#------------------------------------------------------------------------------
#$Date: 2021-04-19 12:40:54 +0300 (Mon, 19 Apr 2021) $
#$Revision: 264310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/19/1561936.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_1561936
loop_
_publ_author_name
'Mu, Bao'
'Li, Qian'
'Lv, Lei'
'Yang, Dan-Dan'
'Wang, Qing'
'Huang, Ru-Dan'
_publ_section_title
;
 Assembly and property research on seven 0D--3D complexes derived from
 imidazole dicarboxylate and 1,2-bi(pyridin-4-yl)ethene
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1
_journal_page_last               10
_journal_paper_doi               10.1016/j.jssc.2015.01.032
_journal_volume                  226
_journal_year                    2015
_chemical_formula_moiety         'C22 H22 Zn3 N6 O13'
_chemical_formula_sum            'C22 H22 N6 O13 Zn3'
_chemical_formula_weight         774.58
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_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                   10.252(3)
_cell_length_b                   13.228(3)
_cell_length_c                   20.553(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2787.3(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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    0.0528
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14057
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    2.643
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.716
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2740
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0574
_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)+(0.1132P)²+2.8427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1914
_reflns_number_gt                2070
_reflns_number_total             2753
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-226-1.cif
_cod_data_source_block           Complex5
_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      Pccn
_cod_original_formula_sum        'C22 H22 Zn3 N6 O13'
_cod_database_code               1561936
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6897(6) 0.4804(5) 0.2704(3) 0.0359(14) Uani 1 1 d . . .
H1 H 0.6872 0.4402 0.3075 0.043 Uiso 1 1 calc R . .
C2 C 0.6413(6) 0.5936(5) 0.1998(3) 0.0346(14) Uani 1 1 d . . .
C3 C 0.7469(6) 0.5436(5) 0.1779(3) 0.0332(13) Uani 1 1 d . . .
C4 C 0.5550(6) 0.6746(5) 0.1720(3) 0.0353(14) Uani 1 1 d . . .
C5 C 0.8319(6) 0.5441(4) 0.1197(3) 0.0309(13) Uani 1 1 d . . .
C6 C 0.4105(7) 0.7397(5) 0.4102(4) 0.0477(18) Uani 1 1 d . . .
H6 H 0.3663 0.6835 0.4261 0.057 Uiso 1 1 calc R . .
C7 C 0.4284(7) 0.8217(5) 0.4511(4) 0.0479(18) Uani 1 1 d . . .
H7 H 0.3963 0.8197 0.4934 0.057 Uiso 1 1 calc R . .
C8 C 0.4937(7) 0.9063(4) 0.4293(3) 0.0369(15) Uani 1 1 d . . .
C9 C 0.5347(7) 0.9037(5) 0.3652(3) 0.0415(16) Uani 1 1 d . . .
H9 H 0.5771 0.9594 0.3475 0.050 Uiso 1 1 calc R . .
C10 C 0.5133(7) 0.8195(5) 0.3274(3) 0.0450(17) Uani 1 1 d . . .
H10 H 0.5420 0.8198 0.2845 0.054 Uiso 1 1 calc R . .
C11 C 0.5191(8) 0.9947(5) 0.4698(3) 0.0455(17) Uani 1 1 d . . .
H11 H 0.5659 1.0477 0.4513 0.055 Uiso 1 1 calc R . .
N1 N 0.6046(5) 0.5546(4) 0.2587(3) 0.0362(12) Uani 1 1 d . . .
N2 N 0.7765(5) 0.4700(4) 0.2246(2) 0.0345(12) Uani 1 1 d . . .
N3 N 0.4532(5) 0.7379(4) 0.3499(3) 0.0403(13) Uani 1 1 d . . .
O1 O 0.9243(4) 0.4807(3) 0.1199(2) 0.0409(11) Uani 1 1 d . . .
O1W O 0.7500 0.7500 -0.0207(3) 0.057(2) Uani 1 2 d S . .
H1WA H 0.7229 0.8068 -0.0344 0.068 Uiso 0.50 1 d PR . .
H1WB H 0.7000 0.7034 -0.0344 0.068 Uiso 0.50 1 d PR . .
O2 O 0.8062(5) 0.6030(3) 0.0728(2) 0.0460(12) Uani 1 1 d . . .
O3 O 0.4507(4) 0.6895(4) 0.2035(2) 0.0420(11) Uani 1 1 d . . .
O4 O 0.5835(5) 0.7219(4) 0.1220(2) 0.0503(13) Uani 1 1 d . . .
Zn1 Zn 0.7500 0.7500 0.07546(5) 0.0361(3) Uani 1 2 d S . .
Zn2 Zn 0.43702(7) 0.61067(5) 0.29377(4) 0.0340(3) Uani 1 1 d . . .
O3W O 0.2500 0.7500 0.1114(13) 0.291(13) Uani 1 2 d SU . .
H3WA H 0.2002 0.7414 0.0788 0.349 Uiso 0.50 1 d PR . .
