Slow Magnetic Relaxation in Weak Easy-Plane Anisotropy: the Case of a Combined Magnetic and HFEPR Study.
Zhu, Yuan-Yuan; Liu, Fang; Liu, Jia-Jia; Meng, Yin-Shan; Jiang, Shang-Da; Barra, Anne-Laure; Wernsdorfer, Wolfgang; Gao, Song; Inorganic chemistry 56 (2017) 697–700; doi:10.1021/acs.inorgchem.6b01972

data_4344928
_publ_section_title
;
 Slow Magnetic Relaxation in Weak Easy-Plane Anisotropy: the Case of a
 Combined Magnetic and HFEPR Study.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              697
_journal_page_last               700
_journal_paper_doi               10.1021/acs.inorgchem.6b01972
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C16 H30 Ba Co N4 O9 S4'
_chemical_formula_sum            'C16 H30 Ba Co N4 O9 S4'
_chemical_formula_weight         746.94
_chemical_name_common            2
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
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Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
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_computing_structure_solution
;
????
;
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;
scan:
    Number of images: 360
               Slice: -110.0000 - 70.0000
         Image width: 0.5000
            Exp time: 8.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 270.0000
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              2theta: -20.6421
scan:
    Number of images: 240
               Slice: -110.0000 - 10.0000
         Image width: 0.5000
            Exp time: 8.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 44.8867
              2theta: -20.6421
scan:
    Number of images: 240
               Slice: -110.0000 - 10.0000
         Image width: 0.5000
            Exp time: 8.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 44.8867
              2theta: -20.6421
;
_diffrn_measurement_device
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Saturn724+ (2x2 bin mode)
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_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
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_diffrn_source                   'Rotating Anode'
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_exptl_crystal_colour            blue
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_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+9.5170P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_depositor_comments
'Adding full bibliography for 4344927--4344928.cif.'
_cod_original_cell_volume        2886.5(10)
_cod_database_code               4344928
_exptl_absorpt_special_details   SADABS
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, {H9C,H9D} of O9
 At 1.5 times of:
  {H8A,H8B} of O8, {H7A,H7B} of O7
2.a Riding coordinates:
 O9(H9C,H9D)
2.b Rotating group:
 O7(H7A,H7B), O8(H8A,H8B)
2.c Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7C,H7D), C8(H8C,H8D), C9(H9A,H9B), C10(H10A,
 H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B)
;
_shelx_res_checksum              7746
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_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'