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#$Date: 2021-07-06 11:03:12 +0300 (Tue, 06 Jul 2021) $
#$Revision: 267287 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/39/1563971.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_1563971
loop_
_publ_author_name
'Voda, Irina'
'Makhloufi, Gamall'
'Druta, Vadim'
'Lozan, Vasile'
'Shova, Sergiu'
'Bourosh, Paulina'
'Kravtsov, Victor'
'Janiak, Christoph'
_publ_section_title
;
 Mixed-ligand coordination compounds based on the rigid
 4,4′-bis(1-imidazolyl)biphenyl and pyridinedicarboxylate ligands
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              526
_journal_page_last               534
_journal_paper_doi               10.1016/j.ica.2018.06.038
_journal_volume                  482
_journal_year                    2018
_chemical_formula_sum            'C25 H26 N5 O8.5 Zn'
_chemical_formula_weight         597.88
_space_group_IT_number           95
_space_group_name_Hall           'P 4cw 2c'
_space_group_name_H-M_alt        'P 43 2 2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 43 2 2'
_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                   12.5861(4)
_cell_length_b                   12.5861(4)
_cell_length_c                   18.8572(9)
_cell_measurement_reflns_used    1516
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0591
_cell_measurement_theta_min      3.1413
_cell_volume                     2987.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9914
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Eos'
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6895
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlis
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2636
_refine_ls_number_restraints     172
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0703
_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)+(0.1384P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1895
_refine_ls_wR_factor_ref         0.2125
_reflns_number_gt                1697
_reflns_number_total             2636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            comp3_pb_2646.cif
_cod_data_source_block           pb_2646
_cod_original_sg_symbol_H-M      P4322
_cod_original_formula_sum        'C25 H26 N5 O8.50 Zn'
_cod_database_code               1563971
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z+3/4'
'-x, -y, z+1/2'
'y, -x, z+1/4'
'x, -y, -z+1/2'
'y, x, -z+1/4'
'-x, y, -z'
'-y, -x, -z+3/4'
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 0.5000 0.06364(9) 0.0000 0.0908(5) Uani 1 2 d S . .
N1 N 0.3902(5) -0.0241(4) 0.0464(3) 0.0855(15) Uani 1 1 d . A .
N2 N 0.3078(4) -0.1100(4) 0.1296(2) 0.0793(13) Uani 1 1 d . A .
O1 O 0.5857(8) 0.1166(6) 0.0962(6) 0.073(2) Uani 0.50 1 d PGU A -1
O2 O 0.6264(8) 0.2657(9) 0.1542(6) 0.131(5) Uani 0.50 1 d PGU A -1
O3 O 0.4378(10) 0.0855(8) -0.1067(7) 0.163(7) Uani 0.50 1 d PGU A -1
O4 O 0.3678(10) 0.2144(11) -0.1736(6) 0.182(9) Uani 0.50 1 d PGU A -1
N3 N 0.4992(8) 0.2193(5) -0.0092(5) 0.100(3) Uani 0.50 1 d PGU A -1
C10 C 0.5869(7) 0.2151(6) 0.1035(5) 0.089(4) Uani 0.50 1 d PGU A -1
C11 C 0.5343(9) 0.2797(5) 0.0443(6) 0.105(5) Uani 0.50 1 d PGU A -1
C12 C 0.5221(14) 0.3882(5) 0.0422(8) 0.140(7) Uani 0.50 1 d PGU A -1
H12 H 0.5462 0.4300 0.0795 0.168 Uiso 0.50 1 calc PR A -1
C13 C 0.4735(17) 0.4346(5) -0.0160(9) 0.164(8) Uani 0.50 1 d PGU A -1
H13 H 0.4654 0.5080 -0.0185 0.196 Uiso 0.50 1 calc PR A -1
C14 C 0.4371(14) 0.3707(6) -0.0704(8) 0.153(7) Uani 0.50 1 d PGU A -1
H14 H 0.4037 0.4003 -0.1097 0.184 Uiso 0.50 1 calc PR A -1
C15 C 0.4510(9) 0.2620(6) -0.0655(6) 0.124(5) Uani 0.50 1 d PGU A -1
C16 C 0.4153(9) 0.1809(9) -0.1208(6) 0.149(7) Uani 0.50 1 d PGU A -1
C1 C 0.3869(5) -0.0465(5) 0.1150(3) 0.0775(14) Uani 1 1 d . . .
