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#$Date: 2022-10-20 12:14:29 +0300 (Thu, 20 Oct 2022) $
#$Revision: 278657 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/59/8105908.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_8105908
loop_
_publ_author_name
'Xu, Bo-Tao'
'Mao, Ze-Jun'
'He, Li-Xiang'
'Guo, Sheng-Cong'
'Zhang, Guo-Dong'
_publ_section_title
;
 Crystal structure of
 poly[(μ2-1,1′-(oxybis(4,1-phenylene)bis(1H-imidazole)-κ2N,N′)(μ2-1,3-benzenecarboxylato-κ3
 O,O′:O′′)zinc(II)] dihydrate, C26H22N4O7Zn
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              973
_journal_page_last               974
_journal_paper_doi               10.1515/ncrs-2019-0191
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C26 H18 N4 O5 Zn, 2(H2 O)'
_chemical_formula_sum            'C26 H22 N4 O7 Zn'
_chemical_formula_weight         567.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 103.376(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1134(4)
_cell_length_b                   16.0238(7)
_cell_length_c                   17.8763(7)
_cell_measurement_reflns_used    13277
_cell_measurement_temperature    130(3)
_cell_measurement_theta_max      28.0570
_cell_measurement_theta_min      3.3330
_cell_volume                     2539.7(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      130(3)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   35.00   60.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -99.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega  -51.00   -2.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -57.0000 -150.0000 49

#__ type_ start__ end____ width___ exp.time_
  3 omega  -55.00   50.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -19.0000  -90.0000 105

#__ type_ start__ end____ width___ exp.time_
  4 omega   -3.00   69.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   57.0000  -60.0000 72

#__ type_ start__ end____ width___ exp.time_
  5 omega  -12.00   56.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -99.0000 -180.0000 68

#__ type_ start__ end____ width___ exp.time_
  6 omega   20.00   46.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185   57.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega  -36.00  -10.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185   57.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega  -83.00    1.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  -77.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
  9 omega  -13.00   15.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  -86.0000  -70.0000 28
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0077646000
_diffrn_orient_matrix_UB_12      0.0174290000
_diffrn_orient_matrix_UB_13      -0.0283753000
_diffrn_orient_matrix_UB_21      -0.0468856000
_diffrn_orient_matrix_UB_22      -0.0048719000
_diffrn_orient_matrix_UB_23      0.0057256000
_diffrn_orient_matrix_UB_31      -0.0161771000
_diffrn_orient_matrix_UB_32      0.0348276000
_diffrn_orient_matrix_UB_33      0.0144895000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39449
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         3.084
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         5816
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0354P)²+1.2272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0990
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4311
_reflns_number_total             5816
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0191_suppl.cif
_cod_data_source_block           shelx
_cod_database_code               8105908
_chemical_oxdiff_formula         'C Zn'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.870
_shelx_estimated_absorpt_t_min   0.763
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
O1B \\sim O1A \\sim C1 \\sim C10: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Sof(O1B)=1-FVAR(1)
 Sof(O1A)=FVAR(1)
4.a Free rotating group:
 O6(H6A,H6B), O7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23),
  C25(H25)
;
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.72498(3) 0.61683(2) 0.21061(2) 0.04372(10) Uani 1 1 d . . . . .
O1B O -0.2265(10) 0.8226(11) -0.0412(5) 0.071(2) Uani 0.64(3) 1 d . U P A 2
O1A O -0.198(2) 0.8557(16) -0.0411(9) 0.073(3) Uani 0.36(3) 1 d . U P A 1
O2 O 0.8947(2) 0.56790(11) 0.17520(12) 0.0571(5) Uani 1 1 d . . . . .
O3 O 0.7786(2) 0.44453(13) 0.16023(13) 0.0653(6) Uani 1 1 d . . . . .
O4 O 1.1878(2) 0.22390(11) 0.25052(11) 0.0533(5) Uani 1 1 d . . . . .
O5 O 1.4101(2) 0.23970(13) 0.22231(12) 0.0623(5) Uani 1 1 d . . . . .
N1 N -0.6983(3) 1.04238(15) 0.20429(14) 0.0552(6) Uani 1 1 d . . . . .
N2 N -0.6043(3) 0.96479(15) 0.12571(15) 0.0572(6) Uani 1 1 d . . . . .
N3 N 0.3343(2) 0.67437(13) 0.05063(12) 0.0447(5) Uani 1 1 d . . . . .
N4 N 0.5508(2) 0.63327(14) 0.12200(13) 0.0491(5) Uani 1 1 d . . . . .
C1 C -0.3079(4) 0.8629(2) 0.00555(18) 0.0712(9) Uani 1 1 d . U . . .
C2 C -0.2525(4) 0.9058(3) 0.0724(2) 0.1019(15) Uani 1 1 d . . . . .
H2 H -0.146824 0.913037 0.090549 0.122 Uiso 1 1 calc R . . . .
C3 C -0.3501(4) 0.9385(3) 0.1134(2) 0.0879(13) Uani 1 1 d . . . . .
