(17) 0.3010(3) 0.45887(15) 0.0404(7) Uani 1 1 d .
N5 N 0.68119(15) 0.1762(3) 0.34246(13) 0.0286(5) Uani 1 1 d .
C1 C 0.14765(18) 0.7096(4) 0.10353(16) 0.0253(6) Uani 1 1 d .
C2 C 0.06350(18) 0.6891(4) 0.14788(17) 0.0277(7) Uani 1 1 d .
H2A H 0.0192 0.7856 0.1277 0.033 Uiso 1 1 calc R
H2B H 0.0815 0.7087 0.2082 0.033 Uiso 1 1 calc R
C3 C 0.01626(17) 0.5006(4) 0.13487(16) 0.0272(6) Uani 1 1 d .
H3A H -0.0359 0.4953 0.1671 0.033 Uiso 1 1 calc R
H3B H -0.0075 0.4847 0.0753 0.033 Uiso 1 1 calc R
C4 C 0.08301(18) 0.3457(4) 0.16279(18) 0.0277(6) Uani 1 1 d .
H3 H 0.2586 0.4175 0.4907 0.033 Uiso 1 1 d R
C5 C 0.14829(17) 1.0404(3) 0.36210(17) 0.0292(6) Uani 1 1 d .
H5 H 0.1139 1.1492 0.3507 0.035 Uiso 1 1 calc R
C6 C 0.14228(19) 0.9467(4) 0.43623(17) 0.0300(7) Uani 1 1 d .
H6 H 0.1030 0.9897 0.4737 0.036 Uiso 1 1 calc R
C7 C 0.19433(18) 0.7899(4) 0.45470(15) 0.0284(6) Uani 1 1 d .
H7 H 0.1899 0.7237 0.5043 0.034 Uiso 1 1 calc R
C8 C 0.25404(17) 0.7299(4) 0.39887(16) 0.0261(6) Uani 1 1 d .
C9 C 0.25517(18) 0.8305(4) 0.32529(16) 0.0303(7) Uani 1 1 d .
H9 H 0.2949 0.7922 0.2874 0.036 Uiso 1 1 calc R
C10 C 0.31661(18) 0.5710(4) 0.41314(16) 0.0287(6) Uani 1 1 d .
C11 C 0.42723(19) 0.3868(4) 0.40742(17) 0.0329(7) Uani 1 1 d .
C12 C 0.51406(18) 0.3116(4) 0.38505(17) 0.0311(7) Uani 1 1 d .
C13 C 0.5726(2) 0.4212(4) 0.3455(2) 0.0389(8) Uani 1 1 d .
H13 H 0.5566 0.5446 0.3327 0.047 Uiso 1 1 calc R
C14 C 0.65463(19) 0.3509(4) 0.32462(18) 0.0352(7) Uani 1 1 d .
H14 H 0.6927 0.4279 0.2972 0.042 Uiso 1 1 calc R
C15 C 0.6245(2) 0.0678(4) 0.38048(19) 0.0417(8) Uani 1 1 d .
H15 H 0.6422 -0.0549 0.3931 0.050 Uiso 1 1 calc R
C16 C 0.5417(2) 0.1297(4) 0.4016(2) 0.0447(9) Uani 1 1 d .
H16 H 0.5037 0.0489 0.4273 0.054 Uiso 1 1 calc R
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
O2 Zn1 C4 29.85(8) 1_565 1_565
O3 Zn1 O2 60.20(7) 1_565 1_565
O3 Zn1 N5 119.15(8) 1_565 2_665
O3 Zn1 C4 30.46(8) 1_565 1_565
O4 Zn1 O2 161.79(7) . 1_565
O4 Zn1 O3 101.83(8) . 1_565
O4 Zn1 N1 99.77(8) . .
O4 Zn1 N5 93.39(8) . 2_665
O4 Zn1 C4 132.01(9) . 1_565
N1 Zn1 O2 93.13(8) . 1_565
N1 Zn1 O3 121.97(8) . 1_565
N1 Zn1 N5 112.45(9) . 2_665
N1 Zn1 C4 111.23(9) . 1_565
N5 Zn1 O2 93.49(8) 2_665 1_565
N5 Zn1 C4 106.61(9) 2_665 1_565
C4 O2 Zn1 83.63(16) . 1_545
C4 O3 Zn1 95.14(17) . 1_545
C1 O4 Zn1 134.02(17) . .
