#------------------------------------------------------------------------------
#$Date: 2021-05-18 11:05:11 +0300 (Tue, 18 May 2021) $
#$Revision: 265297 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/26/1562636.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_1562636
loop_
_publ_author_name
'Chen, Zhi-Hao'
'Zhao, Yue'
'Chen, Shui-Sheng'
'Wang, Peng'
'Sun, Wei-Yin'
_publ_section_title
;
 Synthesis and characterization of d10 metal complexes with mixed
 1,3-di(1H-imidazol-4-yl)benzene and multicarboxylate ligands
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              215
_journal_page_last               226
_journal_paper_doi               10.1016/j.jssc.2013.03.042
_journal_volume                  202
_journal_year                    2013
_chemical_formula_sum            'C21 H16 N4 O7 Zn'
_chemical_formula_weight         501.75
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4321(14)
_cell_length_b                   15.064(3)
_cell_length_c                   15.064(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1913.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9037
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_T_max  0.8040
_exptl_absorpt_correction_T_min  0.7659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         2958
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0306
_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)+(0.0603P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                2844
_reflns_number_total             2958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-202-215.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'Pna2(1) '
_cod_database_code               1562636
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, 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
Zn1 Zn 0.68760(3) 0.070147(17) 0.24765(3) 0.02863(12) Uani 1 1 d . . .
C1 C 0.1392(3) 0.28910(19) 0.6020(2) 0.0315(6) Uani 1 1 d . . .
C2 C 0.2398(4) 0.2798(2) 0.5311(2) 0.0338(7) Uani 1 1 d . . .
H2 H 0.2819 0.3304 0.5048 0.041 Uiso 1 1 calc R . .
C3 C 0.2805(3) 0.19745(18) 0.4974(2) 0.0295(6) Uani 1 1 d . . .
C4 C 0.2156(4) 0.1227(2) 0.5364(2) 0.0371(7) Uani 1 1 d . . .
H4 H 0.2384 0.0667 0.5138 0.045 Uiso 1 1 calc R . .
C5 C 0.1180(4) 0.1312(2) 0.6084(2) 0.0421(8) Uani 1 1 d . . .
H5 H 0.0767 0.0805 0.6350 0.051 Uiso 1 1 calc R . .
C6 C 0.0792(4) 0.2140(2) 0.6426(2) 0.0389(7) Uani 1 1 d . . .
H6 H 0.0138 0.2188 0.6921 0.047 Uiso 1 1 calc R . .
C7 C 0.0892(4) 0.5226(2) 0.6319(2) 0.0432(8) Uani 1 1 d . . .
H7 H 0.1139 0.5814 0.6192 0.052 Uiso 1 1 calc R . .
C8 C -0.0159(4) 0.4069(2) 0.6872(2) 0.0377(7) Uani 1 1 d . . .
H8 H -0.0805 0.3707 0.7218 0.045 Uiso 1 1 calc R . .
C9 C 0.0945(3) 0.37739(19) 0.6310(2) 0.0315(6) Uani 1 1 d . . .
C10 C 0.5523(3) 0.23940(17) 0.3203(2) 0.0303(6) Uani 1 1 d . . .
H10 H 0.6083 0.2770 0.2826 0.036 Uiso 1 1 calc R . .
C11 C 0.4659(3) 0.12294(19) 0.3858(2) 0.0331(6) Uani 1 1 d . . .
H11 H 0.4513 0.0637 0.4011 0.040 Uiso 1 1 calc R . .
C12 C 0.3902(3) 0.19267(17) 0.4242(2) 0.0290(6) Uani 1 1 d . . .
C13 C 1.1206(4) 0.10397(18) -0.0619(2) 0.0291(6) Uani 1 1 d . . .
C14 C 1.0290(3) 0.10108(18) 0.0139(2) 0.0319(6) Uani 1 1 d . . .
H14 H 0.9998 0.0465 0.0376 0.038 Uiso 1 1 calc R . .
C15 C 0.9804(4) 0.17771(19) 0.0547(2) 0.0341(6) Uani 1 1 d . . .
