#------------------------------------------------------------------------------
#$Date: 2021-05-18 11:05:11 +0300 (Tue, 18 May 2021) $
#$Revision: 265297 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/26/1562637.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_1562637
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 H14 N4 O7 Zn2'
_chemical_formula_weight         565.10
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                90.5100(10)
_cell_angle_beta                 108.4710(10)
_cell_angle_gamma                106.379(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8679(8)
_cell_length_b                   10.2786(7)
_cell_length_c                   10.6037(8)
_cell_measurement_temperature    293(2)
_cell_volume                     972.99(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0678
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4967
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    2.523
_exptl_absorpt_correction_T_max  0.7865
_exptl_absorpt_correction_T_min  0.7516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0328
_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)+(0.0651P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                3115
_reflns_number_total             3417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-202-215.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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      P-1
_cod_database_code               1562637
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
Zn2 Zn 0.60273(3) 0.71295(3) 0.52084(3) 0.01997(12) Uani 1 1 d . . .
Zn1 Zn 0.47306(3) 0.56965(3) 0.19938(3) 0.02039(12) Uani 1 1 d . . .
C1 C -0.2470(3) 0.0204(3) -0.0183(3) 0.0235(6) Uani 1 1 d . . .
C2 C -0.1118(3) 0.1227(3) 0.0124(3) 0.0241(6) Uani 1 1 d . . .
H2 H -0.0346 0.1251 0.0912 0.029 Uiso 1 1 calc R . .
C3 C -0.0904(3) 0.2224(3) -0.0742(3) 0.0221(5) Uani 1 1 d . . .
C4 C -0.2070(3) 0.2177(3) -0.1924(3) 0.0255(6) Uani 1 1 d . . .
H4 H -0.1935 0.2831 -0.2509 0.031 Uiso 1 1 calc R . .
C5 C -0.3421(3) 0.1165(3) -0.2227(3) 0.0307(6) Uani 1 1 d . . .
H5 H -0.4195 0.1146 -0.3011 0.037 Uiso 1 1 calc R . .
C6 C -0.3627(3) 0.0185(3) -0.1373(3) 0.0307(6) Uani 1 1 d . . .
H6 H -0.4540 -0.0496 -0.1587 0.037 Uiso 1 1 calc R . .
C9 C 0.0490(3) 0.3341(3) -0.0384(2) 0.0205(5) Uani 1 1 d . . .
C8 C 0.1821(3) 0.3559(3) 0.0628(3) 0.0236(6) Uani 1 1 d . . .
H8 H 0.2047 0.2953 0.1249 0.028 Uiso 1 1 calc R . .
C7 C 0.2036(3) 0.5349(3) -0.0440(3) 0.0232(5) Uani 1 1 d . . .
H7 H 0.2410 0.6202 -0.0697 0.028 Uiso 1 1 calc R . .
C12 C -0.2776(3) -0.0875(3) 0.0680(3) 0.0232(6) Uani 1 1 d . . .
C11 C -0.4071(3) -0.1883(3) 0.0528(3) 0.0277(6) Uani 1 1 d . . .
H11 H -0.4969 -0.2002 -0.0165 0.033 Uiso 1 1 calc R . .
C10 C -0.2468(3) -0.2192(3) 0.2297(3) 0.0299(6) Uani 1 1 d . . .
H10 H -0.2012 -0.2552 0.3062 0.036 Uiso 1 1 calc R . .
C15 C 0.7061(3) 0.2986(3) 0.3680(2) 0.0195(5) Uani 1 1 d . . .
C14 C 0.6812(3) 0.1762(2) 0.4269(2) 0.0198(5) Uani 1 1 d . . .
H14 H 0.5859 0.1305 0.4283 0.024 Uiso 1 1 calc R . .
C13 C 0.7993(3) 0.1238(3) 0.4831(2) 0.0205(5) Uani 1 1 d . . .
C18 C 0.9402(3) 0.1902(2) 0.4762(2) 0.0203(5) Uani 1 1 d . . .
H18 H 1.0186 0.1536 0.5121 0.024 Uiso 1 1 calc R . .
C17 C 0.9656(3) 0.3113(2) 0.4160(2) 0.0187(5) Uani 1 1 d . . .
C16 C 0.8477(3) 0.3642(3) 0.3636(2) 0.0203(5) Uani 1 1 d . . .
H16 H 0.8638 0.4455 0.3247 0.024 Uiso 1 1 calc R . .
