#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:49:33 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262593 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/20/7242044.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_7242044
loop_
_publ_author_name
'Shi, Yong-Sheng'
'Yu, Qiang'
'Zhang, Jian-Wei'
'Cui, Guang-Hua'
_publ_section_title
;
 Four dual-functional luminescent Zn(ii)-MOFs based on
 1,2,4,5-benzenetetracarboxylic acid with pyridylbenzimidazole ligands for
 detection of iron(iii) ions and acetylacetone
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1604
_journal_page_last               1615
_journal_paper_doi               10.1039/D0CE01619E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C27 H16 N3 O8 Zn2, H2 O'
_chemical_formula_sum            'C27 H18 N3 O9 Zn2'
_chemical_formula_weight         659.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-09-23
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-26 deposited with the CCDC.	2021-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                105.021(2)
_cell_angle_beta                 101.269(2)
_cell_angle_gamma                105.692(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4780(2)
_cell_length_b                   11.9324(3)
_cell_length_c                   13.6431(3)
_cell_measurement_reflns_used    4688
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.2
_cell_measurement_theta_min      2.35
_cell_volume                     1229.90(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35757
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.567
_diffrn_reflns_theta_min         2.031
_exptl_absorpt_coefficient_mu    2.015
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourlee
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_description       block
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.907
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         7205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0485
_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)+(0.0764P)²+0.6074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1428
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5117
_reflns_number_total             7205
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01619e2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7242042--7242045.cif.'
_cod_database_code               7242044
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O9(H9a,H9b)
2.b Secondary CH2 refined with riding coordinates:
 C24(H24a,H24b), C16(H16a,H16b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C27(H27), C26(H26), C20(H20), C14(H14), C15(H15), C23(H23),
 C11(H11), C12(H12), C21(H21), C22(H22)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Zn2 Zn 0.67032(5) 0.24483(3) 0.72540(3) 0.02578(11) Uani 1 1 d . . . . .
Zn1 Zn 0.59681(5) 0.78017(4) 0.57482(3) 0.03209(12) Uani 1 1 d . . . . .
O4 O 0.7932(3) 0.3784(2) 0.68087(18) 0.0330(5) Uani 1 1 d . . . . .
O7 O 0.1718(3) -0.1551(2) 0.3077(2) 0.0380(6) Uani 1 1 d . . . . .
O6 O 0.4643(3) 0.1319(2) 0.5278(2) 0.0369(6) Uani 1 1 d . . . . .
O1 O 0.7726(3) 0.7209(2) 0.5293(2) 0.0415(6) Uani 1 1 d . . . . .
O3 O 0.5923(3) 0.3860(2) 0.5526(2) 0.0360(5) Uani 1 1 d . . . . .
O8 O 0.2718(4) 0.0397(2) 0.3179(2) 0.0467(7) Uani 1 1 d . . . . .
O2 O 0.7843(4) 0.6562(3) 0.6679(2) 0.0483(7) Uani 1 1 d . . . . .
O5 O 0.4311(3) 0.1295(3) 0.6826(2) 0.0484(7) Uani 1 1 d . . . . .
N3 N 0.2798(3) 0.6753(2) 1.1177(2) 0.0252(5) Uani 1 1 d . . . . .
N2 N 0.1699(3) 0.6318(2) 0.9449(2) 0.0264(5) Uani 1 1 d . . . . .
N1 N 0.4507(4) 0.7461(3) 0.6706(2) 0.0312(6) Uani 1 1 d . . . . .
C4 C 0.8814(4) 0.4594(3) 0.5530(2) 0.0235(6) Uani 1 1 d . . . . .
C2 C 0.9072(4) 0.5735(3) 0.5366(2) 0.0238(6) Uani 1 1 d . . . . .
C3 C 1.0232(4) 0.6123(3) 0.4838(2) 0.0261(6) Uani 1 1 d . . . . .
H3 H 1.038031 0.687569 0.472527 0.031 Uiso 1 1 calc R . . . .