H3WB H 0.2879 0.6946 0.1206 0.349 Uiso 0.50 1 d PR . .
O2W O 1.1647(6) 0.4345(5) 0.0625(3) 0.0811(19) Uani 1 1 d . . .
H2WA H 1.1252 0.4503 0.0276 0.097 Uiso 1 1 d R . .
H2WB H 1.1099 0.4299 0.0934 0.097 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
N2 C1 N1 113.2(6) . .
N2 C1 H1 123.4 . .
N1 C1 H1 123.4 . .
C3 C2 N1 109.3(6) . .
C3 C2 C4 134.2(6) . .
N1 C2 C4 116.4(5) . .
C2 C3 N2 106.7(5) . .
C2 C3 C5 137.8(6) . .
N2 C3 C5 115.5(5) . .
O4 C4 O3 123.0(6) . .
O4 C4 C2 122.5(6) . .
O3 C4 C2 114.4(6) . .
O2 C5 O1 124.4(6) . .
O2 C5 C3 119.8(5) . .
O1 C5 C3 115.8(6) . .
N3 C6 C7 122.8(7) . .
N3 C6 H6 118.6 . .
C7 C6 H6 118.6 . .
C8 C7 C6 120.2(7) . .
C8 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
C7 C8 C9 115.9(6) . .
C7 C8 C11 123.5(7) . .
C9 C8 C11 120.6(6) . .
C10 C9 C8 120.6(6) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
N3 C10 C9 122.4(7) . .
N3 C10 H10 118.8 . .
C9 C10 H10 118.8 . .
C11 C11 C8 125.0(9) 5_676 .
C11 C11 H11 117.5 5_676 .
C8 C11 H11 117.5 . .
C1 N1 C2 104.9(5) . .
C1 N1 Zn2 140.1(5) . .
C2 N1 Zn2 114.4(4) . .
C1 N2 C3 105.8(5) . .
C1 N2 Zn2 139.2(5) . 3_565
C3 N2 Zn2 114.8(4) . 3_565
C6 N3 C10 118.0(6) . .
C6 N3 Zn2 121.2(5) . .
C10 N3 Zn2 120.7(5) . .
C5 O1 Zn2 114.9(4) . 3_565
Zn1 O1W H1WA 109.5 . .
Zn1 O1W H1WB 109.5 . .
H1WA O1W H1WB 109.5 . .
C5 O2 Zn1 128.9(4) . .
C4 O3 Zn2 115.1(4) . .
C4 O4 Zn1 134.0(5) . .
O1W Zn1 O4 118.69(15) . .
O1W Zn1 O4 118.69(15) . 2_665
O4 Zn1 O4 122.6(3) . 2_665
O1W Zn1 O2 88.46(13) . 2_665
O4 Zn1 O2 87.0(2) . 2_665
O4 Zn1 O2 94.4(2) 2_665 2_665
O1W Zn1 O2 88.46(13) . .
O4 Zn1 O2 94.4(2) . .
O4 Zn1 O2 87.0(2) 2_665 .
O2 Zn1 O2 176.9(3) 2_665 .
N2 Zn2 N1 116.1(2) 3_465 .
N2 Zn2 N3 127.8(2) 3_465 .
N1 Zn2 N3 115.9(2) . .
N2 Zn2 O3 98.7(2) 3_465 .
N1 Zn2 O3 79.14(19) . .
N3 Zn2 O3 94.7(2) . .
N2 Zn2 O1 78.84(19) 3_465 3_465
N1 Zn2 O1 98.1(2) . 3_465
N3 Zn2 O1 90.1(2) . 3_465
O3 Zn2 O1 175.07(18) . 3_465
H3WA O3W H3WB 109.5 . .
H2WA O2W H2WB 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.302(8) .
C1 N1 1.335(8) .
C1 H1 0.9300 .
C2 C3 1.346(9) .
C2 N1 1.369(8) .
C2 C4 1.502(9) .
C3 N2 1.401(8) .
C3 C5 1.481(8) .
C4 O4 1.237(8) .
C4 O3 1.266(8) .
C5 O2 1.266(8) .
C5 O1 1.266(7) .
C6 N3 1.316(9) .
C6 C7 1.384(10) .
C6 H6 0.9300 .
C7 C8 1.379(9) .
C7 H7 0.9300 .
C8 C9 1.383(10) .
C8 C11 1.460(9) .
C9 C10 1.376(9) .
C9 H9 0.9300 .
C10 N3 1.325(9) .
C10 H10 0.9300 .
C11 C11 1.308(14) 5_676
C11 H11 0.9300 .
N1 Zn2 2.006(5) .
N2 Zn2 1.997(5) 3_565
N3 Zn2 2.047(5) .
O1 Zn2 2.151(5) 3_565
O1W Zn1 1.975(7) .
O1W H1WA 0.8500 .
O1W H1WB 0.8499 .
O2 Zn1 2.029(4) .
O3 Zn2 2.134(5) .
O4 Zn1 1.992(5) .