C20 C 0.5817(3) 0.3572(3) 0.3048(2) 0.0199(5) Uani 1 1 d . . .
C19 C 0.7775(3) -0.0080(3) 0.5474(3) 0.0206(5) Uani 1 1 d . . .
C21 C 1.1181(3) 0.3794(3) 0.4062(2) 0.0198(5) Uani 1 1 d . . .
N1 N -0.1764(3) -0.1082(2) 0.1831(2) 0.0272(5) Uani 1 1 d . . .
H1 H -0.0847 -0.0591 0.2189 0.033 Uiso 1 1 calc R . .
N2 N -0.3858(3) -0.2700(2) 0.1552(2) 0.0264(5) Uani 1 1 d . . .
N3 N 0.0670(2) 0.4491(2) -0.1060(2) 0.0228(5) Uani 1 1 d . . .
H3 H 0.0014 0.4628 -0.1760 0.027 Uiso 1 1 calc R . .
N4 N 0.2785(2) 0.4823(2) 0.0589(2) 0.0228(5) Uani 1 1 d . . .
O4 O 0.6078(2) 0.45204(19) 0.23300(19) 0.0274(4) Uani 1 1 d . . .
O3 O 0.4551(2) 0.31129(19) 0.31948(18) 0.0248(4) Uani 1 1 d . . .
O1 O 0.6475(2) -0.09413(19) 0.49489(19) 0.0280(4) Uani 1 1 d . . .
O2 O 0.8811(2) -0.0264(2) 0.64016(19) 0.0292(4) Uani 1 1 d . . .
O5 O 1.1338(2) 0.4690(2) 0.32984(19) 0.0301(5) Uani 1 1 d . . .
O6 O 1.2242(2) 0.34053(19) 0.48248(19) 0.0264(4) Uani 1 1 d . . .
O7 O 0.4456(2) 0.61323(19) 0.36418(18) 0.0263(4) Uani 1 1 d . . .
H7A H 0.3642 0.5733 0.3728 0.032 Uiso 1 1 d 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
O7 Zn2 O6 104.00(8) . 2_766
O7 Zn2 O3 112.12(8) . 2_666
O6 Zn2 O3 118.01(8) 2_766 2_666
O7 Zn2 O1 107.84(8) . 1_565
O6 Zn2 O1 106.23(8) 2_766 1_565
O3 Zn2 O1 108.10(8) 2_666 1_565
O7 Zn1 N4 110.93(8) . .
O7 Zn1 O4 108.73(8) . .
N4 Zn1 O4 112.19(9) . .
O7 Zn1 N2 110.47(9) . 1_665
N4 Zn1 N2 117.39(9) . 1_665
O4 Zn1 N2 96.06(9) . 1_665
C2 C1 C6 119.1(2) . .
C2 C1 C12 123.5(2) . .
C6 C1 C12 117.4(2) . .
C1 C2 C3 120.5(2) . .
C1 C2 H2 119.7 . .
C3 C2 H2 119.7 . .
C4 C3 C2 119.2(2) . .
C4 C3 C9 120.2(2) . .
C2 C3 C9 120.5(2) . .
C5 C4 C3 120.4(2) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C6 C5 C4 120.3(3) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C5 C6 C1 120.5(3) . .
C5 C6 H6 119.8 . .
C1 C6 H6 119.8 . .
C8 C9 N3 105.1(2) . .
C8 C9 C3 131.6(2) . .
N3 C9 C3 123.3(2) . .
C9 C8 N4 109.6(2) . .
C9 C8 H8 125.2 . .
N4 C8 H8 125.2 . .
N4 C7 N3 111.0(2) . .
N4 C7 H7 124.5 . .
N3 C7 H7 124.5 . .
C11 C12 N1 105.0(2) . .
C11 C12 C1 129.0(2) . .
N1 C12 C1 126.0(2) . .
C12 C11 N2 110.1(2) . .
C12 C11 H11 125.0 . .
N2 C11 H11 125.0 . .
N2 C10 N1 111.8(2) . .
N2 C10 H10 124.1 . .
N1 C10 H10 124.1 . .
C16 C15 C14 119.7(2) . .
C16 C15 C20 118.9(2) . .
C14 C15 C20 121.3(2) . .
C13 C14 C15 119.7(2) . .
C13 C14 H14 120.2 . .
C15 C14 H14 120.2 . .
C14 C13 C18 119.8(2) . .
C14 C13 C19 121.4(2) . .
C18 C13 C19 118.8(2) . .
C13 C18 C17 120.9(2) . .
