Quasi-isotropic SMMs: slow relaxation of the magnetization in polynuclear Cu<sup>II</sup>/Mn<sup>II</sup> complexes.
Pilichos, Evangelos; Bhunia, Pradip; Font-Bardia, Mercè; Ghosh, Ashutosh; Mayans, Júlia; Escuer, Albert; Dalton transactions (Cambridge, England : 2003) 51 (2022) 1779–1783; doi:10.1039/d1dt04074j

data_7709230
_publ_section_title
;
 Quasi-isotropic SMMs: slow relaxation of the magnetization in polynuclear
 Cu<sup>II</sup>/Mn<sup>II</sup> complexes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1779
_journal_page_last               1783
_journal_paper_doi               10.1039/d1dt04074j
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C40 H44 Cu2 Mn N10 O4, 2(O)'
_chemical_formula_sum            'C40 H44 Cu2 Mn N10 O6'
_chemical_formula_weight         942.89
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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2021-12-24 deposited with the CCDC.	2022-01-05 downloaded from the CCDC.
;
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_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1387P)^2^+20.2860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            d1dt04074j2.cif
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;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was
changed to 'empirical' 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 

 Adding full bibliography for 7709229--7709231.cif.
;
_cod_database_code               7709230
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C22, C34, N35, N37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C22 \\sim C34 \\sim N35 \\sim N37: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(C22) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(N35) \\sim Ueq, Uanis(N37)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C22(H22A,H22B)
4.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C13(H13), C16(H16), C14(H14), C15(H15), C29(H29), C26(H26),
 C27(H27), C28(H28)
4.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C)
;
_shelx_res_checksum              40762
_olex2_submission_special_instructions 'No special instructions were received'