C5 N1 Zn1 123.65(18) . .
C5 N1 C9 118.2(2) . .
C9 N1 Zn1 117.56(17) . .
C10 N2 C11 102.6(2) . .
N4 N3 H3 129.9 . .
C10 N3 N4 110.6(2) . .
C10 N3 H3 119.4 . .
C11 N4 N3 102.1(2) . .
C14 N5 Zn1 120.77(18) . 2_645
C14 N5 C15 117.8(2) . .
C15 N5 Zn1 121.42(19) . 2_645
O1 C1 O4 122.2(2) . .
O1 C1 C2 118.7(2) . .
O4 C1 C2 119.1(2) . .
C1 C2 H2A 108.8 . .
C1 C2 H2B 108.8 . .
C1 C2 C3 114.0(2) . .
H2A C2 H2B 107.7 . .
C3 C2 H2A 108.8 . .
C3 C2 H2B 108.8 . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 108.1 . .
C4 C3 C2 110.8(2) . .
C4 C3 H3A 109.5 . .
C4 C3 H3B 109.5 . .
O2 C4 Zn1 66.52(15) . 1_545
O2 C4 O3 120.6(3) . .
O2 C4 C3 120.1(2) . .
O3 C4 Zn1 54.40(14) . 1_545
O3 C4 C3 119.3(3) . .
C3 C4 Zn1 171.27(19) . 1_545
N1 C5 H5 119.0 . .
N1 C5 C6 122.1(2) . .
C6 C5 H5 119.0 . .
C5 C6 H6 120.3 . .
C7 C6 C5 119.5(2) . .
C7 C6 H6 120.3 . .
C6 C7 H7 120.3 . .
C6 C7 C8 119.5(2) . .
C8 C7 H7 120.3 . .
C7 C8 C10 124.9(2) . .
C9 C8 C7 117.4(2) . .
C9 C8 C10 117.7(2) . .
N1 C9 C8 123.2(2) . .
N1 C9 H9 118.4 . .
C8 C9 H9 118.4 . .
N2 C10 N3 109.8(2) . .
N2 C10 C8 123.5(2) . .
N3 C10 C8 126.7(2) . .
N2 C11 C12 121.6(2) . .
N4 C11 N2 114.8(2) . .
N4 C11 C12 123.6(2) . .
C13 C12 C11 120.6(3) . .
C13 C12 C16 116.6(2) . .
C16 C12 C11 122.8(3) . .
C12 C13 H13 119.6 . .
C12 C13 C14 120.8(3) . .
C14 C13 H13 119.6 . .
N5 C14 C13 122.0(3) . .
N5 C14 H14 119.0 . .
C13 C14 H14 119.0 . .
N5 C15 H15 118.7 . .
N5 C15 C16 122.6(3) . .
C16 C15 H15 118.7 . .
C12 C16 H16 119.9 . .
C15 C16 C12 120.2(3) . .
C15 C16 H16 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.296(2) 1_565
Zn1 O3 2.031(2) 1_565
Zn1 O4 1.9709(18) .
Zn1 N1 2.026(2) .
Zn1 N5 2.045(2) 2_665
Zn1 C4 2.488(3) 1_565
O1 C1 1.239(3) .
O2 Zn1 2.296(2) 1_545
O2 C4 1.246(3) .
O3 Zn1 2.031(2) 1_545
O3 C4 1.266(3) .
O4 C1 1.269(3) .
N1 C5 1.335(3) .
N1 C9 1.337(3) .
N2 C10 1.325(3) .
N2 C11 1.352(3) .
N3 N4 1.341(3) .
N3 H3 0.8801 .
N3 C10 1.337(3) .
N4 C11 1.328(3) .
N5 Zn1 2.045(2) 2_645
N5 C14 1.329(3) .
N5 C15 1.333(3) .
C1 C2 1.497(3) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C2 C3 1.516(3) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 C4 1.502(4) .
C4 Zn1 2.488(3) 1_545
C5 H5 0.9300 .
C5 C6 1.369(4) .
C6 H6 0.9300 .
