A robust 3D zinc(II)-organic framework for efficient dual detection of acetylacetone and Tb<sup>3+</sup> ions.
Fu, Miao-Miao; Fu, Lianshe; Cui, Guang-Hua; Dalton transactions (Cambridge, England : 2003) 50 (2021) 10180–10186; doi:10.1039/d1dt01112j

data_7707681
_publ_section_title
;
 A robust 3D zinc(II)-organic framework for efficient dual detection of
 acetylacetone and Tb<sup>3+</sup> ions.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10180
_journal_page_last               10186
_journal_paper_doi               10.1039/d1dt01112j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C42 H24 Cl6 N4 O12 Zn3'
_chemical_formula_sum            'C42 H24 Cl6 N4 O12 Zn3'
_chemical_formula_weight         1185.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
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Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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2020-11-09 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
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_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
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_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.949
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_exptl_absorpt_coefficient_mu    2.005
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;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+2.3119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                9527
_reflns_number_total             13170
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01112j2.cif
_cod_data_source_block           mm-7
_cod_depositor_comments          'Adding full bibliography for 7707681.cif.'
_cod_original_cell_volume        2255.68(9)
_cod_database_code               7707681
_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
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C30(H30A,H30B), C31(H31A,H31B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N1(H1), C3(H3A), C7(H7), C28(H28), C42(H42), C11(H11), C25(H25),
 C35(H35), C38(H38), C20(H20), C36(H36), C37(H37), C17(H17), C19(H19), C18(H18)
;
_shelx_res_checksum              24838
_olex2_submission_special_instructions 'No special instructions were received'