C17 C 0.2252(4) 0.7184(3) 1.0424(2) 0.0255(6) Uani 1 1 d . . . . .
C25 C 0.3701(4) 0.9259(3) 1.0291(2) 0.0280(6) Uani 1 1 d . . . . .
C5 C 0.7431(4) 0.4050(3) 0.5989(2) 0.0252(6) Uani 1 1 d . . . . .
C8 C 0.0990(4) -0.0168(3) 0.4303(2) 0.0255(6) Uani 1 1 d . . . . .
C7 C 0.1792(4) 0.0469(3) 0.5385(3) 0.0262(6) Uani 1 1 d . . . . .
C9 C -0.0778(4) -0.0623(3) 0.3942(2) 0.0285(6) Uani 1 1 d . . . . .
H9 H -0.130295 -0.104604 0.322419 0.034 Uiso 1 1 calc R . . . .
C19 C 0.2612(4) 0.5531(3) 1.0670(2) 0.0264(6) Uani 1 1 d . . . . .
C1 C 0.8134(4) 0.6552(3) 0.5817(3) 0.0315(7) Uani 1 1 d . . . . .
C10 C 0.1928(4) -0.0439(3) 0.3478(3) 0.0297(7) Uani 1 1 d . . . . .
C18 C 0.1907(4) 0.5242(3) 0.9581(2) 0.0270(6) Uani 1 1 d . . . . .
C6 C 0.3703(4) 0.1057(3) 0.5849(3) 0.0305(7) Uani 1 1 d . . . . .
C27 C 0.6523(5) 0.9769(3) 1.0039(3) 0.0338(7) Uani 1 1 d . . . . .
H27 H 0.754122 0.960654 1.007005 0.041 Uiso 1 1 calc R . . . .
C24 C 0.2277(5) 0.8484(3) 1.0607(3) 0.0320(7) Uani 1 1 d . . . . .
H24A H 0.240847 0.886935 1.135168 0.038 Uiso 1 1 calc R . . . .
H24B H 0.118759 0.846899 1.020612 0.038 Uiso 1 1 calc R . . . .
C26 C 0.5225(5) 0.9042(3) 1.0321(3) 0.0352(8) Uani 1 1 d . . . . .
H26 H 0.538840 0.839317 1.053562 0.042 Uiso 1 1 calc R . . . .
C13 C 0.2230(4) 0.6833(3) 0.7859(3) 0.0324(7) Uani 1 1 d . . . . .
C20 C 0.2994(5) 0.4649(3) 1.1077(3) 0.0383(8) Uani 1 1 d . . . . .
H20 H 0.346553 0.483094 1.179829 0.046 Uiso 1 1 calc R . . . .
C14 C 0.2503(5) 0.7916(3) 0.7633(3) 0.0370(8) Uani 1 1 d . . . . .
H14 H 0.190900 0.844036 0.784848 0.044 Uiso 1 1 calc R . . . .
C15 C 0.3678(5) 0.8218(3) 0.7077(3) 0.0374(8) Uani 1 1 d . . . . .
H15 H 0.389721 0.897116 0.695839 0.045 Uiso 1 1 calc R . . . .
C16 C 0.0937(5) 0.6461(4) 0.8444(3) 0.0358(8) Uani 1 1 d . . . . .
H16A H 0.039420 0.708057 0.858680 0.043 Uiso 1 1 calc R . . . .
H16B H 0.005667 0.568729 0.799327 0.043 Uiso 1 1 calc R . . . .
C23 C 0.1508(5) 0.4069(3) 0.8863(3) 0.0377(8) Uani 1 1 d . . . . .
H23 H 0.099106 0.387157 0.814483 0.045 Uiso 1 1 calc R . . . .
C11 C 0.4204(5) 0.6393(4) 0.6906(3) 0.0429(9) Uani 1 1 d . . . . .
H11 H 0.474649 0.585094 0.664152 0.051 Uiso 1 1 calc R . . . .
