Modulation of Zn-C Bond Lengths Induced by Ligand Architecture in Zinc Carbatrane Compounds.
Ruccolo, Serge; Sattler, Wesley; Rong, Yi; Parkin, Gerard; Journal of the American Chemical Society 138 (2016) 14542–14545; doi:10.1021/jacs.6b09250

data_4131100
_publ_section_title
;
 Modulation of Zn-C Bond Lengths Induced by Ligand Architecture in Zinc
 Carbatrane Compounds.
;
_journal_issue                   44
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14542
_journal_page_last               14545
_journal_paper_doi               10.1021/jacs.6b09250
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C14 H15 N7 O S3 Zn'
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_exptl_absorpt_process_details   sadabs
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0185P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0933
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4059
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            5ZNNS10_2.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was
changed to 'empirical' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1830.5(10)
_cod_database_code               4131100
_shelx_shelxl_version_number     2014/7
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_shelx_estimated_absorpt_t_max   0.967
_shelx_res_checksum              74122
_shelx_hkl_checksum              53279