#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:35:08 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257869 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/95/7059555.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_7059555
loop_
_publ_author_name
'Tang, Jing'
'Feng, Doudou'
'Yang, Jie'
'Ma, Xuehui'
'Wang, Xiao-Qing'
_publ_section_title
;
 A turn-on luminescent probe for Fe3+ and ascorbic acid with logic gate
 operation based on a zinc(ii)-based metal--organic framework
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8728
_journal_page_last               8735
_journal_paper_doi               10.1039/D0NJ01349H
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C23 H15 N5 O4 Zn'
_chemical_formula_sum            'C23 H15 N5 O4 Zn'
_chemical_formula_weight         490.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-01-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-08 deposited with the CCDC.	2020-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.771(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.316(6)
_cell_length_b                   12.941(3)
_cell_length_c                   13.661(3)
_cell_measurement_reflns_used    2530
_cell_measurement_temperature    296(2)
_cell_volume                     4019.4(16)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2380
_diffrn_reflns_av_unetI/netI     0.3278
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25305
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.993
_diffrn_reflns_theta_min         2.615
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6544
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_F_000             2000
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.2949
_refine_ls_R_factor_gt           0.0971
_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)+(0.0193P)²+10.0518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.1216
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1841
_reflns_number_total             4815
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj01349h2.cif
_cod_data_source_block           h1-9_a
_cod_depositor_comments
;Adding full bibliography for 7059555.cif.

 Adding full bibliography for 7059555.cif.
;
_cod_original_cell_volume        4019.3(16)
_cod_database_code               7059555
_shelx_shelxl_version_number     2016/6
_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
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C18(H18), C14(H14), C21(H21), C22(H22), C15(H15), C23(H23), C4(H4),
 C3(H3), C17(H17), C20(H20), C8(H8), C11(H11), C10(H10), C9(H9)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_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 0.35519(3) 0.40660(5) 0.67112(5) 0.0364(2) Uani 1 1 d . . . . .
O3 O 0.41980(15) 0.4586(3) 0.7908(3) 0.0431(11) Uani 1 1 d . . . . .
N1 N 0.3994(2) 0.3041(3) 0.6168(3) 0.0360(12) Uani 1 1 d . . . . .
N4 N 0.64034(18) 0.3342(3) 0.5027(3) 0.0289(11) Uani 1 1 d . . . . .
N2 N 0.46847(19) 0.2243(3) 0.5765(3) 0.0324(12) Uani 1 1 d . . . . .
N5 N 0.65953(19) 0.4694(3) 0.4233(3) 0.0308(12) Uani 1 1 d . . . . .
C16 C 0.5238(2) 0.2035(4) 0.5653(4) 0.0285(14) Uani 1 1 d . . . . .
C19 C 0.6073(2) 0.2573(4) 0.5308(4) 0.0283(14) Uani 1 1 d . . . . .
C13 C 0.4535(2) 0.3093(4) 0.6169(4) 0.0362(16) Uani 1 1 d . . . . .
H13 H 0.478439 0.365462 0.642153 0.043 Uiso 1 1 calc R . . . .
C18 C 0.5550(2) 0.2825(4) 0.5425(4) 0.0295(14) Uani 1 1 d . . . . .
H18 H 0.541301 0.350200 0.535163 0.035 Uiso 1 1 calc R . . . .
C6 C 0.3779(2) 0.7263(5) 0.7859(4) 0.0300(14) Uani 1 1 d . . . . .
C5 C 0.3792(2) 0.6215(5) 0.8156(4) 0.0314(15) Uani 1 1 d . . . . .
C14 C 0.3788(3) 0.2100(5) 0.5727(4) 0.0419(17) Uani 1 1 d . . . . .
H14 H 0.341271 0.184585 0.561665 0.050 Uiso 1 1 calc R . . . .
C21 C 0.6184(2) 0.4143(4) 0.4390(4) 0.0300(14) Uani 1 1 d . . . . .
H21 H 0.578478 0.429150 0.409212 0.036 Uiso 1 1 calc R . . . .
N3 N 0.5955(2) 0.0793(4) 0.5646(4) 0.0603(16) Uani 1 1 d . . . . .
O4 O 0.48004(18) 0.5823(4) 0.8705(4) 0.0973(19) Uani 1 1 d . . . . .
C22 C 0.7006(2) 0.3393(5) 0.5303(4) 0.0367(15) Uani 1 1 d . . . . .
H22 H 0.728041 0.293784 0.573846 0.044 Uiso 1 1 calc R . . . .
C15 C 0.4202(3) 0.1599(4) 0.5478(4) 0.0444(17) Uani 1 1 d . . . . .
H15 H 0.417040 0.094872 0.517252 0.053 Uiso 1 1 calc R . . . .
C2 C 0.2853(2) 0.7463(5) 0.8171(4) 0.0385(16) Uani 1 1 d . . . . .
