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#$Date: 2023-04-06 11:24:24 +0300 (Thu, 06 Apr 2023) $
#$Revision: 282472 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/70/8107056.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_8107056
loop_
_publ_author_name
'Xu, Chunying'
'Liu, Lu'
'Xinhua, Lou'
'Wang, Shimin'
_publ_section_title
;
 Crystal structure of
 poly-[(μ-1,4-bis(2-ethylbenzimidazol-1-ylmethyl)benzene-κ2
 N:N′)-bis(μ4-2,2′-(1,3-phenylene)diacetate-κ4
 O:O′:O′′:O′′′)dizinc(II)],
 C44H38N4O8Zn2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              939
_journal_page_last               941
_journal_paper_doi               10.1515/ncrs-2016-0014
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C44 H38 N4 O8 Zn2'
_chemical_formula_sum            'C44 H38 N4 O8 Zn2'
_chemical_formula_weight         881.52
_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_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                98.70(3)
_cell_angle_beta                 102.22(3)
_cell_angle_gamma                114.43(3)
_cell_formula_units_Z            1
_cell_length_a                   9.5486(19)
_cell_length_b                   10.578(2)
_cell_length_c                   11.088(2)
_cell_measurement_reflns_used    3767
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1292
_cell_measurement_theta_min      1.9524
_cell_volume                     960.0(5)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9726
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    1.311
_exptl_absorpt_correction_T_max  0.7794
_exptl_absorpt_correction_T_min  0.6944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0305
_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)+(0.0221P)²+0.7400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                3188
_reflns_number_total             3364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0014_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        960.0(3)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8107056
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 0.03412(3) 0.05112(3) 0.38138(2) 0.02402(9) Uani 1 1 d . . .
C14 C -0.0537(3) -0.3943(2) 0.3308(2) 0.0282(5) Uani 1 1 d . . .
H14A H -0.1070 -0.4266 0.2392 0.034 Uiso 1 1 calc R . .
H14B H -0.1154 -0.4662 0.3693 0.034 Uiso 1 1 calc R . .
O1 O -0.02272(19) -0.16252(17) 0.31950(15) 0.0326(4) Uani 1 1 d . . .
C13 C -0.0491(3) -0.2516(2) 0.3853(2) 0.0258(5) Uani 1 1 d . . .
O2 O -0.0664(2) -0.23026(18) 0.49388(17) 0.0445(5) Uani 1 1 d . . .
C15 C 0.1165(3) -0.3789(2) 0.3570(2) 0.0262(5) Uani 1 1 d . . .
C16 C 0.1481(3) -0.4885(2) 0.3890(2) 0.0342(6) Uani 1 1 d . . .
H16 H 0.0655 -0.5708 0.3958 0.041 Uiso 1 1 calc R . .
C17 C 0.3018(3) -0.4755(3) 0.4105(3) 0.0427(6) Uani 1 1 d . . .
H17 H 0.3216 -0.5499 0.4311 0.051 Uiso 1 1 calc R . .
C20 C 0.2437(3) -0.2567(2) 0.3492(2) 0.0271(5) Uani 1 1 d . . .
H20 H 0.2239 -0.1824 0.3286 0.033 Uiso 1 1 calc R . .
C19 C 0.3988(3) -0.2416(2) 0.3709(2) 0.0278(5) Uani 1 1 d . . .
C18 C 0.4273(3) -0.3529(3) 0.4019(2) 0.0363(6) Uani 1 1 d . . .
H18 H 0.5304 -0.3454 0.4168 0.044 Uiso 1 1 calc R . .
C21 C 0.5251(3) -0.1074(3) 0.3518(2) 0.0335(6) Uani 1 1 d . . .
H21A H 0.5048 -0.1181 0.2605 0.040 Uiso 1 1 calc R . .
H21B H 0.5094 -0.0262 0.3869 0.040 Uiso 1 1 calc R . .
C22 C 0.7002(3) -0.0694(2) 0.4095(2) 0.0284(5) Uani 1 1 d . . .
O3 O 0.74350(19) -0.0830(2) 0.51946(16) 0.0403(4) Uani 1 1 d . . .
O4 O 0.7904(2) -0.0236(2) 0.34281(17) 0.0423(4) Uani 1 1 d . . .
C1 C 0.3098(3) 0.0996(3) 0.2081(3) 0.0411(6) Uani 1 1 d . . .
H1A H 0.3109 0.0769 0.2888 0.062 Uiso 1 1 calc R . .
