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#$Date: 2023-04-06 10:20:48 +0300 (Thu, 06 Apr 2023) $
#$Revision: 282457 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/70/8107048.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_8107048
loop_
_publ_author_name
'Xu, Chunying'
'Fu, Liyan'
'Lou, Xinhua'
_publ_section_title
;
 Crystal structure of poly[bis(adipate-κ4 O,O′:O′′,
 O′′′)(1,4-bis(2-methyl-1H-benzo[d]imidazol-1-yl)benzene-κ2
 N:N′)dizinc(II), C36H38N4O8Zn2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              917
_journal_page_last               919
_journal_paper_doi               10.1515/ncrs-2016-0006
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C18 H19 N2 O4 Zn'
_chemical_formula_weight         392.72
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 112.56(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.144(3)
_cell_length_b                   9.0091(18)
_cell_length_c                   15.468(3)
_cell_measurement_reflns_used    5767
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1292
_cell_measurement_theta_min      2.2553
_cell_volume                     1691.5(7)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22102
_diffrn_reflns_theta_full        29.20
_diffrn_reflns_theta_max         29.20
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_T_max  0.8199
_exptl_absorpt_correction_T_min  0.7666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0360P)²+1.7925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                4119
_reflns_number_total             4549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0006_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        1691.6(6)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               8107048
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
O3 O 0.86930(16) -0.3600(2) 0.03775(14) 0.0405(4) Uani 1 1 d . . .
O4 O 0.92071(18) -0.2968(2) -0.07855(15) 0.0466(5) Uani 1 1 d . . .
Zn1 Zn 0.96973(2) 0.45613(3) 0.079397(18) 0.02661(9) Uani 1 1 d . . .
C3 C 0.92730(18) 0.4812(3) 0.25859(15) 0.0250(5) Uani 1 1 d . . .
N2 N 0.88554(16) 0.2544(2) 0.28915(13) 0.0273(4) Uani 1 1 d . . .
N1 N 0.93696(16) 0.3861(2) 0.19127(13) 0.0250(4) Uani 1 1 d . . .
O1 O 0.85115(17) 0.3415(2) -0.02559(13) 0.0430(5) Uani 1 1 d . . .
C10 C 0.92739(19) 0.0700(3) 0.41927(16) 0.0257(5) Uani 1 1 d . . .
C8 C 0.89479(19) 0.3992(3) 0.32010(16) 0.0281(5) Uani 1 1 d . . .
C2 C 0.91236(19) 0.2520(3) 0.21208(16) 0.0261(5) Uani 1 1 d . . .
C16 C 0.8151(2) -0.0182(3) -0.09923(18) 0.0311(5) Uani 1 1 d . . .
H16A H 0.8281 -0.0517 -0.1537 0.037 Uiso 1 1 calc R . .
H16B H 0.8829 0.0256 -0.0558 0.037 Uiso 1 1 calc R . .
C13 C 0.8432(2) 0.3328(3) -0.10885(17) 0.0291(5) Uani 1 1 d . . .
C7 C 0.8773(2) 0.4640(3) 0.39470(19) 0.0398(6) Uani 1 1 d . . .
H7 H 0.8554 0.4084 0.4352 0.048 Uiso 1 1 calc R . .
C9 C 0.8444(2) 0.1336(3) 0.32932(17) 0.0340(6) Uani 1 1 d . . .
H9A H 0.8189 0.0545 0.2835 0.041 Uiso 1 1 calc R . .
H9B H 0.7813 0.1692 0.3412 0.041 Uiso 1 1 calc R . .
C4 C 0.9460(2) 0.6323(3) 0.27129(19) 0.0348(6) Uani 1 1 d . . .
H4 H 0.9694 0.6880 0.2318 0.042 Uiso 1 1 calc R . .
C12 C 0.8880(2) 0.0036(3) 0.48136(17) 0.0298(5) Uani 1 1 d . . .
H12 H 0.8130 0.0058 0.4692 0.036 Uiso 1 1 calc R . .
C14 C 0.7536(2) 0.2340(3) -0.17440(18) 0.0357(6) Uani 1 1 d . . .
