#------------------------------------------------------------------------------
#$Date: 2021-05-18 11:05:11 +0300 (Tue, 18 May 2021) $
#$Revision: 265297 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/26/1562633.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_1562633
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            'C20 H14 N4 O4 Zn'
_chemical_formula_weight         439.72
_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                106.277(2)
_cell_angle_beta                 92.356(2)
_cell_angle_gamma                111.188(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8319(10)
_cell_length_b                   9.7098(10)
_cell_length_c                   11.5626(13)
_cell_measurement_temperature    293(2)
_cell_volume                     876.17(17)
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6312
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.440
_exptl_absorpt_correction_T_max  0.8239
_exptl_absorpt_correction_T_min  0.7715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0380
_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)+(0.0402P)²+0.4945P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                2624
_reflns_number_total             3072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-202-215.cif
_cod_data_source_block           1
_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               1562633
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
Zn1 Zn 0.11365(4) 0.56807(4) -0.15918(3) 0.02608(14) Uani 1 1 d . . .
C1 C 0.7254(4) 0.6555(4) 0.3767(3) 0.0275(7) Uani 1 1 d . . .
C2 C 0.6315(4) 0.6308(4) 0.2675(3) 0.0278(7) Uani 1 1 d . . .
H2 H 0.5858 0.5316 0.2107 0.033 Uiso 1 1 calc R . .
C3 C 0.6058(4) 0.7529(4) 0.2430(3) 0.0255(7) Uani 1 1 d . . .
C4 C 0.6738(4) 0.9000(4) 0.3286(3) 0.0316(8) Uani 1 1 d . . .
H4 H 0.6573 0.9825 0.3123 0.038 Uiso 1 1 calc R . .
C5 C 0.7653(4) 0.9261(4) 0.4375(3) 0.0367(8) Uani 1 1 d . . .
H5 H 0.8094 1.0251 0.4947 0.044 Uiso 1 1 calc R . .
C6 C 0.7913(4) 0.8035(4) 0.4613(3) 0.0344(8) Uani 1 1 d . . .
H6 H 0.8534 0.8206 0.5347 0.041 Uiso 1 1 calc R . .
C7 C 0.8336(4) 0.3368(4) 0.3850(3) 0.0310(7) Uani 1 1 d . . .
H7 H 0.8712 0.2581 0.3535 0.037 Uiso 1 1 calc R . .
C8 C 0.7506(5) 0.4957(4) 0.5113(3) 0.0410(9) Uani 1 1 d . . .
H8 H 0.7194 0.5466 0.5811 0.049 Uiso 1 1 calc R . .
C9 C 0.7584(4) 0.5294(4) 0.4046(3) 0.0304(7) Uani 1 1 d . . .
C10 C 0.4361(4) 0.7975(4) -0.0244(3) 0.0295(7) Uani 1 1 d . . .
H10 H 0.4400 0.8530 -0.0787 0.035 Uiso 1 1 calc R . .
C11 C 0.3581(4) 0.6239(3) 0.0654(3) 0.0272(7) Uani 1 1 d . . .
H11 H 0.2956 0.5349 0.0839 0.033 Uiso 1 1 calc R . .
C12 C 0.5055(4) 0.7300(3) 0.1283(3) 0.0247(7) Uani 1 1 d . . .
C13 C -0.0986(4) -0.1174(3) -0.1746(3) 0.0237(7) Uani 1 1 d . . .
C14 C -0.0425(4) 0.0372(3) -0.1731(3) 0.0250(7) Uani 1 1 d . . .
H14 H 0.0665 0.1033 -0.1414 0.030 Uiso 1 1 calc R . .
C15 C -0.1475(4) 0.0927(3) -0.2183(3) 0.0246(7) Uani 1 1 d . . .
C16 C -0.3099(4) -0.0055(4) -0.2647(3) 0.0319(8) Uani 1 1 d . . .
H16 H -0.3797 0.0304 -0.2984 0.038 Uiso 1 1 calc R . .
C17 C -0.3686(4) -0.1562(4) -0.2614(3) 0.0354(8) Uani 1 1 d . . .
H17 H -0.4788 -0.2205 -0.2898 0.042 Uiso 1 1 calc R . .
C18 C -0.2636(4) -0.2120(4) -0.2155(3) 0.0296(7) Uani 1 1 d . . .
H18 H -0.3039 -0.3133 -0.2122 0.036 Uiso 1 1 calc R . .
C19 C 0.0201(4) -0.1862(3) -0.1447(3) 0.0267(7) Uani 1 1 d . . .
C20 C -0.0877(4) 0.2557(4) -0.2259(3) 0.0275(7) Uani 1 1 d . . .
N1 N 0.8099(3) 0.4266(3) 0.3239(2) 0.0267(6) Uani 1 1 d . . .
N2 N 0.7970(4) 0.3737(3) 0.4966(3) 0.0396(7) Uani 1 1 d . . .