C13 C18 H18 119.5 . .
C17 C18 H18 119.5 . .
C16 C17 C18 118.7(2) . .
C16 C17 C21 121.3(2) . .
C18 C17 C21 120.1(2) . .
C17 C16 C15 121.2(2) . .
C17 C16 H16 119.4 . .
C15 C16 H16 119.4 . .
O4 C20 O3 121.8(2) . .
O4 C20 C15 116.6(2) . .
O3 C20 C15 121.5(2) . .
O2 C19 O1 125.5(2) . .
O2 C19 C13 120.3(2) . .
O1 C19 C13 114.1(2) . .
O5 C21 O6 124.6(2) . .
O5 C21 C17 120.1(2) . .
O6 C21 C17 115.3(2) . .
C10 N1 C12 107.6(2) . .
C10 N1 H1 126.2 . .
C12 N1 H1 126.2 . .
C10 N2 C11 105.5(2) . .
C10 N2 Zn1 122.72(19) . 1_445
C11 N2 Zn1 131.72(19) . 1_445
C7 N3 C9 108.5(2) . .
C7 N3 H3 125.8 . .
C9 N3 H3 125.8 . .
C7 N4 C8 105.9(2) . .
C7 N4 Zn1 129.14(18) . .
C8 N4 Zn1 124.35(17) . .
C20 O4 Zn1 116.05(16) . .
C20 O3 Zn2 131.63(17) . 2_666
C19 O1 Zn2 123.27(16) . 1_545
C21 O6 Zn2 140.64(17) . 2_766
Zn2 O7 Zn1 124.63(10) . .
Zn2 O7 H7A 117.1 . .
Zn1 O7 H7A 117.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn2 O7 1.9120(19) .
Zn2 O6 1.9456(18) 2_766
Zn2 O3 1.9481(17) 2_666
Zn2 O1 1.9482(18) 1_565
Zn1 O7 1.9192(18) .
Zn1 N4 1.976(2) .
Zn1 O4 1.9928(18) .
Zn1 N2 2.002(2) 1_665
C1 C2 1.386(4) .
C1 C6 1.404(4) .
C1 C12 1.471(4) .
C2 C3 1.398(4) .
C2 H2 0.9300 .
C3 C4 1.397(4) .
C3 C9 1.458(4) .
C4 C5 1.379(4) .
C4 H4 0.9300 .
C5 C6 1.376(4) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C9 C8 1.365(4) .
C9 N3 1.385(3) .
C8 N4 1.387(3) .
C8 H8 0.9300 .
C7 N4 1.324(3) .
C7 N3 1.336(3) .
C7 H7 0.9300 .
C12 C11 1.361(4) .
C12 N1 1.372(3) .
C11 N2 1.378(3) .
C11 H11 0.9300 .
C10 N2 1.297(4) .
C10 N1 1.345(4) .
C10 H10 0.9300 .
C15 C16 1.386(4) .
C15 C14 1.404(3) .
C15 C20 1.491(3) .
C14 C13 1.387(4) .
C14 H14 0.9300 .
C13 C18 1.390(4) .
C13 C19 1.514(3) .
C18 C17 1.399(3) .
C18 H18 0.9300 .
C17 C16 1.383(4) .
C17 C21 1.507(3) .
C16 H16 0.9300 .
C20 O4 1.261(3) .
C20 O3 1.265(3) .
C19 O2 1.235(3) .
C19 O1 1.279(3) .
C21 O5 1.241(3) .
C21 O6 1.272(3) .
N1 H1 0.8600 .
N2 Zn1 2.002(2) 1_445
N3 H3 0.8600 .
O3 Zn2 1.9481(17) 2_666
O1 Zn2 1.9483(18) 1_545
O6 Zn2 1.9456(18) 2_766
O7 H7A 0.8267 .
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 -0.3(4) . . . .
C12 C1 C2 C3 -179.9(2) . . . .
C1 C2 C3 C4 -0.1(4) . . . .
C1 C2 C3 C9 176.6(2) . . . .
C2 C3 C4 C5 0.5(4) . . . .
C9 C3 C4 C5 -176.2(2) . . . .
C3 C4 C5 C6 -0.6(4) . . . .
C4 C5 C6 C1 0.3(5) . . . .
C2 C1 C6 C5 0.2(4) . . . .
C12 C1 C6 C5 179.9(3) . . . .
C4 C3 C9 C8 -173.3(3) . . . .
C2 C3 C9 C8 10.0(4) . . . .