H14A H 0.7762 0.2003 -0.2239 0.043 Uiso 1 1 calc R . .
H14B H 0.6873 0.2930 -0.2033 0.043 Uiso 1 1 calc R . .
C11 C 1.0399(2) 0.0660(3) 0.43842(16) 0.0286(5) Uani 1 1 d . . .
H11 H 1.0669 0.1102 0.3972 0.034 Uiso 1 1 calc R . .
C15 C 0.7254(2) 0.0992(3) -0.12909(19) 0.0333(5) Uani 1 1 d . . .
H15A H 0.7118 0.1311 -0.0746 0.040 Uiso 1 1 calc R . .
H15B H 0.6580 0.0553 -0.1729 0.040 Uiso 1 1 calc R . .
C1 C 0.9145(3) 0.1157(3) 0.1596(2) 0.0413(6) Uani 1 1 d . . .
H1A H 0.8405 0.0826 0.1252 0.062 Uiso 1 1 calc R . .
H1B H 0.9546 0.0396 0.2027 0.062 Uiso 1 1 calc R . .
H1C H 0.9499 0.1362 0.1170 0.062 Uiso 1 1 calc R . .
C6 C 0.8940(3) 0.6139(4) 0.4055(2) 0.0485(7) Uani 1 1 d . . .
H6 H 0.8824 0.6618 0.4542 0.058 Uiso 1 1 calc R . .
C5 C 0.9281(3) 0.6965(3) 0.3452(2) 0.0456(7) Uani 1 1 d . . .
H5 H 0.9392 0.7981 0.3551 0.055 Uiso 1 1 calc R . .
O2 O 0.90226(16) 0.4011(2) -0.14265(14) 0.0435(5) Uani 1 1 d . . .
C18 C 0.8652(2) -0.2792(3) -0.02928(17) 0.0295(5) Uani 1 1 d . . .
C17 C 0.7854(2) -0.1504(3) -0.0531(2) 0.0359(6) Uani 1 1 d . . .
H17A H 0.7136 -0.1863 -0.0943 0.043 Uiso 1 1 calc R . .
H17B H 0.7789 -0.1168 0.0041 0.043 Uiso 1 1 calc 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
C18 O3 Zn1 123.08(17) . 1_545
C18 O4 Zn1 132.25(18) . 3_755
N1 Zn1 O4 99.65(8) . 3_755
N1 Zn1 O2 101.06(8) . 3_765
O4 Zn1 O2 89.56(9) 3_755 3_765
N1 Zn1 O1 99.96(8) . .
O4 Zn1 O1 87.97(9) 3_755 .
O2 Zn1 O1 158.96(8) 3_765 .
N1 Zn1 O3 101.28(8) . 1_565
O4 Zn1 O3 159.05(8) 3_755 1_565
O2 Zn1 O3 87.41(9) 3_765 1_565
O1 Zn1 O3 87.47(9) . 1_565
N1 Zn1 Zn1 176.10(6) . 3_765
O4 Zn1 Zn1 76.55(6) 3_755 3_765
O2 Zn1 Zn1 78.20(6) 3_765 3_765
O1 Zn1 Zn1 80.90(6) . 3_765
O3 Zn1 Zn1 82.54(6) 1_565 3_765
C4 C3 N1 130.5(2) . .
C4 C3 C8 120.5(2) . .
N1 C3 C8 108.9(2) . .
C2 N2 C8 107.48(19) . .
C2 N2 C9 128.5(2) . .
C8 N2 C9 123.8(2) . .
C2 N1 C3 106.22(19) . .
C2 N1 Zn1 129.87(16) . .
C3 N1 Zn1 123.70(15) . .
C13 O1 Zn1 125.78(17) . .
C12 C10 C11 119.3(2) . .
C12 C10 C9 118.0(2) . .
C11 C10 C9 122.5(2) . .
N2 C8 C7 131.7(2) . .
N2 C8 C3 105.9(2) . .
C7 C8 C3 122.4(2) . .
N1 C2 N2 111.5(2) . .