H2A H 0.8018 0.3286 0.5500 0.048 Uiso 1 1 calc R . .
N3 N 0.5542(3) 0.8401(3) 0.0695(2) 0.0293(6) Uani 1 1 d . . .
H3 H 0.6442 0.9216 0.0896 0.035 Uiso 1 1 calc R . .
N4 N 0.3139(3) 0.6674(3) -0.0305(2) 0.0260(6) Uani 1 1 d . . .
O1 O 0.1693(3) -0.1081(2) -0.1221(2) 0.0366(6) Uani 1 1 d . . .
O2 O -0.0430(3) -0.3305(2) -0.1530(2) 0.0314(5) Uani 1 1 d . . .
O3 O -0.1546(3) 0.2799(3) -0.3101(2) 0.0449(6) Uani 1 1 d . . .
O4 O 0.0286(3) 0.3601(2) -0.1440(2) 0.0352(6) 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 O2 116.06(9) . 1_565
O4 Zn1 N4 99.37(10) . .
O2 Zn1 N4 118.72(10) 1_565 .
O4 Zn1 N1 113.31(10) . 2_665
O2 Zn1 N1 101.75(9) 1_565 2_665
N4 Zn1 N1 107.93(10) . 2_665
C6 C1 C2 119.3(3) . .
C6 C1 C9 118.8(3) . .
C2 C1 C9 121.9(3) . .
C3 C2 C1 120.4(3) . .
C3 C2 H2 119.8 . .
C1 C2 H2 119.8 . .
C2 C3 C4 119.3(3) . .
C2 C3 C12 121.7(3) . .
C4 C3 C12 119.0(3) . .
C5 C4 C3 121.0(3) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C4 C5 C6 119.4(3) . .
C4 C5 H5 120.3 . .
C6 C5 H5 120.3 . .
C1 C6 C5 120.6(3) . .
C1 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
N2 C7 N1 111.5(3) . .
N2 C7 H7 124.3 . .
N1 C7 H7 124.3 . .
C9 C8 N2 107.1(3) . .
C9 C8 H8 126.5 . .
N2 C8 H8 126.5 . .
C8 C9 N1 108.4(3) . .
C8 C9 C1 127.7(3) . .
N1 C9 C1 123.9(3) . .
N4 C10 N3 111.5(3) . .
N4 C10 H10 124.2 . .
N3 C10 H10 124.2 . .
C12 C11 N4 109.7(3) . .
C12 C11 H11 125.1 . .
N4 C11 H11 125.1 . .
C11 C12 N3 105.8(3) . .
C11 C12 C3 134.0(3) . .
N3 C12 C3 119.9(3) . .
C18 C13 C14 119.1(3) . .
C18 C13 C19 119.8(3) . .
C14 C13 C19 120.8(3) . .
C15 C14 C13 120.4(3) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C14 C15 C16 119.7(3) . .
C14 C15 C20 121.6(3) . .
C16 C15 C20 118.5(3) . .
C17 C16 C15 120.3(3) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C16 C17 C18 120.0(3) . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C17 C18 C13 120.2(3) . .
C17 C18 H18 119.9 . .
C13 C18 H18 119.9 . .
O1 C19 O2 123.4(3) . .
O1 C19 C13 120.4(3) . .
O2 C19 C13 116.0(3) . .
O3 C20 O4 124.2(3) . .
O3 C20 C15 118.7(3) . .
O4 C20 C15 117.1(3) . .
C7 N1 C9 105.4(3) . .
C7 N1 Zn1 123.8(2) . 2_665
C9 N1 Zn1 129.6(2) . 2_665
C7 N2 C8 107.7(3) . .
C7 N2 H2A 126.2 . .
C8 N2 H2A 126.2 . .
C10 N3 C12 107.5(3) . .
C10 N3 H3 126.2 . .
C12 N3 H3 126.2 . .
C10 N4 C11 105.4(2) . .
C10 N4 Zn1 123.0(2) . .
C11 N4 Zn1 131.6(2) . .
C19 O2 Zn1 115.16(19) . 1_545
C20 O4 Zn1 117.00(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.946(2) .
Zn1 O2 1.960(2) 1_565
Zn1 N4 2.005(2) .
Zn1 N1 2.055(3) 2_665
C1 C6 1.386(4) .
C1 C2 1.392(4) .
C1 C9 1.470(4) .
C2 C3 1.384(4) .
C2 H2 0.9300 .
C3 C4 1.386(4) .
C3 C12 1.479(4) .
C4 C5 1.376(5) .
C4 H4 0.9300 .
C5 C6 1.386(4) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 N2 1.325(4) .
C7 N1 1.330(4) .
C7 H7 0.9300 .
C8 C9 1.360(4) .
C8 N2 1.358(4) .
C8 H8 0.9300 .
C9 N1 1.384(4) .
C10 N4 1.313(4) .
C10 N3 1.334(4) .
C10 H10 0.9300 .
C11 C12 1.348(4) .
