A new three-dimensional zinc(II) metal-organic framework as a fluorescence sensor for sensing the biomarker 3-nitrotyrosine.
Geng, Jun; Li, Yuyao; Lin, Hongyan; Liu, Qianqian; Lu, Junjun; Wang, Xiuli; Dalton transactions (Cambridge, England : 2003) 51 (2022) 11390–11396; doi:10.1039/d2dt01800d

data_7710885
_publ_section_title
;
 A new three-dimensional zinc(II) metal-organic framework as a
 fluorescence sensor for sensing the biomarker 3-nitrotyrosine.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11390
_journal_page_last               11396
_journal_paper_doi               10.1039/d2dt01800d
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C35 H24 N4 O8 Zn'
_chemical_formula_sum            'C35 H24 N4 O8 Zn'
_chemical_formula_weight         693.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-06-28
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-06-28 deposited with the CCDC.	2022-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.503(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.643(4)
_cell_length_b                   26.202(9)
_cell_length_c                   10.933(4)
_cell_measurement_reflns_used    1600
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      20.93
_cell_measurement_theta_min      2.43
_cell_volume                     3039.5(19)
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17273
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.024
_exptl_absorpt_coefficient_mu    0.871
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         5327
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0877P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1688
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3012
_reflns_number_total             5327
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01800d2.cif
_cod_data_source_block           46453131_file000008_1141270846
_cod_original_cell_volume        3039.6(18)
_cod_database_code               7710885
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 N4-C34A \\sim N4-C34
 with sigma of 0.01
 O8-C34 \\sim O8A-C34A
 with sigma of 0.01
 Zn1-O6A \\sim Zn1-O6
 with sigma of 0.01
 O6A-C23 \\sim O6-C23
 with sigma of 0.01
 O7-C23 \\sim O7A-C23
 with sigma of 0.01
 C22-C12A \\sim C22-C12
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C12 \\sim C20 \\sim C21 \\sim C29 \\sim C33 \\sim C35 \\sim C12A \\sim C33A
\\sim C35A \\sim C29A \\sim C21A \\sim C20A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O6 \\sim O6A \\sim C23 \\sim O7 \\sim O7A: within 2A with sigma of 0.003 and
sigma for terminal atoms of 0.006 within 2A
Uanis(O8A) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C34A) = Uanis(C34)
Uanis(C21) = Uanis(C21A)
Uanis(C12) = Uanis(C12A)
Uanis(C20) = Uanis(C20A)
4. Others
 Sof(H4B)=Sof(H22A)=Sof(C34A)=Sof(O8A)=Sof(C12A)=Sof(C33A)=Sof(H33A)=Sof(C35A)=
 Sof(H35A)=Sof(C29A)=Sof(C21A)=Sof(H21A)=Sof(C20A)=Sof(H20A)=1-FVAR(1)
 Sof(H4A)=Sof(C12)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(H22)=Sof(C29)=
 Sof(C33)=Sof(H33)=Sof(C34)=Sof(C35)=Sof(H35)=Sof(O8)=FVAR(1)
 Sof(O7A)=Sof(O6A)=1-FVAR(2)
 Sof(O6)=Sof(O7)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C3(H3A), N4(H4A), N4(H4B), C11(H11), C13(H13), C15(H15),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C22(H22A),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
  C33(H33), C35(H35), C33A(H33A), C35A(H35A), C21A(H21A), C20A(H20A)
5.b Fitted hexagon refined as free rotating group:
 C12A(C33A,C35A,C29A,C21A,C20A)
5.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_shelx_res_checksum              48751
_olex2_submission_special_instructions 'No special instructions were received'