Fluorescent Zn(II) frameworks with multicarboxylate and pyridyl N-donor ligands for sensing specific anions and organic molecules
Zhao, Shu-Man; Qiu, Zhao-Feng; Xu, Zou-Hong; huang, ziqing; Zhao, Yue; Sun, Wei-Yin; Dalton Transactions  (2022) –; doi:10.1039/D1DT04052A

data_7709394
_publ_section_title
;
 Fluorescent Zn(II) frameworks with multicarboxylate and pyridyl N-donor
 ligands for sensing specific anions and organic molecules
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04052A
_journal_year                    2022
_chemical_formula_moiety
'C44 H29 N3 O10 Zn2, 2[H2O], 1[C3H7NO], 2[H2O], 1[C3H7NO]'
_chemical_formula_sum            'C50 H51 N5 O16 Zn2'
_chemical_formula_weight         1108.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-26
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-01-27 deposited with the CCDC.	2022-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.621(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5462(9)
_cell_length_b                   23.5999(16)
_cell_length_c                   15.7122(10)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.57
_cell_measurement_theta_min      2.26
_cell_volume                     5194.6(6)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2019)
;
_computing_data_collection       'Bruker BIS V6.2.14'
_computing_data_reduction
;
SAINT V8.40B (Bruker, 2019)
;
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON III'
_diffrn_measurement_method       '\w and \f shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11788
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.695
_diffrn_reflns_theta_min         1.629
_diffrn_source                   MetalJet
_diffrn_source_type              'Liquid Metal source'
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1640 before and 0.1111 after correction.
The Ratio of minimum to maximum transmission is 0.7385.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.258
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         11788
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0798
_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^)+(0.1640P)^2^+2.4426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2426
_refine_ls_wR_factor_ref         0.2639
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8676
_reflns_number_total             11788
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04052a2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7709394
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.894
_shelx_estimated_absorpt_t_min   0.865
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.58855
 0.41145
2. Restrained distances
 N2-C8 = N4-C29
 1.4 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
N2 \\sim C6 \\sim C7 \\sim C8: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
N4 \\sim C28 \\sim C29 \\sim C30: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C6) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(N2) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C6) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4. Others
 Fixed Sof: N2(0.5) H2A(0.5) H2B(0.5) N4(0.5) H4A(0.5) H4B(0.5) H8(0.5) H29(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C11(H11), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26),
  C27(H27), C29(H29), C30(H30), C33(H33), C34(H34), C36(H36), C37(H37),
 C39(H39), C40(H40), C42(H42), C43(H43)
5.b X=CH2 refined with riding coordinates:
 N2(H2A,H2B), N4(H4A,H4B)
;
_shelx_res_checksum              59777
_shelx_fab_checksum              35697
_platon_squeeze_special_details
;
A solvent mask was calculated and 466 electrons were 
found in a volume of 2105\%A^3^ in 2 voids per unit cell. 
This is consistent with the presence of 
2[H2O], 1[C3H7NO], 2[H2O], 1[C3H7NO] per Asymmetric Unit 
which account for 480 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'