C23 C 0.7118(2) 0.4231(5) 0.4820(4) 0.0408(16) Uani 1 1 d . . . . .
H23 H 0.749025 0.446017 0.487423 0.049 Uiso 1 1 calc R . . . .
C4 C 0.3333(2) 0.5815(5) 0.8388(4) 0.0406(16) Uani 1 1 d . . . . .
H4 H 0.332996 0.511384 0.853711 0.049 Uiso 1 1 calc R . . . .
C7 C 0.3297(2) 0.7890(5) 0.7861(4) 0.0351(15) Uani 1 1 d . . . . .
O1 O 0.1885(2) 0.8119(6) 0.7641(4) 0.130(3) Uani 1 1 d . . . . .
C12 C 0.4301(3) 0.5497(6) 0.8260(5) 0.0453(18) Uani 1 1 d . . . . .
C3 C 0.2867(3) 0.6443(5) 0.8405(5) 0.0485(18) Uani 1 1 d . . . . .
H3 H 0.256245 0.615659 0.857810 0.058 Uiso 1 1 calc R . . . .
C17 C 0.5453(3) 0.1044(5) 0.5777(4) 0.0481(17) Uani 1 1 d . . . . .
H17 H 0.524047 0.052815 0.595931 0.058 Uiso 1 1 calc R . . . .
C20 C 0.6254(3) 0.1555(5) 0.5416(5) 0.0507(18) Uani 1 1 d . . . . .
H20 H 0.660428 0.139337 0.532186 0.061 Uiso 1 1 calc R . . . .
C8 C 0.3281(3) 0.8924(6) 0.7545(4) 0.0556(18) Uani 1 1 d . . . . .
H8 H 0.297268 0.934255 0.755728 0.067 Uiso 1 1 calc R . . . .
C1 C 0.2352(4) 0.8142(6) 0.8253(7) 0.062(2) Uani 1 1 d . . . . .
C11 C 0.4213(3) 0.7718(6) 0.7532(5) 0.0553(19) Uani 1 1 d . . . . .
H11 H 0.453255 0.732298 0.753176 0.066 Uiso 1 1 calc R . . . .
C10 C 0.4173(3) 0.8717(7) 0.7217(5) 0.069(2) Uani 1 1 d . . . . .
H10 H 0.446263 0.899625 0.699697 0.083 Uiso 1 1 calc R . . . .
C9 C 0.3701(3) 0.9331(5) 0.7220(5) 0.071(2) Uani 1 1 d . . . . .
H9 H 0.367509 1.001510 0.700076 0.085 Uiso 1 1 calc R . . . .
O2 O 0.2450(3) 0.8663(6) 0.8997(6) 0.195(4) Uani 1 1 d . . . . .
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 N1 99.25(17) . . ?
O3 Zn1 N5 99.79(17) . 5_666 ?
O3 Zn1 O1 103.6(2) . 4_546 ?
O3 Zn1 C1 126.8(2) . 4_546 ?
O3 Zn1 O2 147.0(2) . 4_546 ?
N1 Zn1 N5 106.69(18) . 5_666 ?
N1 Zn1 O1 101.2(2) . 4_546 ?
N1 Zn1 C1 106.2(2) . 4_546 ?
N1 Zn1 O2 108.4(3) . 4_546 ?
N5 Zn1 O1 139.8(2) 5_666 4_546 ?
N5 Zn1 C1 115.7(2) 5_666 4_546 ?
N5 Zn1 O2 89.4(2) 5_666 4_546 ?
O1 Zn1 C1 26.5(2) 4_546 4_546 ?
O1 Zn1 O2 54.1(2) 4_546 4_546 ?
O2 Zn1 C1 27.61(19) 4_546 4_546 ?
C12 O3 Zn1 129.4(4) . . ?
C13 N1 Zn1 129.2(4) . . ?
C13 N1 C14 104.8(5) . . ?
C14 N1 Zn1 126.0(4) . . ?
C21 N4 C19 126.0(5) . . ?
C21 N4 C22 106.3(4) . . ?
C22 N4 C19 127.6(5) . . ?
C13 N2 C16 127.0(5) . . ?
C13 N2 C15 106.7(5) . . ?
C15 N2 C16 126.4(5) . . ?
C21 N5 Zn1 124.6(4) . 5_666 ?
C21 N5 C23 105.6(5) . . ?
C23 N5 Zn1 129.7(4) . 5_666 ?
C18 C16 N2 119.9(5) . . ?
C17 C16 N2 119.5(5) . . ?
C17 C16 C18 120.5(5) . . ?
C18 C19 N4 120.1(5) . . ?
C18 C19 C20 119.1(5) . . ?
C20 C19 N4 120.7(5) . . ?
N1 C13 N2 112.0(5) . . ?
N1 C13 H13 124.0 . . ?
N2 C13 H13 124.0 . . ?
C16 C18 C19 117.2(5) . . ?