C16 C 1.0239(4) 0.25834(18) 0.0188(2) 0.0369(7) Uani 1 1 d . . .
H16 H 0.9899 0.3107 0.0454 0.044 Uiso 1 1 calc R . .
C17 C 1.1173(4) 0.26193(19) -0.0558(2) 0.0349(7) Uani 1 1 d . . .
C18 C 1.1649(4) 0.1846(2) -0.0970(2) 0.0334(7) Uani 1 1 d . . .
H18 H 1.2265 0.1869 -0.1482 0.040 Uiso 1 1 calc R . .
C19 C 1.1647(3) 0.0200(2) -0.1088(2) 0.0288(6) Uani 1 1 d . . .
C20 C 0.8754(4) 0.1750(2) 0.1349(2) 0.0365(7) Uani 1 1 d . . .
C21 C 1.1647(4) 0.3504(2) -0.0908(3) 0.0438(8) Uani 1 1 d . . .
N1 N 0.1624(4) 0.45261(19) 0.5959(2) 0.0428(7) Uani 1 1 d . . .
H1 H 0.2381 0.4543 0.5578 0.051 Uiso 1 1 calc R . .
N2 N -0.0207(3) 0.49804(16) 0.68697(17) 0.0338(5) Uani 1 1 d . . .
N3 N 0.4484(3) 0.26563(15) 0.37959(18) 0.0309(5) Uani 1 1 d . . .
H3 H 0.4209 0.3198 0.3891 0.037 Uiso 1 1 calc R . .
N4 N 0.5663(3) 0.15237(14) 0.32157(17) 0.0297(5) Uani 1 1 d . . .
O1 O 1.2240(3) 0.02774(13) -0.18366(17) 0.0463(6) Uani 1 1 d . . .
O2 O 1.1390(4) -0.05125(14) -0.07115(18) 0.0472(6) Uani 1 1 d . . .
O3 O 0.8124(3) 0.2419(2) 0.16211(19) 0.0542(7) Uani 1 1 d . . .
O4 O 0.8615(3) 0.09777(17) 0.17058(18) 0.0498(6) Uani 1 1 d . . .
O5 O 1.2592(3) 0.34565(16) -0.15887(19) 0.0534(6) Uani 1 1 d . . .
H5A H 1.2968 0.3949 -0.1688 0.080 Uiso 1 1 d R . .
O6 O 1.1201(5) 0.41781(17) -0.0585(3) 0.0747(10) Uani 1 1 d . . .
O1W O 0.3554(4) 0.5113(2) 0.7821(3) 0.0783(10) 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
O4 Zn1 O1 101.14(12) . 2_755
O4 Zn1 N4 127.45(10) . .
O1 Zn1 N4 112.15(11) 2_755 .
O4 Zn1 N2 112.31(11) . 3_544
O1 Zn1 N2 95.79(10) 2_755 3_544
N4 Zn1 N2 103.68(10) . 3_544
C2 C1 C6 119.2(3) . .
C2 C1 C9 119.3(3) . .
C6 C1 C9 121.5(3) . .
C1 C2 C3 122.0(3) . .
C1 C2 H2 119.0 . .
C3 C2 H2 119.0 . .
C4 C3 C2 118.4(3) . .
C4 C3 C12 122.6(3) . .
C2 C3 C12 119.0(3) . .
C5 C4 C3 119.9(3) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 121.4(3) . .
C4 C5 H5 119.3 . .
C6 C5 H5 119.3 . .
C1 C6 C5 119.0(3) . .
C1 C6 H6 120.5 . .
C5 C6 H6 120.5 . .
N2 C7 N1 111.4(3) . .
N2 C7 H7 124.3 . .
N1 C7 H7 124.3 . .
C9 C8 N2 110.6(3) . .
C9 C8 H8 124.7 . .
N2 C8 H8 124.7 . .
C8 C9 N1 105.0(3) . .
C8 C9 C1 132.6(3) . .
N1 C9 C1 122.2(3) . .
N3 C10 N4 110.4(3) . .
N3 C10 H10 124.8 . .
N4 C10 H10 124.8 . .
N4 C11 C12 110.1(2) . .