H3 H -0.311850 0.966399 0.160722 0.105 Uiso 1 1 calc R . . . .
C4 C -0.5005(4) 0.93041(18) 0.08562(18) 0.0560(7) Uani 1 1 d . . . . .
C5 C -0.5559(4) 0.8892(2) 0.0168(2) 0.0683(9) Uani 1 1 d . . . . .
H5 H -0.661623 0.884803 -0.003307 0.082 Uiso 1 1 calc R . . . .
C6 C -0.4578(4) 0.8546(2) -0.0225(2) 0.0671(8) Uani 1 1 d . . . . .
H6 H -0.495334 0.825041 -0.069058 0.081 Uiso 1 1 calc R . . . .
C7 C -0.7541(4) 0.9445(3) 0.1151(2) 0.0857(12) Uani 1 1 d . . . . .
H7 H -0.808048 0.904471 0.080102 0.103 Uiso 1 1 calc R . . . .
C8 C -0.8089(4) 0.9918(3) 0.1636(2) 0.0847(12) Uani 1 1 d . . . . .
H8 H -0.910176 0.990502 0.168985 0.102 Uiso 1 1 calc R . . . .
C9 C -0.5772(3) 1.02479(17) 0.18004(17) 0.0536(7) Uani 1 1 d . . . . .
H9 H -0.482096 1.050955 0.198357 0.064 Uiso 1 1 calc R . . . .
C10 C -0.0805(3) 0.7960(2) -0.01229(17) 0.0650(8) Uani 1 1 d . U . . .
C11 C -0.0407(3) 0.7575(2) 0.05788(18) 0.0640(8) Uani 1 1 d . . . . .
H11 H -0.106982 0.758151 0.091816 0.077 Uiso 1 1 calc R . . . .
C12 C 0.0965(3) 0.71794(18) 0.07851(16) 0.0527(7) Uani 1 1 d . . . . .
H12 H 0.126383 0.692268 0.127582 0.063 Uiso 1 1 calc R . . . .
C13 C 0.1905(3) 0.71523(16) 0.02897(14) 0.0436(6) Uani 1 1 d . . . . .
C14 C 0.1497(3) 0.75301(18) -0.04217(15) 0.0502(7) Uani 1 1 d . . . . .
H14 H 0.214745 0.750801 -0.076694 0.060 Uiso 1 1 calc R . . . .
C15 C 0.0144(3) 0.7937(2) -0.06229(16) 0.0589(8) Uani 1 1 d . . . . .
H15 H -0.014402 0.820490 -0.110883 0.071 Uiso 1 1 calc R . . . .
C16 C 0.4260(3) 0.67430(17) 0.12114(15) 0.0491(7) Uani 1 1 d . . . . .
H16 H 0.403418 0.700585 0.164779 0.059 Uiso 1 1 calc R . . . .
C17 C 0.5392(3) 0.60610(19) 0.04809(16) 0.0551(7) Uani 1 1 d . . . . .
H17 H 0.613339 0.574458 0.030976 0.066 Uiso 1 1 calc R . . . .
C18 C 0.4073(3) 0.63108(18) 0.00381(16) 0.0549(7) Uani 1 1 d . . . . .
H18 H 0.371170 0.620828 -0.049634 0.066 Uiso 1 1 calc R . . . .
C19 C 0.8900(3) 0.48879(17) 0.16214(16) 0.0506(7) Uani 1 1 d . . . . .
C20 C 1.0342(3) 0.45187(16) 0.15294(16) 0.0506(7) Uani 1 1 d . . . . .
C21 C 1.1231(4) 0.49422(19) 0.1121(2) 0.0722(10) Uani 1 1 d . . . . .
H21 H 1.089159 0.545839 0.088131 0.087 Uiso 1 1 calc R . . . .
C22 C 1.2604(5) 0.4622(2) 0.1060(3) 0.0902(13) Uani 1 1 d . . . . .
H22 H 1.319338 0.491063 0.076939 0.108 Uiso 1 1 calc R . . . .
C23 C 1.3123(4) 0.3880(2) 0.1422(2) 0.0742(10) Uani 1 1 d . . . . .
H23 H 1.408144 0.366836 0.139194 0.089 Uiso 1 1 calc R . . . .
C24 C 1.2247(3) 0.34457(17) 0.18268(16) 0.0500(7) Uani 1 1 d . . . . .
C25 C 1.0855(3) 0.37625(16) 0.18707(15) 0.0477(6) Uani 1 1 d . . . . .
H25 H 1.024226 0.345778 0.213821 0.057 Uiso 1 1 calc R . . . .
C26 C 1.2812(3) 0.26454(17) 0.22092(16) 0.0496(6) Uani 1 1 d . . . . .
O6 O 0.3042(3) 0.77922(17) 0.2960(2) 0.0960(9) Uani 1 1 d . . . . .
H6A H 0.391797 0.772763 0.287862 0.144 Uiso 1 1 d G . . . .
H6B H 0.292713 0.829829 0.307714 0.144 Uiso 1 1 d G . . . .
