The structures of ordered defects in thiocyanate analogues of Prussian Blue
Cliffe, Matthew J.; Keyzer, Evan N.; Bond, Andrew D.; Astle, Maxwell A.; Grey, Clare P.; Chemical Science 11 (2020) 4430–4438; doi:10.1039/D0SC01246G

data_1557768
_publ_section_title
;
 The structures of ordered defects in thiocyanate analogues of Prussian
 Blue
;
_journal_issue                   17
_journal_name_full               'Chemical Science'
_journal_page_first              4430
_journal_page_last               4438
_journal_paper_doi               10.1039/D0SC01246G
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety
'Bi6 C36 Co8 N36 S36, (H2 O1)12, Co1, (H2 O1)26'
_chemical_formula_sum            'C36 H76 Bi6 Co9 N36 O38 S36'
_chemical_formula_weight         4535.4663
_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_primary     dual
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Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
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_audit_update_record
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2020-02-27 deposited with the CCDC.	2020-04-09 downloaded from the CCDC.
;
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'Denzo and Scalepak (Otwinowski & Minor, 1997)'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0071P)^2^+60.4338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc01246g3.cif
_cod_data_source_block           2_Bi2Co3NCS12
_cod_depositor_comments
;Adding full bibliography for 1557765--1557770.cif.

 Adding full bibliography for 1557765--1557770.cif.
;
_cod_original_formula_sum        'C36 Bi6 Co9 N36 O38 S36 H76'
_cod_database_code               1557768
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.913
_shelx_estimated_absorpt_t_min   0.403
_olex2_refinement_description
;
;
_shelx_res_checksum              17834
_olex2_submission_special_instructions 'No special instructions were received'