N4 C11 H11 124.9 . .
C12 C11 H11 124.9 . .
C11 C12 N3 103.9(3) . .
C11 C12 C3 131.8(3) . .
N3 C12 C3 124.2(2) . .
C18 C13 C14 119.9(3) . .
C18 C13 C19 119.8(3) . .
C14 C13 C19 120.2(3) . .
C15 C14 C13 120.8(3) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C14 C15 C16 119.2(3) . .
C14 C15 C20 121.0(3) . .
C16 C15 C20 119.8(3) . .
C17 C16 C15 120.5(3) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C16 C17 C18 120.1(3) . .
C16 C17 C21 118.6(3) . .
C18 C17 C21 121.3(3) . .
C13 C18 C17 119.6(3) . .
C13 C18 H18 120.2 . .
C17 C18 H18 120.2 . .
O2 C19 O1 124.8(3) . .
O2 C19 C13 118.4(3) . .
O1 C19 C13 116.8(3) . .
O3 C20 O4 124.8(3) . .
O3 C20 C15 120.6(3) . .
O4 C20 C15 114.5(3) . .
O6 C21 O5 124.3(4) . .
O6 C21 C17 122.5(4) . .
O5 C21 C17 113.2(3) . .
C7 N1 C9 107.6(3) . .
C7 N1 H1 126.2 . .
C9 N1 H1 126.2 . .
C7 N2 C8 105.4(3) . .
C7 N2 Zn1 129.8(2) . 3
C8 N2 Zn1 124.3(2) . 3
C10 N3 C12 109.3(2) . .
C10 N3 H3 125.4 . .
C12 N3 H3 125.4 . .
C10 N4 C11 106.2(2) . .
C10 N4 Zn1 132.0(2) . .
C11 N4 Zn1 121.63(18) . .
C19 O1 Zn1 124.50(19) . 2_754
C20 O4 Zn1 121.3(2) . .
C21 O5 H5A 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.916(2) .
Zn1 O1 1.950(2) 2_755
Zn1 N4 1.955(2) .
Zn1 N2 1.999(2) 3_544
C1 C2 1.372(5) .
C1 C6 1.382(4) .
C1 C9 1.449(4) .
C2 C3 1.384(4) .
C2 H2 0.9300 .
C3 C4 1.383(5) .
C3 C12 1.440(4) .
C4 C5 1.368(5) .
C4 H4 0.9300 .
C5 C6 1.388(5) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 N2 1.297(4) .
C7 N1 1.336(4) .
C7 H7 0.9300 .
C8 C9 1.335(5) .
C8 N2 1.374(4) .
C8 H8 0.9300 .
C9 N1 1.375(4) .
C10 N3 1.313(4) .
C10 N4 1.317(4) .
C10 H10 0.9300 .
C11 N4 1.359(4) .
C11 C12 1.359(4) .
C11 H11 0.9300 .
C12 N3 1.379(4) .
C13 C18 1.376(4) .
C13 C14 1.379(4) .
C13 C19 1.496(4) .
C14 C15 1.370(4) .
C14 H14 0.9300 .
C15 C16 1.379(4) .
C15 C20 1.499(4) .
C16 C17 1.374(5) .
C16 H16 0.9300 .
C17 C18 1.380(4) .
C17 C21 1.487(5) .
C18 H18 0.9300 .
C19 O2 1.233(4) .
C19 O1 1.239(4) .
C20 O3 1.211(4) .
C20 O4 1.286(4) .
C21 O6 1.187(5) .
C21 O5 1.301(5) .
N1 H1 0.8600 .
N2 Zn1 1.999(2) 3
N3 H3 0.8600 .
O1 Zn1 1.950(2) 2_754
O5 H5A 0.8200 .
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
C6 C1 C2 C3 1.5(5) . . . .
C9 C1 C2 C3 -176.6(3) . . . .
C1 C2 C3 C4 0.7(5) . . . .
C1 C2 C3 C12 -178.3(3) . . . .
C2 C3 C4 C5 -2.1(5) . . . .
C12 C3 C4 C5 176.9(3) . . . .