O9 O 0.9024(7) 0.8744(5) 0.8459(3) 0.0968(15) Uani 1 1 d . . . . .
H9A H 0.937179 0.842772 0.794701 0.145 Uiso 1 1 d G . . . .
H9B H 0.859519 0.924369 0.826160 0.145 Uiso 1 1 d G . . . .
C12 C 0.3110(5) 0.6072(4) 0.7493(3) 0.0447(9) Uani 1 1 d . . . . .
H12 H 0.296528 0.533956 0.764329 0.054 Uiso 1 1 calc R . . . .
C21 C 0.2642(6) 0.3487(4) 1.0361(3) 0.0477(10) Uani 1 1 d . . . . .
H21 H 0.288851 0.287678 1.060505 0.057 Uiso 1 1 calc R . . . .
C22 C 0.1924(6) 0.3220(3) 0.9280(3) 0.0484(10) Uani 1 1 d . . . . .
H22 H 0.171768 0.243373 0.882235 0.058 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
_geom_angle_publ_flag
O4 Zn2 O7 90.62(11) . 2_656 ?
O4 Zn2 O5 135.60(11) . . ?
O4 Zn2 N3 103.38(10) . 2_667 ?
O7 Zn2 O5 111.11(12) 2_656 . ?
O7 Zn2 N3 111.60(11) 2_656 2_667 ?
O5 Zn2 N3 103.50(11) . 2_667 ?
O6 Zn1 O3 83.60(10) 2_666 2_666 ?
O6 Zn1 O8 83.95(11) 2_666 2_666 ?
O1 Zn1 O6 103.32(11) . 2_666 ?
O1 Zn1 O3 86.58(11) . 2_666 ?
O1 Zn1 O8 105.50(11) . 2_666 ?
O1 Zn1 N1 135.50(11) . . ?
O8 Zn1 O3 164.37(11) 2_666 2_666 ?
N1 Zn1 O6 119.88(11) . 2_666 ?
N1 Zn1 O3 88.00(11) . 2_666 ?
N1 Zn1 O8 90.03(11) . 2_666 ?
C5 O4 Zn2 127.9(2) . . ?
C10 O7 Zn2 133.0(2) . 2_656 ?
C6 O6 Zn1 120.4(2) . 2_666 ?
C1 O1 Zn1 110.1(2) . . ?
C5 O3 Zn1 129.6(2) . 2_666 ?
C10 O8 Zn1 120.8(2) . 2_666 ?
C6 O5 Zn2 107.7(2) . . ?
C17 N3 Zn2 126.8(2) . 2_667 ?
C17 N3 C19 106.4(3) . . ?
C19 N3 Zn2 125.5(2) . 2_667 ?
C17 N2 C18 107.2(3) . . ?
C17 N2 C16 126.6(3) . . ?
C18 N2 C16 126.1(3) . . ?
C15 N1 Zn1 122.2(2) . . ?
C11 N1 Zn1 119.6(2) . . ?
C11 N1 C15 117.9(3) . . ?
C2 C4 C5 122.8(3) . . ?
C3 C4 C2 118.6(3) 2_766 . ?
C3 C4 C5 118.3(3) 2_766 . ?
C4 C2 C1 119.2(3) . . ?
C3 C2 C4 120.1(3) . . ?
C3 C2 C1 120.6(3) . . ?
C2 C3 C4 121.2(3) . 2_766 ?
N3 C17 N2 112.0(3) . . ?
N3 C17 C24 124.7(3) . . ?
N2 C17 C24 123.2(3) . . ?
C27 C25 C24 119.3(3) 2_677 . ?
C26 C25 C27 118.3(3) . 2_677 ?
C26 C25 C24 122.5(3) . . ?
O4 C5 C4 115.6(3) . . ?
O3 C5 O4 125.7(3) . . ?
O3 C5 C4 118.7(3) . . ?