H1A H 0.4346 -0.0204 0.1484 0.093 Uiso 1 1 calc R A .
C2 C 0.2504(7) -0.1284(6) 0.0679(3) 0.108(3) Uani 1 1 d . . .
H2A H 0.1877 -0.1666 0.0622 0.130 Uiso 1 1 calc R A .
C3 C 0.3083(8) -0.0768(6) 0.0182(4) 0.114(3) Uani 1 1 d . A .
H3A H 0.2928 -0.0780 -0.0300 0.136 Uiso 1 1 calc R . .
C4 C 0.2775(5) -0.1449(5) 0.2005(3) 0.0739(15) Uani 1 1 d . . .
C5 C 0.3514(5) -0.1891(5) 0.2410(3) 0.0800(16) Uani 1 1 d . A .
H5A H 0.4193 -0.2007 0.2231 0.096 Uiso 1 1 calc R . .
C6 C 0.3271(5) -0.2182(5) 0.3104(3) 0.0794(17) Uani 1 1 d . . .
H6A H 0.3786 -0.2505 0.3385 0.095 Uiso 1 1 calc R A .
C7 C 0.2264(5) -0.1993(5) 0.3382(3) 0.0696(13) Uani 1 1 d . A .
C8 C 0.1530(6) -0.1548(7) 0.2942(4) 0.098(2) Uani 1 1 d . . .
H8A H 0.0853 -0.1406 0.3116 0.117 Uiso 1 1 calc R A .
C9 C 0.1760(5) -0.1298(7) 0.2237(4) 0.106(2) Uani 1 1 d . A .
H9A H 0.1237 -0.1035 0.1936 0.127 Uiso 1 1 calc R . .
O1W O 0.7290(15) -0.0132(18) 0.1729(9) 0.119(5) Uani 0.45 1 d P B 1
H1W1 H 0.6895 0.0289 0.1493 0.179 Uiso 0.45 1 d PR B 1
H2W1 H 0.6985 -0.0701 0.1793 0.179 Uiso 0.45 1 d PR B 1
O2W O 0.623(2) -0.2170(19) 0.1943(15) 0.143(9) Uani 0.33 1 d P C 2
H1W2 H 0.6244 -0.2338 0.2380 0.215 Uiso 0.33 1 d PR C 2
H2W2 H 0.6448 -0.1558 0.1922 0.215 Uiso 0.33 1 d PR C 2
O3W O 0.626(4) -0.167(3) 0.198(2) 0.109(12) Uiso 0.20 1 d P B 3
O4W O 0.689(5) -0.011(6) 0.189(3) 0.12(2) Uiso 0.15 1 d P B 4
O5W O 0.622(4) -0.327(4) 0.116(4) 0.121(18) Uiso 0.10 1 d P . .
O6W O 0.677(3) -0.084(3) 0.176(2) 0.141(12) Uiso 0.22 1 d P . .
O7W O 0.485(2) 0.705(2) 0.0769(15) 0.122(8) Uiso 0.22 1 d P D 1
O8W O 0.444(2) 0.696(2) 0.0280(16) 0.119(8) Uiso 0.20 1 d P . 2
O9W O 0.9464(18) -0.0536(18) 0.1250 0.134(9) Uiso 0.30 2 d SP E 1
O10W O 0.974(2) -0.093(2) 0.0736(15) 0.138(9) Uiso 0.23 1 d P F 2
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
N3 Zn1 N3 10.2(6) 7_655 .
N3 Zn1 N1 121.5(3) 7_655 .
N3 Zn1 N1 126.4(3) . .
N3 Zn1 N1 126.4(3) 7_655 7_655
N3 Zn1 N1 121.5(3) . 7_655
N1 Zn1 N1 111.9(3) . 7_655
N3 Zn1 O3 77.9(3) 7_655 7_655
N3 Zn1 O3 87.6(4) . 7_655
N1 Zn1 O3 85.0(4) . 7_655
N1 Zn1 O3 103.2(3) 7_655 7_655
N3 Zn1 O3 87.6(4) 7_655 .
N3 Zn1 O3 77.9(4) . .
N1 Zn1 O3 103.2(4) . .
N1 Zn1 O3 85.0(3) 7_655 .
O3 Zn1 O3 165.5(3) 7_655 .