N1 C2 C1 124.6(2) . .
N2 C2 C1 123.9(2) . .
C17 C16 C15 112.4(2) . .
C17 C16 H16A 109.1 . .
C15 C16 H16A 109.1 . .
C17 C16 H16B 109.1 . .
C15 C16 H16B 109.1 . .
H16A C16 H16B 107.9 . .
O1 C13 O2 125.3(2) . .
O1 C13 C14 117.5(2) . .
O2 C13 C14 117.2(2) . .
C6 C7 C8 116.5(3) . .
C6 C7 H7 121.7 . .
C8 C7 H7 121.7 . .
N2 C9 C10 114.9(2) . .
N2 C9 H9A 108.6 . .
C10 C9 H9A 108.6 . .
N2 C9 H9B 108.6 . .
C10 C9 H9B 108.6 . .
H9A C9 H9B 107.5 . .
C3 C4 C5 117.0(3) . .
C3 C4 H4 121.5 . .
C5 C4 H4 121.5 . .
C10 C12 C11 120.2(2) . 3_756
C10 C12 H12 119.9 . .
C11 C12 H12 119.9 3_756 .
C13 C14 C15 115.2(2) . .
C13 C14 H14A 108.5 . .
C15 C14 H14A 108.5 . .
C13 C14 H14B 108.5 . .
C15 C14 H14B 108.5 . .
H14A C14 H14B 107.5 . .
C12 C11 C10 120.5(2) 3_756 .
C12 C11 H11 119.8 3_756 .
C10 C11 H11 119.8 . .
C16 C15 C14 113.6(2) . .
C16 C15 H15A 108.8 . .
C14 C15 H15A 108.8 . .
C16 C15 H15B 108.8 . .
C14 C15 H15B 108.8 . .
H15A C15 H15B 107.7 . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C7 C6 C5 121.5(3) . .
C7 C6 H6 119.2 . .
C5 C6 H6 119.2 . .
C4 C5 C6 122.0(3) . .
C4 C5 H5 119.0 . .
C6 C5 H5 119.0 . .
C13 O2 Zn1 129.65(18) . 3_765
O4 C18 O3 125.5(2) . .
O4 C18 C17 117.5(2) . .
O3 C18 C17 117.0(2) . .
C16 C17 C18 116.0(2) . .
C16 C17 H17A 108.3 . .
C18 C17 H17A 108.3 . .
C16 C17 H17B 108.3 . .
C18 C17 H17B 108.3 . .
H17A C17 H17B 107.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O3 C18 1.251(3) .
O3 Zn1 2.0610(19) 1_545
O4 C18 1.251(3) .
O4 Zn1 2.0368(19) 3_755
Zn1 N1 2.0372(18) .
Zn1 O4 2.0368(19) 3_755
Zn1 O2 2.044(2) 3_765
Zn1 O1 2.047(2) .
Zn1 O3 2.0610(19) 1_565
Zn1 Zn1 2.9650(8) 3_765
C3 C4 1.384(4) .
C3 N1 1.391(3) .
C3 C8 1.395(3) .
N2 C2 1.367(3) .
N2 C8 1.378(3) .
N2 C9 1.457(3) .
N1 C2 1.322(3) .
O1 C13 1.254(3) .
C10 C12 1.390(3) .
C10 C11 1.392(3) .
C10 C9 1.513(3) .
C8 C7 1.389(3) .
C2 C1 1.478(3) .
C16 C17 1.515(3) .
C16 C15 1.518(3) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C13 O2 1.252(3) .
C13 C14 1.514(3) .
C7 C6 1.368(4) .
C7 H7 0.9300 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C4 C5 1.379(4) .
C4 H4 0.9300 .
C12 C11 1.389(3) 3_756
C12 H12 0.9300 .
C14 C15 1.517(3) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C11 C12 1.389(3) 3_756
C11 H11 0.9300 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C6 C5 1.395(4) .
C6 H6 0.9300 .
C5 H5 0.9300 .