C16 C18 H18 121.4 . . ?
C19 C18 H18 121.4 . . ?
C5 C6 C7 118.7(5) . . ?
C11 C6 C5 123.3(6) . . ?
C11 C6 C7 118.1(6) . . ?
C6 C5 C12 123.4(5) . . ?
C4 C5 C6 119.7(5) . . ?
C4 C5 C12 116.9(6) . . ?
N1 C14 H14 124.7 . . ?
C15 C14 N1 110.5(5) . . ?
C15 C14 H14 124.7 . . ?
N4 C21 H21 123.9 . . ?
N5 C21 N4 112.2(5) . . ?
N5 C21 H21 123.9 . . ?
C20 N3 C17 117.1(5) . . ?
N4 C22 H22 126.7 . . ?
C23 C22 N4 106.6(5) . . ?
C23 C22 H22 126.7 . . ?
N2 C15 H15 127.0 . . ?
C14 C15 N2 106.0(5) . . ?
C14 C15 H15 127.0 . . ?
C7 C2 C1 120.7(6) . . ?
C3 C2 C7 119.8(6) . . ?
C3 C2 C1 119.5(6) . . ?
N5 C23 H23 125.4 . . ?
C22 C23 N5 109.2(5) . . ?
C22 C23 H23 125.4 . . ?
C5 C4 H4 119.5 . . ?
C5 C4 C3 121.0(6) . . ?
C3 C4 H4 119.5 . . ?
C2 C7 C6 119.8(6) . . ?
C8 C7 C6 118.4(6) . . ?
C8 C7 C2 121.8(6) . . ?
C1 O1 Zn1 101.7(6) . 4_556 ?
O3 C12 C5 119.5(6) . . ?
O4 C12 O3 122.5(6) . . ?
O4 C12 C5 118.0(6) . . ?
C2 C3 C4 120.9(6) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C16 C17 H17 118.8 . . ?
N3 C17 C16 122.4(6) . . ?
N3 C17 H17 118.8 . . ?
C19 C20 H20 118.2 . . ?
N3 C20 C19 123.6(5) . . ?
N3 C20 H20 118.2 . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.0(7) . . ?
C9 C8 H8 119.0 . . ?
C2 C1 Zn1 172.9(6) . 4_556 ?
O1 C1 Zn1 51.8(5) . 4_556 ?
O1 C1 C2 122.4(8) . . ?
O1 C1 O2 119.5(9) . . ?
O2 C1 Zn1 67.7(5) . 4_556 ?
O2 C1 C2 117.9(8) . . ?
C6 C11 H11 119.3 . . ?
C10 C11 C6 121.4(6) . . ?
C10 C11 H11 119.3 . . ?
C11 C10 H10 119.8 . . ?
C11 C10 C9 120.4(7) . . ?
C9 C10 H10 119.8 . . ?
C8 C9 C10 119.7(7) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C1 O2 Zn1 84.7(5) . 4_556 ?
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 1.942(4) . ?
Zn1 N1 2.007(4) . ?
Zn1 N5 2.010(4) 5_666 ?
Zn1 O1 2.021(5) 4_546 ?
Zn1 C1 2.517(8) 4_546 ?
Zn1 O2 2.340(6) 4_546 ?
O3 C12 1.264(6) . ?
N1 C13 1.318(6) . ?
N1 C14 1.372(6) . ?
N4 C19 1.415(6) . ?
N4 C21 1.338(6) . ?
N4 C22 1.378(6) . ?
N2 C16 1.433(6) . ?
N2 C13 1.338(6) . ?
N2 C15 1.378(6) . ?
N5 C21 1.306(6) . ?
N5 C23 1.377(6) . ?
C16 C18 1.372(6) . ?
C16 C17 1.372(7) . ?
C19 C18 1.376(6) . ?
C19 C20 1.380(7) . ?
C13 H13 0.9300 . ?
C18 H18 0.9300 . ?
C6 C5 1.412(7) . ?
C6 C7 1.427(7) . ?
C6 C11 1.411(7) . ?
C5 C4 1.366(7) . ?
C5 C12 1.514(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.340(7) . ?
C21 H21 0.9300 . ?
N3 C17 1.335(6) . ?
N3 C20 1.327(7) . ?
O4 C12 1.224(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.347(7) . ?
C15 H15 0.9300 . ?
C2 C7 1.405(7) . ?
C2 C3 1.355(7) . ?
C2 C1 1.538(9) . ?
C23 H23 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.403(7) . ?
C7 C8 1.402(8) . ?
O1 C1 1.147(8) . ?
C3 H3 0.9300 . ?
C17 H17 0.9300 . ?
C20 H20 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.356(8) . ?
C1 O2 1.172(8) . ?
C11 H11 0.9300 . ?
C11 C10 1.356(8) . ?
C10 H10 0.9300 . ?
C10 C9 1.398(9) . ?
C9 H9 0.9300 . ?