C4 C3 C9 N3 9.3(4) . . . .
C2 C3 C9 N3 -167.3(2) . . . .
N3 C9 C8 N4 1.1(3) . . . .
C3 C9 C8 N4 -176.6(2) . . . .
C2 C1 C12 C11 176.0(3) . . . .
C6 C1 C12 C11 -3.6(4) . . . .
C2 C1 C12 N1 -5.0(4) . . . .
C6 C1 C12 N1 175.4(3) . . . .
N1 C12 C11 N2 -0.7(3) . . . .
C1 C12 C11 N2 178.5(3) . . . .
C16 C15 C14 C13 1.5(4) . . . .
C20 C15 C14 C13 179.1(2) . . . .
C15 C14 C13 C18 -2.3(4) . . . .
C15 C14 C13 C19 -179.9(2) . . . .
C14 C13 C18 C17 1.5(4) . . . .
C19 C13 C18 C17 179.1(2) . . . .
C13 C18 C17 C16 0.2(4) . . . .
C13 C18 C17 C21 -178.3(2) . . . .
C18 C17 C16 C15 -1.1(4) . . . .
C21 C17 C16 C15 177.4(2) . . . .
C14 C15 C16 C17 0.2(4) . . . .
C20 C15 C16 C17 -177.4(2) . . . .
C16 C15 C20 O4 10.6(4) . . . .
C14 C15 C20 O4 -167.0(2) . . . .
C16 C15 C20 O3 -171.4(2) . . . .
C14 C15 C20 O3 11.0(4) . . . .
C14 C13 C19 O2 -150.3(3) . . . .
C18 C13 C19 O2 32.1(4) . . . .
C14 C13 C19 O1 31.2(3) . . . .
C18 C13 C19 O1 -146.3(2) . . . .
C16 C17 C21 O5 -13.5(4) . . . .
C18 C17 C21 O5 165.0(2) . . . .
C16 C17 C21 O6 164.9(2) . . . .
C18 C17 C21 O6 -16.7(3) . . . .
N2 C10 N1 C12 -1.2(3) . . . .
C11 C12 N1 C10 1.1(3) . . . .
C1 C12 N1 C10 -178.1(3) . . . .
N1 C10 N2 C11 0.7(3) . . . .
N1 C10 N2 Zn1 -177.02(19) . . . 1_445
C12 C11 N2 C10 0.0(3) . . . .
C12 C11 N2 Zn1 177.5(2) . . . 1_445
N4 C7 N3 C9 1.4(3) . . . .
C8 C9 N3 C7 -1.5(3) . . . .
C3 C9 N3 C7 176.4(2) . . . .
N3 C7 N4 C8 -0.7(3) . . . .
N3 C7 N4 Zn1 -171.61(17) . . . .
C9 C8 N4 C7 -0.3(3) . . . .
C9 C8 N4 Zn1 171.17(18) . . . .
O7 Zn1 N4 C7 104.0(2) . . . .
O4 Zn1 N4 C7 -134.2(2) . . . .
N2 Zn1 N4 C7 -24.3(3) 1_665 . . .
O7 Zn1 N4 C8 -65.4(2) . . . .
O4 Zn1 N4 C8 56.5(2) . . . .
N2 Zn1 N4 C8 166.3(2) 1_665 . . .
O3 C20 O4 Zn1 21.6(3) . . . .
C15 C20 O4 Zn1 -160.42(17) . . . .
O7 Zn1 O4 C20 43.9(2) . . . .
N4 Zn1 O4 C20 -79.1(2) . . . .
N2 Zn1 O4 C20 157.98(19) 1_665 . . .
O4 C20 O3 Zn2 -126.8(2) . . . 2_666
C15 C20 O3 Zn2 55.3(3) . . . 2_666
O2 C19 O1 Zn2 -15.7(4) . . . 1_545
C13 C19 O1 Zn2 162.68(16) . . . 1_545
O5 C21 O6 Zn2 -46.7(4) . . . 2_766
C17 C21 O6 Zn2 135.0(2) . . . 2_766
O6 Zn2 O7 Zn1 -33.64(13) 2_766 . . .
O3 Zn2 O7 Zn1 -162.24(11) 2_666 . . .
O1 Zn2 O7 Zn1 78.87(13) 1_565 . . .
N4 Zn1 O7 Zn2 -174.19(11) . . . .
O4 Zn1 O7 Zn2 61.98(13) . . . .
N2 Zn1 O7 Zn2 -42.24(14) 1_665 . . .