C3 C4 C5 C6 1.3(5) . . . .
C2 C1 C6 C5 -2.2(5) . . . .
C9 C1 C6 C5 175.8(3) . . . .
C4 C5 C6 C1 0.9(5) . . . .
N2 C8 C9 N1 1.1(4) . . . .
N2 C8 C9 C1 -175.0(3) . . . .
C2 C1 C9 C8 168.4(3) . . . .
C6 C1 C9 C8 -9.6(5) . . . .
C2 C1 C9 N1 -7.1(5) . . . .
C6 C1 C9 N1 174.9(3) . . . .
N4 C11 C12 N3 0.6(3) . . . .
N4 C11 C12 C3 -176.2(3) . . . .
C4 C3 C12 C11 -8.7(5) . . . .
C2 C3 C12 C11 170.4(3) . . . .
C4 C3 C12 N3 175.2(3) . . . .
C2 C3 C12 N3 -5.8(4) . . . .
C18 C13 C14 C15 0.4(5) . . . .
C19 C13 C14 C15 -176.3(3) . . . .
C13 C14 C15 C16 0.2(5) . . . .
C13 C14 C15 C20 177.5(3) . . . .
C14 C15 C16 C17 -1.2(5) . . . .
C20 C15 C16 C17 -178.6(3) . . . .
C15 C16 C17 C18 1.7(5) . . . .
C15 C16 C17 C21 -178.4(3) . . . .
C14 C13 C18 C17 0.1(5) . . . .
C19 C13 C18 C17 176.8(3) . . . .
C16 C17 C18 C13 -1.2(5) . . . .
C21 C17 C18 C13 179.0(3) . . . .
C18 C13 C19 O2 172.2(3) . . . .
C14 C13 C19 O2 -11.1(4) . . . .
C18 C13 C19 O1 -8.3(4) . . . .
C14 C13 C19 O1 168.4(3) . . . .
C14 C15 C20 O3 -168.1(3) . . . .
C16 C15 C20 O3 9.2(5) . . . .
C14 C15 C20 O4 12.6(4) . . . .
C16 C15 C20 O4 -170.1(3) . . . .
C16 C17 C21 O6 -2.9(6) . . . .
C18 C17 C21 O6 177.0(4) . . . .
C16 C17 C21 O5 176.8(3) . . . .
C18 C17 C21 O5 -3.4(5) . . . .
N2 C7 N1 C9 -0.3(4) . . . .
C8 C9 N1 C7 -0.5(4) . . . .
C1 C9 N1 C7 176.1(3) . . . .
N1 C7 N2 C8 1.0(4) . . . .
N1 C7 N2 Zn1 -170.7(2) . . . 3
C9 C8 N2 C7 -1.3(4) . . . .
C9 C8 N2 Zn1 170.9(2) . . . 3
N4 C10 N3 C12 0.8(3) . . . .
C11 C12 N3 C10 -0.8(3) . . . .
C3 C12 N3 C10 176.3(3) . . . .
N3 C10 N4 C11 -0.4(3) . . . .
N3 C10 N4 Zn1 175.8(2) . . . .
C12 C11 N4 C10 -0.1(3) . . . .
C12 C11 N4 Zn1 -176.80(19) . . . .
O4 Zn1 N4 C10 17.0(3) . . . .
O1 Zn1 N4 C10 142.1(3) 2_755 . . .
N2 Zn1 N4 C10 -115.7(3) 3_544 . . .
O4 Zn1 N4 C11 -167.3(2) . . . .
O1 Zn1 N4 C11 -42.2(3) 2_755 . . .
N2 Zn1 N4 C11 60.0(2) 3_544 . . .
O2 C19 O1 Zn1 -7.6(5) . . . 2_754
C13 C19 O1 Zn1 172.9(2) . . . 2_754
O3 C20 O4 Zn1 20.6(5) . . . .
C15 C20 O4 Zn1 -160.1(2) . . . .
O1 Zn1 O4 C20 -156.7(3) 2_755 . . .
N4 Zn1 O4 C20 -27.3(3) . . . .
N2 Zn1 O4 C20 102.2(3) 3_544 . . .