O2 Zn1 2.044(2) 3_765
C18 C17 1.511(3) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
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
C4 C3 N1 C2 178.4(3) . . . .
C8 C3 N1 C2 -0.6(3) . . . .
C4 C3 N1 Zn1 -6.4(4) . . . .
C8 C3 N1 Zn1 174.59(15) . . . .
O4 Zn1 N1 C2 -47.6(2) 3_755 . . .
O2 Zn1 N1 C2 -139.0(2) 3_765 . . .
O1 Zn1 N1 C2 42.0(2) . . . .
O3 Zn1 N1 C2 131.4(2) 1_565 . . .
O4 Zn1 N1 C3 138.40(18) 3_755 . . .
O2 Zn1 N1 C3 46.96(19) 3_765 . . .
O1 Zn1 N1 C3 -131.98(18) . . . .
O3 Zn1 N1 C3 -42.59(19) 1_565 . . .
N1 Zn1 O1 C13 -171.5(2) . . . .
O4 Zn1 O1 C13 -72.1(2) 3_755 . . .
O2 Zn1 O1 C13 11.4(4) 3_765 . . .
O3 Zn1 O1 C13 87.5(2) 1_565 . . .
Zn1 Zn1 O1 C13 4.6(2) 3_765 . . .
C2 N2 C8 C7 179.9(3) . . . .
C9 N2 C8 C7 4.9(4) . . . .
C2 N2 C8 C3 0.3(3) . . . .
C9 N2 C8 C3 -174.7(2) . . . .
C4 C3 C8 N2 -178.9(2) . . . .
N1 C3 C8 N2 0.2(3) . . . .
C4 C3 C8 C7 1.5(4) . . . .
N1 C3 C8 C7 -179.4(2) . . . .
C3 N1 C2 N2 0.8(3) . . . .
Zn1 N1 C2 N2 -174.00(15) . . . .
C3 N1 C2 C1 -178.6(2) . . . .
Zn1 N1 C2 C1 6.6(4) . . . .
C8 N2 C2 N1 -0.7(3) . . . .
C9 N2 C2 N1 174.0(2) . . . .
C8 N2 C2 C1 178.7(2) . . . .
C9 N2 C2 C1 -6.6(4) . . . .
Zn1 O1 C13 O2 -5.1(4) . . . .
Zn1 O1 C13 C14 176.13(17) . . . .
N2 C8 C7 C6 -179.8(3) . . . .
C3 C8 C7 C6 -0.2(4) . . . .
C2 N2 C9 C10 106.2(3) . . . .
C8 N2 C9 C10 -80.0(3) . . . .
C12 C10 C9 N2 153.6(2) . . . .
C11 C10 C9 N2 -31.3(4) . . . .
N1 C3 C4 C5 179.5(2) . . . .
C8 C3 C4 C5 -1.6(4) . . . .
C11 C10 C12 C11 0.0(4) . . . 3_756
C9 C10 C12 C11 175.3(2) . . . 3_756
O1 C13 C14 C15 -31.8(3) . . . .
O2 C13 C14 C15 149.3(2) . . . .
C12 C10 C11 C12 0.0(4) . . . 3_756
C9 C10 C11 C12 -175.1(2) . . . 3_756
C17 C16 C15 C14 179.2(2) . . . .
C13 C14 C15 C16 -70.4(3) . . . .
C8 C7 C6 C5 -0.7(4) . . . .
C3 C4 C5 C6 0.7(4) . . . .
C7 C6 C5 C4 0.5(5) . . . .
O1 C13 O2 Zn1 1.2(4) . . . 3_765
C14 C13 O2 Zn1 179.89(17) . . . 3_765
Zn1 O4 C18 O3 3.2(4) 3_755 . . .
Zn1 O4 C18 C17 -176.16(19) 3_755 . . .
Zn1 O3 C18 O4 -0.9(4) 1_545 . . .
Zn1 O3 C18 C17 178.52(17) 1_545 . . .
C15 C16 C17 C18 174.5(2) . . . .
O4 C18 C17 C16 -27.8(4) . . . .
O3 C18 C17 C16 152.8(2) . . . .