H1B H 0.4116 0.1792 0.2168 0.062 Uiso 1 1 calc R . .
H1C H 0.2919 0.0173 0.1448 0.062 Uiso 1 1 calc R . .
C2 C 0.1787(3) 0.1389(2) 0.1678(2) 0.0271(5) Uani 1 1 d . . .
N1 N 0.0668(2) 0.12730(19) 0.22514(17) 0.0260(4) Uani 1 1 d . . .
C3 C -0.0292(3) 0.1792(2) 0.1572(2) 0.0262(5) Uani 1 1 d . . .
C8 C 0.0304(3) 0.2225(2) 0.0581(2) 0.0284(5) Uani 1 1 d . . .
N2 N 0.1614(2) 0.1950(2) 0.06619(17) 0.0283(4) Uani 1 1 d . . .
C9 C 0.2517(3) 0.2104(2) -0.0271(2) 0.0336(6) Uani 1 1 d . . .
H9A H 0.1756 0.1762 -0.1124 0.040 Uiso 1 1 calc R . .
H9B H 0.3036 0.1488 -0.0218 0.040 Uiso 1 1 calc R . .
C10 C 0.3790(3) 0.3623(2) -0.0101(2) 0.0273(5) Uani 1 1 d . . .
C11 C 0.4405(3) 0.4719(3) 0.0999(2) 0.0461(7) Uani 1 1 d . . .
H11 H 0.4012 0.4549 0.1689 0.055 Uiso 1 1 calc R . .
C7 C -0.0381(3) 0.2816(3) -0.0253(2) 0.0429(7) Uani 1 1 d . . .
H7 H 0.0027 0.3102 -0.0911 0.051 Uiso 1 1 calc R . .
C6 C -0.1686(4) 0.2958(3) -0.0060(3) 0.0483(7) Uani 1 1 d . . .
H6 H -0.2166 0.3363 -0.0592 0.058 Uiso 1 1 calc R . .
C5 C -0.2310(3) 0.2512(3) 0.0912(3) 0.0445(7) Uani 1 1 d . . .
H5 H -0.3206 0.2613 0.1007 0.053 Uiso 1 1 calc R . .
C4 C -0.1635(3) 0.1922(3) 0.1740(2) 0.0357(6) Uani 1 1 d . . .
H4 H -0.2062 0.1622 0.2386 0.043 Uiso 1 1 calc R . .
C12 C 0.4397(3) 0.3922(3) -0.1099(2) 0.0445(7) Uani 1 1 d . . .
H12 H 0.3997 0.3199 -0.1857 0.053 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
O3 Zn1 O2 89.62(9) 2_656 2_556
O3 Zn1 O4 155.12(7) 2_656 1_455
O2 Zn1 O4 88.40(9) 2_556 1_455
O3 Zn1 N1 104.77(8) 2_656 .
O2 Zn1 N1 100.66(7) 2_556 .
O4 Zn1 N1 99.96(8) 1_455 .
O3 Zn1 O1 86.76(8) 2_656 .
O2 Zn1 O1 155.58(7) 2_556 .
O4 Zn1 O1 84.89(8) 1_455 .
N1 Zn1 O1 103.62(7) . .
O3 Zn1 Zn1 78.98(6) 2_656 2_556
O2 Zn1 Zn1 75.91(5) 2_556 2_556
O4 Zn1 Zn1 76.49(6) 1_455 2_556
N1 Zn1 Zn1 175.02(5) . 2_556
O1 Zn1 Zn1 79.69(5) . 2_556
C13 C14 C15 110.70(18) . .
C13 C14 H14A 109.5 . .
C15 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
C15 C14 H14B 109.5 . .
H14A C14 H14B 108.1 . .
C13 O1 Zn1 126.03(15) . .
O2 C13 O1 125.2(2) . .
O2 C13 C14 117.5(2) . .
O1 C13 C14 117.3(2) . .
C13 O2 Zn1 132.60(15) . 2_556
C16 C15 C20 118.2(2) . .
C16 C15 C14 120.3(2) . .
C20 C15 C14 121.6(2) . .
C17 C16 C15 120.2(2) . .
C17 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
C16 C17 C18 120.8(2) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C19 C20 C15 122.4(2) . .
C19 C20 H20 118.8 . .
C15 C20 H20 118.8 . .
C20 C19 C18 118.4(2) . .
C20 C19 C21 117.6(2) . .
C18 C19 C21 123.9(2) . .
