#------------------------------------------------------------------------------
#$Date: 2021-03-05 02:49:33 +0100 (vie 05 de mar de 2021) $
#$Revision: 262593 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/20/7242045.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_7242045
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         'C20 H15 N3 O4 Zn, 1.5(H O)'
_chemical_formula_sum            'C20 H17.5 N3 O5.5 Zn'
_chemical_formula_weight         453.24
_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     dual
_audit_creation_date             2020-10-30
_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                99.388(2)
_cell_angle_beta                 96.1840(10)
_cell_angle_gamma                101.9350(10)
_cell_formula_units_Z            2
_cell_length_a                   8.84390(10)
_cell_length_b                   10.2104(2)
_cell_length_c                   10.7211(2)
_cell_measurement_reflns_used    4062
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.12
_cell_measurement_theta_min      2.35
_cell_volume                     924.41(3)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.947
_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  0.0300
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26764
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.544
_diffrn_reflns_theta_min         2.077
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       block
_exptl_crystal_F_000             465
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0331
_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)+(0.0462P)²+0.1385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0887
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4395
_reflns_number_total             5385
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01619e2.cif
_cod_data_source_block           2_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7242042--7242045.cif.'
_cod_original_formula_sum        'C20 H17.50 N3 O5.50 Zn'
_cod_database_code               7242045
_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) groups
2. Others
 Fixed Sof: O6(0.5) H6(0.5)
3.a Free rotating group:
 O5(H5A), O6(H6)
3.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C7(H7A,H7B), C6(H6A,H6B)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C20(H20), C17(H17), C18(H18), C19(H19), C9(H9), C13(H13), C12(H12),
 C11(H11)
;
_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
Zn1 Zn 0.36221(2) 0.80597(2) 0.84707(2) 0.02588(7) Uani 1 1 d . . . . .
O3 O 0.69373(15) 1.19946(13) 0.98372(13) 0.0326(3) Uani 1 1 d . . . . .
O4 O 0.76541(16) 1.15757(14) 0.79302(13) 0.0364(3) Uani 1 1 d . . . . .
O2 O 0.65230(17) 0.71760(13) 0.93043(16) 0.0445(4) Uani 1 1 d . . . . .
O1 O 0.58223(15) 0.89534(13) 0.86758(15) 0.0393(3) Uani 1 1 d . . . . .
N1 N 0.26938(17) 0.62131(14) 0.73710(14) 0.0269(3) Uani 1 1 d . . . . .
N3 N 0.27489(17) -0.05201(14) 0.76419(14) 0.0269(3) Uani 1 1 d . . . . .
N2 N 0.16333(18) 0.40071(14) 0.66565(15) 0.0277(3) Uani 1 1 d . . . . .
C10 C 0.1994(2) 0.50445(16) 0.76885(17) 0.0253(3) Uani 1 1 d . . . . .
C4 C 0.77032(19) 1.14268(16) 0.90536(17) 0.0237(3) Uani 1 1 d . . . . .
C5 C 1.03756(19) 1.13646(16) 0.99803(17) 0.0234(3) Uani 1 1 d . . . . .
H5 H 1.062990 1.229241 0.996755 0.028 Uiso 1 1 calc R . . . .
C2 C 0.84569(18) 0.92408(15) 0.95748(16) 0.0218(3) Uani 1 1 d . . . . .
C1 C 0.68187(19) 0.83647(16) 0.91556(16) 0.0244(3) Uani 1 1 d . . . . .
C3 C 0.88389(18) 1.06405(15) 0.95520(16) 0.0216(3) Uani 1 1 d . . . . .
C16 C 0.1444(2) 0.15582(17) 0.68912(17) 0.0253(3) Uani 1 1 d . . . . .
C15 C 0.0623(2) 0.26426(17) 0.65701(19) 0.0305(4) Uani 1 1 d . . . . .
