Magneto-structural correlations in dirhenium(IV) complexes possessing magnetic pathways with even or odd numbers of atoms.
Brechin, Euan K.; Pedersen, Anders Hjordt H.; Julve, Miguel; Martínez-Lillo, José; Cano, Joan; Dalton Trans.  (2017) –; doi:10.1039/C7DT02612A

data_7043982
_publ_section_title
;
 Magneto-structural correlations in dirhenium(IV) complexes possessing
 magnetic pathways with even or odd numbers of atoms.
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02612A
_journal_year                    2017
_chemical_formula_moiety         'C4 H4 Br10 N2 Re2, 2(C16 H36 N)'
_chemical_formula_sum            'C36 H76 Br10 N4 Re2'
_chemical_formula_weight         1736.50
_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'
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Olex2 1.2
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2017-06-21 deposited with the CCDC.
2017-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
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  1 omega  -20.00   27.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
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  2 omega  -87.00   18.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
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  3 omega  -45.00   61.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
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  4 omega  -20.00   27.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
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  5 omega   35.00  101.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
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  6 omega  -12.00   84.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
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  7 omega  -56.00   41.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
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  8 omega   -8.00   70.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
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  9 omega  -20.00   54.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       14.3350  -99.0000 -180.0000 74
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_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_number            56629
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.160
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_diffrn_source                   'SuperNova (Mo) X-ray Source'
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
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Numerical absorption correction based on gaussian integration over
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            'dark red'
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'w=1/[\s^2^(Fo^2^)+(0.0201P)^2^+11.4988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           eb4224_refinalized
_cod_original_cell_volume        2670.90(14)
_cod_database_code               7043982
_chemical_oxdiff_formula         'C4 H4 Br6 N2 Re'
_chemical_oxdiff_usercomment     '@ 120 K AHP124'
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_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H15c)=Sof(H15d)=Sof(C19)=Sof(H19a)=Sof(H19b)=Sof(C20)=Sof(H20a)=Sof(H20b)=
 Sof(C21)=Sof(H21a)=Sof(H21b)=Sof(H21c)=1-FVAR(1)
 Sof(H15a)=Sof(H15b)=Sof(C16)=Sof(H16a)=Sof(H16b)=Sof(C17)=Sof(H17a)=Sof(H17b)=
 Sof(C18)=Sof(H18a)=Sof(H18b)=Sof(H18c)=FVAR(1)
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=1-FVAR(2)
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=FVAR(2)
3.a Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C7(H7a,H7b), C8(H8a,H8b), C9(H9a,H9b),
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3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C1A(H1A), C2(H2), C2A(H2A)
3.c Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c), C10(H10a,H10b,H10c), C14(H14a,H14b,H14c), C18(H18a,H18b,
 H18c), C21(H21a,H21b,H21c)
;
_shelx_res_checksum              51477
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'