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_7709393
_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         'C37 H26 N4 O6 Zn, H2 O1'
_chemical_formula_sum            'C37 H28 N4 O7 Zn'
_chemical_formula_weight         706.00
_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             2022-01-27
_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                90.250(4)
_cell_angle_beta                 111.679(4)
_cell_angle_gamma                112.028(4)
_cell_formula_units_Z            2
_cell_length_a                   11.3152(13)
_cell_length_b                   12.5444(14)
_cell_length_c                   13.8181(15)
_cell_measurement_reflns_used    8463
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.19
_cell_volume                     1666.2(3)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2019)
;
_computing_data_collection       'Bruker BIS V6.2.1'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14728
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_min         2.119
_diffrn_source                   TXS
_diffrn_source_type              'Rotaing Anode'
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7531
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0657
_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/[\s^2^(Fo^2^)+(0.0603P)^2^+2.1155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.1782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6170
_reflns_number_total             7531
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04052a2.cif
_cod_data_source_block           3
_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               7709393
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.925
_shelx_estimated_absorpt_t_min   0.904
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 C28-N3'
 1.42 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N3') \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O1W) \\sim Ueq, Uanis(O1W') \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Others
 Sof(O1W')=Sof(H1WC)=Sof(H1WD)=1-FVAR(1)
 Sof(O1W)=Sof(H1WA)=Sof(H1WB)=FVAR(1)
 Fixed Sof: N3(0.43) H3A(0.43) H3B(0.43) N3'(0.07) H3'A(0.07) H3'B(0.07)
 N5(0.25) H5A(0.25) H5B(0.25) N6(0.25) H6A(0.25) H6B(0.25) H27(0.57) H28(0.93)
 H34(0.75) H37(0.75)
5.a Riding coordinates:
 N3(H3A,H3B), N5(H5A,H5B), N6(H6A,H6B), C34(H34), C37(H37), O1W(H1WA,H1WB),
 O1W'(H1WC,H1WD)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3C), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C15(H15), C17(H17), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C32(H32), C33(H33), C35(H35), C36(H36)
5.c X=CH2 refined with riding coordinates:
 N3'(H3'A,H3'B)
5.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_shelx_res_checksum              76642
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'