H15A H 0.006448 0.233947 0.570692 0.037 Uiso 1 1 calc R . . . .
H15B H -0.014795 0.272242 0.713994 0.037 Uiso 1 1 calc R . . . .
C7 C 0.1701(2) 0.48731(18) 0.89998(17) 0.0310(4) Uani 1 1 d . . . . .
H7A H 0.246593 0.556210 0.961228 0.037 Uiso 1 1 calc R . . . .
H7B H 0.186051 0.398915 0.912505 0.037 Uiso 1 1 calc R . . . .
C20 C 0.0549(2) 0.02260(17) 0.67421(18) 0.0298(4) Uani 1 1 d . . . . .
H20 H -0.049899 0.000987 0.638632 0.036 Uiso 1 1 calc R . . . .
C8 C 0.2787(2) 0.59075(18) 0.60671(18) 0.0295(4) Uani 1 1 d . . . . .
C17 C 0.3007(2) 0.18023(18) 0.73868(19) 0.0317(4) Uani 1 1 d . . . . .
H17 H 0.364638 0.266832 0.747448 0.038 Uiso 1 1 calc R . . . .
C18 C 0.3620(2) 0.07589(18) 0.77521(19) 0.0324(4) Uani 1 1 d . . . . .
H18 H 0.467336 0.094428 0.808670 0.039 Uiso 1 1 calc R . . . .
C6 C 0.0060(2) 0.49778(19) 0.92876(18) 0.0341(4) Uani 1 1 d . . . . .
H6A H -0.017533 0.579609 0.904381 0.041 Uiso 1 1 calc R . . . .
H6B H -0.070569 0.419930 0.878317 0.041 Uiso 1 1 calc R . . . .
C19 C 0.1240(2) -0.07606(18) 0.71288(19) 0.0310(4) Uani 1 1 d . . . . .
H19 H 0.062955 -0.164003 0.702980 0.037 Uiso 1 1 calc R . . . .
C14 C 0.2147(2) 0.45202(18) 0.56114(18) 0.0293(4) Uani 1 1 d . . . . .
C9 C 0.3379(3) 0.6746(2) 0.5239(2) 0.0465(5) Uani 1 1 d . . . . .
H9 H 0.378209 0.767636 0.552202 0.056 Uiso 1 1 calc R . . . .
C13 C 0.2159(3) 0.3901(2) 0.4355(2) 0.0421(5) Uani 1 1 d . . . . .
H13 H 0.177303 0.296832 0.407184 0.051 Uiso 1 1 calc R . . . .
C12 C 0.2768(3) 0.4731(3) 0.3550(2) 0.0523(6) Uani 1 1 d . . . . .
H12 H 0.279953 0.435255 0.270640 0.063 Uiso 1 1 calc R . . . .
C11 C 0.3340(3) 0.6137(3) 0.3986(2) 0.0563(7) Uani 1 1 d . . . . .
H11 H 0.370538 0.667628 0.341250 0.068 Uiso 1 1 calc R . . . .
O5 O 0.6474(4) 0.9751(3) 0.5636(3) 0.1157(10) Uani 1 1 d . . . . .
H5A H 0.674289 1.041878 0.626308 0.173 Uiso 1 1 d G . . . .
O6 O 0.5057(7) 0.4451(5) 0.8911(6) 0.1050(17) Uani 0.5 1 d . . P . .
H6 H 0.540163 0.530214 0.918645 0.158 Uiso 0.5 1 d G . P . .
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
O3 Zn1 O1 107.55(6) 2_677 . ?
O3 Zn1 N1 107.71(6) 2_677 . ?
O3 Zn1 N3 112.20(6) 2_677 1_565 ?
O1 Zn1 N1 123.45(6) . . ?
O1 Zn1 N3 97.60(6) . 1_565 ?
N1 Zn1 N3 108.01(6) . 1_565 ?
C4 O3 Zn1 139.96(12) . 2_677 ?