C7 C8 C10 124.5(3) . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 C10 116.3(3) . . ?
C8 C7 C6 123.3(3) . . ?
C9 C7 C8 118.5(3) 2_556 . ?
C9 C7 C6 118.1(3) 2_556 . ?
C8 C9 C7 122.3(3) . 2_556 ?
N3 C19 C18 108.6(3) . . ?
C20 C19 N3 130.8(3) . . ?
C20 C19 C18 120.6(3) . . ?
O1 C1 C2 116.5(3) . . ?
O2 C1 O1 124.4(3) . . ?
O2 C1 C2 119.2(3) . . ?
O7 C10 O8 124.1(3) . . ?
O7 C10 C8 114.6(3) . . ?
O8 C10 C8 121.0(3) . . ?
N2 C18 C19 105.7(3) . . ?
C23 C18 N2 131.9(3) . . ?
C23 C18 C19 122.3(3) . . ?
O6 C6 O5 121.5(3) . . ?
O6 C6 C7 120.8(3) . . ?
O5 C6 C7 117.7(3) . . ?
C26 C27 C25 120.0(3) . 2_677 ?
C17 C24 C25 113.2(3) . . ?
C25 C26 C27 121.7(3) . . ?
C14 C13 C16 120.8(3) . . ?
C14 C13 C12 117.9(3) . . ?
C12 C13 C16 121.2(3) . . ?
C21 C20 C19 117.3(4) . . ?
C13 C14 C15 119.3(3) . . ?
N1 C15 C14 122.4(3) . . ?
N2 C16 C13 113.1(3) . . ?
C22 C23 C18 116.0(4) . . ?
N1 C11 C12 122.0(4) . . ?
C11 C12 C13 120.3(4) . . ?
C20 C21 C22 121.0(4) . . ?
C23 C22 C21 122.8(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn2 O4 1.961(2) . ?
Zn2 O7 1.975(2) 2_656 ?
Zn2 O5 1.990(3) . ?
Zn2 N3 2.011(2) 2_667 ?
Zn1 O6 2.025(2) 2_666 ?
Zn1 O1 1.953(2) . ?
Zn1 O3 2.220(3) 2_666 ?
Zn1 O8 2.107(3) 2_666 ?
Zn1 N1 2.011(3) . ?
O4 C5 1.266(4) . ?
O7 C10 1.245(4) . ?
O6 C6 1.255(4) . ?
O1 C1 1.259(4) . ?
O3 C5 1.239(4) . ?
O8 C10 1.252(4) . ?
O2 C1 1.245(4) . ?
O5 C6 1.257(4) . ?
N3 C17 1.323(4) . ?
N3 C19 1.392(4) . ?
N2 C17 1.357(4) . ?
N2 C18 1.393(4) . ?
N2 C16 1.470(4) . ?
N1 C15 1.347(5) . ?
N1 C11 1.341(5) . ?
C4 C2 1.402(4) . ?
C4 C3 1.396(4) 2_766 ?
C4 C5 1.509(4) . ?
C2 C3 1.380(4) . ?
C2 C1 1.504(4) . ?
C17 C24 1.499(4) . ?
C25 C27 1.392(5) 2_677 ?
C25 C24 1.519(4) . ?
C25 C26 1.380(5) . ?
C8 C7 1.402(4) . ?
C8 C9 1.384(4) . ?
C8 C10 1.518(4) . ?
C7 C9 1.385(4) 2_556 ?
C7 C6 1.508(4) . ?
C19 C18 1.400(4) . ?
C19 C20 1.391(5) . ?
C18 C23 1.392(4) . ?
C27 C26 1.391(5) . ?
C13 C14 1.375(5) . ?
C13 C16 1.516(5) . ?
C13 C12 1.381(5) . ?
C20 C21 1.388(5) . ?
C14 C15 1.392(5) . ?
C23 C22 1.374(6) . ?
C11 C12 1.380(5) . ?
C21 C22 1.396(6) . ?
