A large room-temperature entropy change in a new hybrid ferroelastic with an unconventional bond-switching mechanism.
Xu, Wei-Jian; Zeng, Ying; Yuan, Wei; Zhang, Wei-Xiong; Chen, Xiao-Ming; Chemical communications (Cambridge, England) 56 (2020) 10054–10057; doi:10.1039/d0cc04092d

data_7126929
_publ_section_title
;
 A large room-temperature entropy change in a new hybrid ferroelastic with
 an unconventional bond-switching mechanism.
;
_journal_issue                   69
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10054
_journal_page_last               10057
_journal_paper_doi               10.1039/d0cc04092d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C12 H24 Co N10 Na O'
_chemical_formula_sum            'C12 H24 Co N10 Na O'
_chemical_formula_weight         406.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_audit_update_record
;
2020-05-11 deposited with the CCDC.	2020-07-17 downloaded from the CCDC.
;
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_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
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_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'multiwire proportional'
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_diffrn_radiation_monochromator  graphite
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'CrysAlisPro 1.171.38.40t (Rigaku Oxford Diffraction, 2015)'
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'w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.6892P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_depositor_comments
'Adding full bibliography for 7126928--7126929.cif.'
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O1(H1A,H1B)
2.b Secondary CH2 refined with riding coordinates:
 N8(H8A,H8B), N10(H10A,H10B)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C8(H8C,H8D,H8E), C9(H9A,H9B,H9C),
 C10(H10C,H10D,H10E), C7(H7A,H7B,H7C)
;
_shelx_res_checksum              89323
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_olex2_submission_special_instructions 'No special instructions were received'