Two 3D Cd(II) Metal-Organic Frameworks Linked by Benzothiadiazole Dicarboxylates: Fantastic S@Cd6 Cage, Benzothiadiazole Antidimmer, and Dual Emission.
Cheng, Qing; Han, Xiao; Tong, Yue; Huang, Chao; Ding, Jie; Hou, Hongwei; Inorganic chemistry 56 (2017) 1696–1705; doi:10.1021/acs.inorgchem.6b02863

data_4345462
_publ_section_title
;
 Two 3D Cd(II) Metal-Organic Frameworks Linked by Benzothiadiazole
 Dicarboxylates: Fantastic S@Cd6 Cage, Benzothiadiazole Antidimmer, and
 Dual Emission.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1696
_journal_page_last               1705
_journal_paper_doi               10.1021/acs.inorgchem.6b02863
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety
'0.33(C144 H36 Cd18 N36 O72 S21), 6(H2 O), 3(O)'
_chemical_formula_sum            'C48 H30 Cd6 N12 O33 S7'
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Olex2 1.2
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_computing_structure_solution
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????
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scan:
    Number of images: 360
               Slice: -110.0000 - 70.0000
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            Exp time: 20.0000
       Rotation axis: Omega
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                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 45.2389
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scan:
    Number of images: 47
               Slice: -110.0000 - -86.5000
         Image width: 0.5000
            Exp time: 20.0000
       Rotation axis: Omega
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              2theta: -19.9659
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Saturn724 (4x4 bin mode)
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AFC10: Fixed Chi 2 circle
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_diffrn_reflns_point_group_measured_fraction_full 0.992
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_diffrn_source                   'Sealed Tube'
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'w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+17.5335P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        6471(2)
_cod_database_code               4345462
_diffrn_number_total             3403
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O6(0.5)
3.a Riding coordinates:
 O5(H5a,H5b)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4)
;
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_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'