Zn1 O4 1.992(5) 2_665
Zn1 O2 2.029(4) 2_665
Zn2 N2 1.997(5) 3_465
Zn2 O1 2.151(5) 3_465
O3W H3WA 0.8500 .
O3W H3WB 0.8499 .
O2W H2WA 0.8501 .
O2W H2WB 0.8500 .
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
N1 C2 C3 N2 0.6(7) . . . .
C4 C2 C3 N2 -174.9(6) . . . .
N1 C2 C3 C5 178.1(7) . . . .
C4 C2 C3 C5 2.6(13) . . . .
C3 C2 C4 O4 -11.2(11) . . . .
N1 C2 C4 O4 173.6(6) . . . .
C3 C2 C4 O3 168.0(7) . . . .
N1 C2 C4 O3 -7.2(8) . . . .
C2 C3 C5 O2 -2.6(11) . . . .
N2 C3 C5 O2 174.7(5) . . . .
C2 C3 C5 O1 -179.9(7) . . . .
N2 C3 C5 O1 -2.5(8) . . . .
N3 C6 C7 C8 -0.1(12) . . . .
C6 C7 C8 C9 1.8(11) . . . .
C6 C7 C8 C11 -178.6(7) . . . .
C7 C8 C9 C10 -1.8(11) . . . .
C11 C8 C9 C10 178.6(7) . . . .
C8 C9 C10 N3 0.1(12) . . . .
C7 C8 C11 C11 -1.6(14) . . . 5_676
C9 C8 C11 C11 177.9(9) . . . 5_676
N2 C1 N1 C2 0.6(7) . . . .
N2 C1 N1 Zn2 170.7(5) . . . .
C3 C2 N1 C1 -0.7(7) . . . .
C4 C2 N1 C1 175.7(5) . . . .
C3 C2 N1 Zn2 -173.8(4) . . . .
C4 C2 N1 Zn2 2.6(7) . . . .
N1 C1 N2 C3 -0.2(7) . . . .
N1 C1 N2 Zn2 174.9(5) . . . 3_565
C2 C3 N2 C1 -0.2(7) . . . .
C5 C3 N2 C1 -178.4(5) . . . .
C2 C3 N2 Zn2 -176.7(4) . . . 3_565
C5 C3 N2 Zn2 5.1(7) . . . 3_565
C7 C6 N3 C10 -1.6(11) . . . .
C7 C6 N3 Zn2 175.0(6) . . . .
C9 C10 N3 C6 1.6(11) . . . .
C9 C10 N3 Zn2 -175.0(6) . . . .
O2 C5 O1 Zn2 -178.2(5) . . . 3_565
C3 C5 O1 Zn2 -1.1(7) . . . 3_565
O1 C5 O2 Zn1 -140.1(5) . . . .
C3 C5 O2 Zn1 42.9(8) . . . .
O4 C4 O3 Zn2 -172.9(5) . . . .
C2 C4 O3 Zn2 7.9(7) . . . .
O3 C4 O4 Zn1 158.8(5) . . . .
C2 C4 O4 Zn1 -22.0(10) . . . .
C4 O4 Zn1 O1W 141.9(6) . . . .
C4 O4 Zn1 O4 -38.1(6) . . . 2_665
C4 O4 Zn1 O2 -131.5(7) . . . 2_665
C4 O4 Zn1 O2 51.2(7) . . . .
C5 O2 Zn1 O1W 178.2(6) . . . .
C5 O2 Zn1 O4 -63.1(6) . . . .
C5 O2 Zn1 O4 59.4(6) . . . 2_665
C5 O2 Zn1 O2 178.2(6) . . . 2_665
C1 N1 Zn2 N2 -74.1(7) . . . 3_465
C2 N1 Zn2 N2 95.4(5) . . . 3_465
C1 N1 Zn2 N3 101.5(7) . . . .
C2 N1 Zn2 N3 -89.0(5) . . . .
C1 N1 Zn2 O3 -168.5(7) . . . .
C2 N1 Zn2 O3 1.0(4) . . . .
C1 N1 Zn2 O1 7.4(7) . . . 3_465
C2 N1 Zn2 O1 176.9(4) . . . 3_465
C6 N3 Zn2 N2 53.3(7) . . . 3_465
C10 N3 Zn2 N2 -130.2(5) . . . 3_465
C6 N3 Zn2 N1 -121.7(6) . . . .
C10 N3 Zn2 N1 54.8(6) . . . .
C6 N3 Zn2 O3 158.1(6) . . . .
C10 N3 Zn2 O3 -25.4(6) . . . .
C6 N3 Zn2 O1 -22.7(6) . . . 3_465
C10 N3 Zn2 O1 153.9(5) . . . 3_465
C4 O3 Zn2 N2 -120.4(5) . . . 3_465
C4 O3 Zn2 N1 -5.3(4) . . . .
C4 O3 Zn2 N3 110.2(5) . . . .
C4 O3 Zn2 O1 -61(2) . . . 3_465