C6 C7 1.364(3) .
C7 H7 0.9300 .
C7 C8 1.389(3) .
C8 C9 1.376(3) .
C8 C10 1.456(3) .
C9 H9 0.9300 .
C11 C12 1.458(3) .
C12 C13 1.370(4) .
C12 C16 1.379(4) .
C13 H13 0.9300 .
C13 C14 1.374(4) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C15 C16 1.366(4) .
C16 H16 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
Zn1 O2 C4 O3 6.2(2) 1_545 .
Zn1 O2 C4 C3 -173.7(2) 1_545 .
Zn1 O3 C4 O2 -7.1(3) 1_545 .
Zn1 O3 C4 C3 172.88(19) 1_545 .
Zn1 O4 C1 O1 163.43(18) . .
Zn1 O4 C1 C2 -16.5(4) . .
Zn1 N1 C5 C6 166.8(2) . .
Zn1 N1 C9 C8 -168.2(2) . .
Zn1 N5 C14 C13 -177.6(2) 2_645 .
Zn1 N5 C15 C16 178.5(2) 2_645 .
O1 C1 C2 C3 14.4(3) . .
O2 Zn1 O4 C1 -60.2(4) 1_565 .
O2 Zn1 N1 C5 29.9(2) 1_565 .
O2 Zn1 N1 C9 -159.3(2) 1_565 .
O3 Zn1 O4 C1 -51.6(3) 1_565 .
O3 Zn1 N1 C5 -26.6(2) 1_565 .
O3 Zn1 N1 C9 144.29(19) 1_565 .
O4 Zn1 N1 C5 -137.2(2) . .
O4 Zn1 N1 C9 33.6(2) . .
O4 C1 C2 C3 -165.6(2) . .
N1 Zn1 O4 C1 74.3(2) . .
N1 C5 C6 C7 1.8(4) . .
N2 C11 C12 C13 11.6(4) . .
N2 C11 C12 C16 -168.1(3) . .
N3 N4 C11 N2 0.1(3) . .
N3 N4 C11 C12 179.1(3) . .
N4 N3 C10 N2 0.1(3) . .
N4 N3 C10 C8 179.0(3) . .
N4 C11 C12 C13 -167.3(3) . .
N4 C11 C12 C16 13.0(5) . .
N5 Zn1 O4 C1 -172.3(2) 2_665 .
N5 Zn1 N1 C5 124.9(2) 2_665 .
N5 Zn1 N1 C9 -64.2(2) 2_665 .
N5 C15 C16 C12 -1.0(5) . .
C1 C2 C3 C4 56.8(3) . .
C2 C3 C4 Zn1 -105.5(12) . 1_545
C2 C3 C4 O2 32.8(3) . .
C2 C3 C4 O3 -147.2(2) . .
C4 Zn1 O4 C1 -56.3(3) 1_565 .
C4 Zn1 N1 C5 5.5(2) 1_565 .
C4 Zn1 N1 C9 176.34(19) 1_565 .
C5 N1 C9 C8 3.2(4) . .
C5 C6 C7 C8 1.3(4) . .
C6 C7 C8 C9 -2.1(4) . .
C6 C7 C8 C10 176.7(3) . .
C7 C8 C9 N1 -0.2(4) . .
C7 C8 C10 N2 -155.1(3) . .
C7 C8 C10 N3 26.2(5) . .
C9 N1 C5 C6 -4.0(4) . .
C9 C8 C10 N2 23.7(4) . .
C9 C8 C10 N3 -155.0(3) . .
C10 N2 C11 N4 -0.1(3) . .
C10 N2 C11 C12 -179.0(3) . .
C10 N3 N4 C11 -0.1(3) . .
C10 C8 C9 N1 -179.1(3) . .
C11 N2 C10 N3 0.0(3) . .
C11 N2 C10 C8 -179.0(3) . .
C11 C12 C13 C14 179.8(3) . .
C11 C12 C16 C15 -178.9(3) . .
C12 C13 C14 N5 -0.8(5) . .
C13 C12 C16 C15 1.4(5) . .
C14 N5 C15 C16 -0.3(5) . .
C15 N5 C14 C13 1.2(4) . .
C16 C12 C13 C14 -0.5(5) . .