C19 C18 C17 120.0(2) . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C22 C21 C19 117.51(19) . .
C22 C21 H21A 107.9 . .
C19 C21 H21A 107.9 . .
C22 C21 H21B 107.9 . .
C19 C21 H21B 107.9 . .
H21A C21 H21B 107.2 . .
O4 C22 O3 125.6(2) . .
O4 C22 C21 116.0(2) . .
O3 C22 C21 118.3(2) . .
C22 O3 Zn1 127.68(16) . 2_656
C22 O4 Zn1 130.80(16) . 1_655
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 . .
N1 C2 N2 111.8(2) . .
N1 C2 C1 125.5(2) . .
N2 C2 C1 122.7(2) . .
C2 N1 C3 106.07(18) . .
C2 N1 Zn1 128.86(15) . .
C3 N1 Zn1 125.06(14) . .
C4 C3 C8 120.1(2) . .
C4 C3 N1 131.3(2) . .
C8 C3 N1 108.62(19) . .
N2 C8 C7 131.6(2) . .
N2 C8 C3 106.15(19) . .
C7 C8 C3 122.3(2) . .
C2 N2 C8 107.39(18) . .
C2 N2 C9 127.3(2) . .
C8 N2 C9 125.04(19) . .
N2 C9 C10 115.01(19) . .
N2 C9 H9A 108.5 . .
C10 C9 H9A 108.5 . .
N2 C9 H9B 108.5 . .
C10 C9 H9B 108.5 . .
H9A C9 H9B 107.5 . .
C11 C10 C12 117.6(2) . .
C11 C10 C9 124.2(2) . .
C12 C10 C9 118.2(2) . .
C10 C11 C12 121.0(2) . 2_665
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 2_665 .
C6 C7 C8 116.8(2) . .
C6 C7 H7 121.6 . .
C8 C7 H7 121.6 . .
C7 C6 C5 121.6(2) . .
C7 C6 H6 119.2 . .
C5 C6 H6 119.2 . .
C4 C5 C6 121.8(2) . .
C4 C5 H5 119.1 . .
C6 C5 H5 119.1 . .
C5 C4 C3 117.5(2) . .
C5 C4 H4 121.3 . .
C3 C4 H4 121.3 . .
C10 C12 C11 121.3(2) . 2_665
C10 C12 H12 119.3 . .
C11 C12 H12 119.3 2_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 2.0344(18) 2_656
Zn1 O2 2.0353(18) 2_556
Zn1 O4 2.0444(18) 1_455
Zn1 N1 2.0471(18) .
Zn1 O1 2.0570(17) .
Zn1 Zn1 3.0851(9) 2_556
C14 C13 1.517(3) .
C14 C15 1.523(3) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
O1 C13 1.255(3) .
C13 O2 1.249(3) .
O2 Zn1 2.0353(18) 2_556
C15 C16 1.388(3) .
C15 C20 1.391(3) .
C16 C17 1.380(3) .
C16 H16 0.9300 .
C17 C18 1.388(4) .
C17 H17 0.9300 .
C20 C19 1.385(3) .
C20 H20 0.9300 .
C19 C18 1.389(3) .
C19 C21 1.516(3) .
C18 H18 0.9300 .
C21 C22 1.509(3) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 O4 1.248(3) .
C22 O3 1.252(3) .
O3 Zn1 2.0344(18) 2_656
O4 Zn1 2.0444(18) 1_655
C1 C2 1.480(3) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 N1 1.328(3) .
C2 N2 1.361(3) .
N1 C3 1.400(3) .
C3 C4 1.392(3) .
C3 C8 1.394(3) .
C8 N2 1.385(3) .
C8 C7 1.390(3) .
N2 C9 1.468(3) .
C9 C10 1.513(3) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.372(3) .
C10 C12 1.374(3) .
C11 C12 1.387(3) 2_665
C11 H11 0.9300 .
C7 C6 1.371(4) .
C7 H7 0.9300 .
C6 C5 1.390(4) .
C6 H6 0.9300 .
C5 C4 1.379(3) .
C5 H5 0.9300 .
C4 H4 0.9300 .
C12 C11 1.387(3) 2_665
C12 H12 0.9300 .
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
O3 Zn1 O1 C13 73.71(18) 2_656 . . .
O2 Zn1 O1 C13 -8.2(3) 2_556 . . .
O4 Zn1 O1 C13 -82.83(18) 1_455 . . .