N3 Zn1 O1 68.0(4) 7_655 .
N3 Zn1 O1 77.0(3) . .
N1 Zn1 O1 98.4(3) . .
N1 Zn1 O1 101.0(3) 7_655 .
O3 Zn1 O1 13.8(4) 7_655 .
O3 Zn1 O1 153.5(4) . .
N3 Zn1 O1 77.0(3) 7_655 7_655
N3 Zn1 O1 68.0(4) . 7_655
N1 Zn1 O1 101.0(3) . 7_655
N1 Zn1 O1 98.4(3) 7_655 7_655
O3 Zn1 O1 153.5(4) 7_655 7_655
O3 Zn1 O1 13.8(4) . 7_655
O1 Zn1 O1 145.0(4) . 7_655
C1 N1 C3 105.0(5) . .
C1 N1 Zn1 125.0(5) . .
C3 N1 Zn1 130.0(5) . .
C1 N2 C2 108.8(5) . .
C1 N2 C4 125.2(5) . .
C2 N2 C4 125.6(5) . .
C10 O1 Zn1 113.26(17) . .
C16 O3 Zn1 113.35(16) . .
C15 N3 C11 121.4 . .
C15 N3 Zn1 118.3(4) . .
C11 N3 Zn1 119.8(4) . .
O1 C10 O2 126.4 . .
O1 C10 C11 116.3 . .
O2 C10 C11 117.3 . .
N3 C11 C12 120.4 . .
N3 C11 C10 113.0 . .
C12 C11 C10 126.7 . .
C11 C12 C13 119.4 . .
C14 C13 C12 119.3 . .
C13 C14 C15 119.0 . .
N3 C15 C14 120.6 . .
N3 C15 C16 114.1 . .
C14 C15 C16 125.3 . .
O4 C16 O3 127.1 . .
O4 C16 C15 117.7 . .
O3 C16 C15 115.2 . .
N2 C1 N1 111.0(6) . .
C3 C2 N2 102.8(7) . .
N1 C3 C2 112.2(6) . .
C5 C4 C9 122.1(5) . .
C5 C4 N2 118.1(6) . .
C9 C4 N2 119.8(6) . .
C4 C5 C6 119.8(5) . .
C7 C6 C5 120.6(6) . .
C8 C7 C6 117.3(5) . .
C8 C7 C7 120.9(4) . 8
C6 C7 C7 121.8(4) . 8
C7 C8 C9 122.2(6) . .
C4 C9 C8 117.9(6) . .
O4W O6W O1W 32(4) . .
O4W O6W O3W 141(6) . .
O1W O6W O3W 165(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N3 1.967(6) 7_655
Zn1 N3 1.967(6) .
Zn1 N1 1.974(5) .
Zn1 N1 1.974(5) 7_655
Zn1 O3 2.176(11) 7_655
Zn1 O3 2.176(12) .
Zn1 O1 2.214(12) .
Zn1 O1 2.214(12) 7_655
N1 C1 1.326(7) .
N1 C3 1.336(10) .
N2 C1 1.306(7) .
N2 C2 1.388(9) .
N2 C4 1.458(7) .
O1 C10 1.2473 .
O2 C10 1.2522 .
O3 C16 1.2623 .
O4 C16 1.2347 .
N3 C15 1.3343 .
N3 C11 1.3388 .
C10 C11 1.5316 .
C11 C12 1.3741 .
C12 C13 1.3865 .
C13 C14 1.3813 .
C14 C15 1.3822 .
C15 C16 1.5276 .
C2 C3 1.353(10) .
C4 C5 1.326(8) .
C4 C9 1.364(9) .
C5 C6 1.393(8) .
C6 C7 1.392(8) .
C7 C8 1.363(9) .
C7 C7 1.469(10) 8
C8 C9 1.395(8) .
O1W O6W 1.10(4) .
O3W O6W 1.29(5) .
O4W O6W 0.95(8) .
O5W O5W 0.98(10) 6_645
O8W O8W 1.76(6) 7_655
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W1 O1 0.85 1.98 2.830(19) 174.2 .
O1W H2W1 O2W 0.82 2.10 2.92(3) 178.7 .
O2W H1W2 O2 0.85 2.07 2.92(4) 176.8 5
O2W H2W2 O4W 0.82 1.91 2.72(8) 177.5 .

_cod_database_fobs_code 1563971