C11 N4 1.381(4) .
C11 H11 0.9300 .
C12 N3 1.374(4) .
C13 C18 1.387(4) .
C13 C14 1.395(4) .
C13 C19 1.508(4) .
C14 C15 1.380(4) .
C14 H14 0.9300 .
C15 C16 1.384(4) .
C15 C20 1.506(4) .
C16 C17 1.377(4) .
C16 H16 0.9300 .
C17 C18 1.385(4) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 O1 1.232(4) .
C19 O2 1.280(3) .
C20 O3 1.239(4) .
C20 O4 1.268(4) .
N1 Zn1 2.055(3) 2_665
N2 H2A 0.8600 .
N3 H3 0.8600 .
O2 Zn1 1.960(2) 1_545
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 0.7(5) . . . .
C9 C1 C2 C3 -178.6(3) . . . .
C1 C2 C3 C4 -0.3(5) . . . .
C1 C2 C3 C12 -179.5(3) . . . .
C2 C3 C4 C5 -0.4(5) . . . .
C12 C3 C4 C5 178.8(3) . . . .
C3 C4 C5 C6 0.7(5) . . . .
C2 C1 C6 C5 -0.4(5) . . . .
C9 C1 C6 C5 178.9(3) . . . .
C4 C5 C6 C1 -0.2(5) . . . .
N2 C8 C9 N1 0.1(4) . . . .
N2 C8 C9 C1 -177.7(3) . . . .
C6 C1 C9 C8 45.1(5) . . . .
C2 C1 C9 C8 -135.5(4) . . . .
C6 C1 C9 N1 -132.3(3) . . . .
C2 C1 C9 N1 47.0(5) . . . .
N4 C11 C12 N3 -0.6(4) . . . .
N4 C11 C12 C3 173.6(3) . . . .
C2 C3 C12 C11 46.2(5) . . . .
C4 C3 C12 C11 -132.9(4) . . . .
C2 C3 C12 N3 -140.2(3) . . . .
C4 C3 C12 N3 40.7(4) . . . .
C18 C13 C14 C15 -3.8(5) . . . .
C19 C13 C14 C15 170.0(3) . . . .
C13 C14 C15 C16 0.4(5) . . . .
C13 C14 C15 C20 -175.7(3) . . . .
C14 C15 C16 C17 2.7(5) . . . .
C20 C15 C16 C17 178.9(3) . . . .
C15 C16 C17 C18 -2.5(5) . . . .
C16 C17 C18 C13 -1.0(5) . . . .
C14 C13 C18 C17 4.1(5) . . . .
C19 C13 C18 C17 -169.8(3) . . . .
C18 C13 C19 O1 171.5(3) . . . .
C14 C13 C19 O1 -2.3(5) . . . .
C18 C13 C19 O2 -3.8(4) . . . .
C14 C13 C19 O2 -177.6(3) . . . .
C14 C15 C20 O3 147.7(3) . . . .
C16 C15 C20 O3 -28.4(4) . . . .
C14 C15 C20 O4 -32.7(4) . . . .
C16 C15 C20 O4 151.2(3) . . . .
N2 C7 N1 C9 1.5(4) . . . .
N2 C7 N1 Zn1 169.8(2) . . . 2_665
C8 C9 N1 C7 -0.9(4) . . . .
C1 C9 N1 C7 177.0(3) . . . .
C8 C9 N1 Zn1 -168.3(2) . . . 2_665
C1 C9 N1 Zn1 9.5(5) . . . 2_665
N1 C7 N2 C8 -1.5(4) . . . .
C9 C8 N2 C7 0.8(4) . . . .
N4 C10 N3 C12 0.2(4) . . . .
C11 C12 N3 C10 0.3(4) . . . .
C3 C12 N3 C10 -174.9(3) . . . .
N3 C10 N4 C11 -0.5(4) . . . .
N3 C10 N4 Zn1 179.6(2) . . . .
C12 C11 N4 C10 0.7(4) . . . .
C12 C11 N4 Zn1 -179.4(2) . . . .
O4 Zn1 N4 C10 162.8(2) . . . .
O2 Zn1 N4 C10 -70.5(3) 1_565 . . .
N1 Zn1 N4 C10 44.4(3) 2_665 . . .
O4 Zn1 N4 C11 -17.0(3) . . . .
O2 Zn1 N4 C11 109.7(3) 1_565 . . .
N1 Zn1 N4 C11 -135.4(3) 2_665 . . .
O1 C19 O2 Zn1 -11.5(4) . . . 1_545
C13 C19 O2 Zn1 163.6(2) . . . 1_545
O3 C20 O4 Zn1 -3.7(4) . . . .
C15 C20 O4 Zn1 176.72(19) . . . .
O2 Zn1 O4 C20 61.8(2) 1_565 . . .
N4 Zn1 O4 C20 -169.7(2) . . . .
N1 Zn1 O4 C20 -55.4(2) 2_665 . . .
