A theoretical insight into non-covalent supramolecular interactions in the solid state structures of two octahedral iron(III)complexes
Basak, Tanmoy; Frontera, Antonio; Chattopadhyay, Shouvik; CrystEngComm  (2020) –; doi:10.1039/D0CE00955E

data_7240960
_publ_section_title
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 A theoretical insight into non-covalent supramolecular interactions in
 the solid state structures of two octahedral iron(III)complexes
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_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00955E
_journal_year                    2020
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_audit_update_record
;
2020-07-02 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
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_exptl_crystal_description       BLOCK
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1592P)^2^+7.7791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2757
_refine_ls_wR_factor_ref         0.3419
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2323
_reflns_number_total             4000
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00955e1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' 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 
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_cod_original_cell_volume        1253.2(19)
_cod_database_code               7240960
_shelx_shelxl_version_number     2018/3
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