O7 O 0.1999(4) 0.61475(19) 0.2821(2) 0.1144(10) Uani 1 1 d . . . . .
H7A H 0.217764 0.666834 0.286066 0.172 Uiso 1 1 d G . . . .
H7B H 0.111608 0.606756 0.254650 0.172 Uiso 1 1 d G . . . .
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
O2 Zn1 N1 104.56(9) . 2_545
O2 Zn1 N4 109.88(9) . .
O4 Zn1 O2 100.34(8) 2_755 .
O4 Zn1 N1 111.50(9) 2_755 2_545
O4 Zn1 N4 110.65(9) 2_755 .
N4 Zn1 N1 118.22(10) . 2_545
C10 O1B C1 121.2(6) . .
C10 O1A C1 113.8(13) . .
C19 O2 Zn1 117.09(18) . .
C26 O4 Zn1 109.89(17) . 2_745
C8 N1 Zn1 123.9(2) . 2
C9 N1 Zn1 130.1(2) . 2
C9 N1 C8 105.7(3) . .
C7 N2 C4 126.5(3) . .
C9 N2 C4 127.3(3) . .
C9 N2 C7 106.2(3) . .
C16 N3 C13 125.8(2) . .
C16 N3 C18 106.8(2) . .
C18 N3 C13 127.4(2) . .
C16 N4 Zn1 127.44(19) . .
C16 N4 C17 105.9(2) . .
C17 N4 Zn1 126.59(19) . .
C2 C1 O1B 127.9(5) . .
C2 C1 O1A 112.2(10) . .
C6 C1 O1B 111.3(5) . .
C6 C1 O1A 123.7(8) . .
C6 C1 C2 120.7(3) . .
C1 C2 C3 120.1(3) . .
C4 C3 C2 119.5(3) . .
C3 C4 N2 120.9(3) . .
C3 C4 C5 120.1(3) . .
C5 C4 N2 118.9(3) . .
C6 C5 C4 120.0(3) . .
C1 C6 C5 119.5(3) . .
C8 C7 N2 106.6(3) . .
C7 C8 N1 110.0(3) . .
N1 C9 N2 111.4(3) . .
O1B C10 C15 117.4(5) . .
C11 C10 O1B 120.7(6) . .
C11 C10 O1A 130.2(8) . .
C11 C10 C15 120.5(3) . .
C15 C10 O1A 108.2(8) . .
C10 C11 C12 119.0(3) . .
C13 C12 C11 120.5(3) . .
C12 C13 N3 120.6(2) . .
C12 C13 C14 120.5(3) . .
C14 C13 N3 118.9(2) . .
C15 C14 C13 119.1(3) . .
C14 C15 C10 120.3(3) . .
N4 C16 N3 111.2(2) . .
C18 C17 N4 109.4(2) . .
C17 C18 N3 106.6(2) . .
O2 C19 C20 114.8(3) . .
O3 C19 O2 124.3(3) . .
O3 C19 C20 120.8(3) . .
C21 C20 C19 120.2(3) . .
C21 C20 C25 118.7(3) . .
C25 C20 C19 121.0(3) . .
C22 C21 C20 120.7(3) . .
C21 C22 C23 120.1(3) . .
C24 C23 C22 120.1(3) . .
C23 C24 C25 119.5(3) . .
C23 C24 C26 119.6(3) . .
C25 C24 C26 120.9(2) . .
C24 C25 C20 121.0(3) . .
O4 C26 C24 115.9(2) . .
O5 C26 O4 123.2(3) . .
O5 C26 C24 120.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.9652(18) .
Zn1 O4 1.9499(18) 2_755
Zn1 N1 1.992(2) 2_545
Zn1 N4 1.984(2) .
O1B C1 1.397(9) .
O1B C10 1.379(8) .
O1A C1 1.449(18) .
O1A C10 1.438(14) .
O2 C19 1.288(3) .
O3 C19 1.233(3) .
O4 C26 1.279(3) .
O5 C26 1.235(3) .
N1 C8 1.365(4) .
N1 C9 1.307(4) .
N2 C4 1.424(4) .
N2 C7 1.373(4) .
N2 C9 1.348(4) .
N3 C13 1.436(3) .
N3 C16 1.341(3) .
N3 C18 1.371(3) .
N4 C16 1.311(3) .
N4 C17 1.372(3) .
C1 C2 1.369(5) .
C1 C6 1.349(5) .
C2 C3 1.379(5) .
C3 C4 1.351(5) .
C4 C5 1.385(4) .
C5 C6 1.374(4) .
C7 C8 1.332(5) .
C10 C11 1.369(4) .
C10 C15 1.381(4) .
C11 C12 1.374(4) .
C12 C13 1.367(4) .
C13 C14 1.380(4) .
C14 C15 1.367(4) .
C17 C18 1.339(4) .
C19 C20 1.485(4) .
C20 C21 1.386(4) .
C20 C25 1.388(4) .
C21 C22 1.380(5) .
C22 C23 1.383(5) .
C23 C24 1.383(4) .
C24 C25 1.386(4) .
C24 C26 1.488(4) .