C1 O1 Zn1 118.22(11) . . ?
C10 N1 Zn1 130.20(12) . . ?
C10 N1 C8 106.29(14) . . ?
C8 N1 Zn1 123.35(11) . . ?
C18 N3 Zn1 120.64(12) . 1_545 ?
C19 N3 Zn1 121.55(12) . 1_545 ?
C19 N3 C18 117.19(15) . . ?
C10 N2 C15 126.71(15) . . ?
C10 N2 C14 108.17(14) . . ?
C14 N2 C15 124.22(15) . . ?
N1 C10 N2 110.96(15) . . ?
N1 C10 C7 125.16(15) . . ?
N2 C10 C7 123.83(15) . . ?
O3 C4 C3 118.49(15) . . ?
O4 C4 O3 123.01(16) . . ?
O4 C4 C3 118.24(15) . . ?
C2 C5 C3 122.79(14) 2_777 . ?
C5 C2 C1 118.46(14) 2_777 . ?
C5 C2 C3 118.70(14) 2_777 . ?
C3 C2 C1 122.82(15) . . ?
O2 C1 O1 124.51(16) . . ?
O2 C1 C2 119.92(16) . . ?
O1 C1 C2 115.57(14) . . ?
C5 C3 C4 116.92(14) . . ?
C5 C3 C2 118.51(15) . . ?
C2 C3 C4 124.55(15) . . ?
C20 C16 C15 117.92(15) . . ?
C17 C16 C15 124.44(15) . . ?
C17 C16 C20 117.55(16) . . ?
N2 C15 C16 115.81(15) . . ?
C10 C7 C6 114.75(16) . . ?
C19 C20 C16 119.15(17) . . ?
N1 C8 C14 109.07(15) . . ?
N1 C8 C9 130.66(17) . . ?
C14 C8 C9 120.27(18) . . ?
C16 C17 C18 120.00(16) . . ?
N3 C18 C17 122.58(17) . . ?
C6 C6 C7 111.3(2) 2_567 . ?
N3 C19 C20 123.49(16) . . ?
N2 C14 C8 105.49(15) . . ?
C13 C14 N2 132.37(17) . . ?
C13 C14 C8 122.09(18) . . ?
C11 C9 C8 117.4(2) . . ?
C12 C13 C14 117.1(2) . . ?
C13 C12 C11 121.0(2) . . ?
C9 C11 C12 122.0(2) . . ?
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
Zn1 O3 1.9375(13) 2_677 ?
Zn1 O1 1.9431(13) . ?
Zn1 N1 2.0112(14) . ?
Zn1 N3 2.0553(15) 1_565 ?
O3 C4 1.275(2) . ?
O4 C4 1.236(2) . ?
O2 C1 1.228(2) . ?
O1 C1 1.275(2) . ?
N1 C10 1.340(2) . ?
N1 C8 1.397(2) . ?
N3 C18 1.352(2) . ?
N3 C19 1.344(2) . ?
N2 C10 1.360(2) . ?
N2 C15 1.474(2) . ?
N2 C14 1.393(2) . ?
C10 C7 1.488(2) . ?
C4 C3 1.516(2) . ?
C5 C2 1.389(2) 2_777 ?
C5 C3 1.394(2) . ?
C2 C1 1.515(2) . ?
C2 C3 1.404(2) . ?
C16 C15 1.508(2) . ?
C16 C20 1.400(2) . ?
C16 C17 1.383(3) . ?
C7 C6 1.537(3) . ?
C20 C19 1.377(3) . ?
C8 C14 1.396(2) . ?
C8 C9 1.399(3) . ?
C17 C18 1.383(3) . ?
C6 C6 1.537(4) 2_567 ?
C14 C13 1.393(3) . ?
C9 C11 1.378(3) . ?
C13 C12 1.380(3) . ?
C12 C11 1.402(3) . ?