N1 Zn1 O1 C13 178.13(17) . . . .
Zn1 Zn1 O1 C13 -5.67(17) 2_556 . . .
Zn1 O1 C13 O2 10.2(3) . . . .
Zn1 O1 C13 C14 -167.28(14) . . . .
C15 C14 C13 O2 -95.7(2) . . . .
C15 C14 C13 O1 82.0(2) . . . .
O1 C13 O2 Zn1 -8.9(4) . . . 2_556
C14 C13 O2 Zn1 168.49(16) . . . 2_556
C13 C14 C15 C16 141.4(2) . . . .
C13 C14 C15 C20 -39.0(3) . . . .
C20 C15 C16 C17 -0.8(3) . . . .
C14 C15 C16 C17 178.9(2) . . . .
C15 C16 C17 C18 0.6(4) . . . .
C16 C15 C20 C19 0.6(3) . . . .
C14 C15 C20 C19 -179.0(2) . . . .
C15 C20 C19 C18 -0.2(3) . . . .
C15 C20 C19 C21 176.5(2) . . . .
C20 C19 C18 C17 0.0(4) . . . .
C21 C19 C18 C17 -176.5(2) . . . .
C16 C17 C18 C19 -0.1(4) . . . .
C20 C19 C21 C22 163.3(2) . . . .
C18 C19 C21 C22 -20.3(3) . . . .
C19 C21 C22 O4 140.0(2) . . . .
C19 C21 C22 O3 -41.5(3) . . . .
O4 C22 O3 Zn1 -5.2(4) . . . 2_656
C21 C22 O3 Zn1 176.52(16) . . . 2_656
O3 C22 O4 Zn1 -2.1(4) . . . 1_655
C21 C22 O4 Zn1 176.29(16) . . . 1_655
N2 C2 N1 C3 -0.2(2) . . . .
C1 C2 N1 C3 178.7(2) . . . .
N2 C2 N1 Zn1 -179.94(14) . . . .
C1 C2 N1 Zn1 -1.1(3) . . . .
O3 Zn1 N1 C2 25.6(2) 2_656 . . .
O2 Zn1 N1 C2 118.0(2) 2_556 . . .
O4 Zn1 N1 C2 -151.75(19) 1_455 . . .
O1 Zn1 N1 C2 -64.6(2) . . . .
O3 Zn1 N1 C3 -154.14(17) 2_656 . . .
O2 Zn1 N1 C3 -61.70(18) 2_556 . . .
O4 Zn1 N1 C3 28.54(18) 1_455 . . .
O1 Zn1 N1 C3 115.65(17) . . . .
C2 N1 C3 C4 179.8(2) . . . .
Zn1 N1 C3 C4 -0.5(3) . . . .
C2 N1 C3 C8 -0.3(2) . . . .
Zn1 N1 C3 C8 179.51(14) . . . .
C4 C3 C8 N2 -179.4(2) . . . .
N1 C3 C8 N2 0.6(2) . . . .
C4 C3 C8 C7 1.1(4) . . . .
N1 C3 C8 C7 -178.8(2) . . . .
N1 C2 N2 C8 0.6(3) . . . .
C1 C2 N2 C8 -178.4(2) . . . .
N1 C2 N2 C9 -173.55(19) . . . .
C1 C2 N2 C9 7.5(4) . . . .
C7 C8 N2 C2 178.7(2) . . . .
C3 C8 N2 C2 -0.7(2) . . . .
C7 C8 N2 C9 -7.1(4) . . . .
C3 C8 N2 C9 173.59(19) . . . .
C2 N2 C9 C10 -104.7(3) . . . .
C8 N2 C9 C10 82.2(3) . . . .
N2 C9 C10 C11 17.3(4) . . . .
N2 C9 C10 C12 -164.1(2) . . . .
C12 C10 C11 C12 -0.3(5) . . . 2_665
C9 C10 C11 C12 178.3(3) . . . 2_665
N2 C8 C7 C6 -179.3(2) . . . .
C3 C8 C7 C6 0.0(4) . . . .
C8 C7 C6 C5 -1.0(4) . . . .
C7 C6 C5 C4 0.9(4) . . . .
C6 C5 C4 C3 0.3(4) . . . .
C8 C3 C4 C5 -1.2(4) . . . .
N1 C3 C4 C5 178.8(2) . . . .
C11 C10 C12 C11 0.3(5) . . . 2_665
C9 C10 C12 C11 -178.4(3) . . . 2_665
