A first exploration of isostructurality in transition metal nitroprussides: X-ray analysis, magnetic properties and DFT calculations
Pérez, Hiram; Di Santo, Alejandro; Piro, Oscar E.; Echeverría, Gustavo A.; Cano, A.; González, M.; Rodríguez-Hernández, J.; Ben Altabef, A.; Frontera, Antonio; Gil, Diego M.; CrystEngComm 23 (2021) 1158–1171; doi:10.1039/D0CE01596B

data_7241906
_publ_section_title
;
 A first exploration of isostructurality in transition metal
 nitroprussides: X-ray analysis, magnetic properties and DFT calculations
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1158
_journal_page_last               1171
_journal_paper_doi               10.1039/D0CE01596B
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C13 H12 Cd Fe N10 O'
_chemical_formula_weight         492.58
_chemical_name_systematic
catena-[tetrakis(u-cyano)-cyano-bis(1-methylimidazole)-nitrosyl-iron-cadmium]
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2020-10-03 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            brown
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_exptl_crystal_description       fragment
_exptl_crystal_F_000             968
_exptl_crystal_recrystallization_method
'Crystals obtained employing a U-shaped tube by inter-diffusion of a sodium nitroprusside aqueous solution in one arm of the tube with a 1-methylimidazole solution of the metal chloride salt in the other arm.'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+0.7299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0974
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2541
_reflns_number_total             3693
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01596b2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7241902--7241906.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7241906
_shelx_shelxl_version_number     2014/7
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_shelx_res_checksum              17936