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_7043979
_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 Cl10 N2 Re2, 2(C16 H36 N)'
_chemical_formula_sum            'C36 H76 Cl10 N4 Re2'
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_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
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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.
;
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
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omega____ theta____ kappa____ phi______ frames
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omega____ theta____ kappa____ phi______ frames
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  3 omega  -13.00   93.00   1.0000   15.0000
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  4 omega  -54.00   41.00   1.0000   15.0000
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  5 omega   34.00  104.00   1.0000   15.0000
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  6 omega   -8.00   89.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
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  7 omega    3.00   68.00   1.0000   15.0000
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  8 omega  -17.00   10.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
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  9 omega  -41.00   45.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
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 10 omega  -51.00   44.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7748  -57.0000  -30.0000 95
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_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       23
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_diffrn_reflns_number            130073
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_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.941
_diffrn_reflns_theta_min         2.738
_diffrn_source                   'SuperNova (Mo) X-ray Source'
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 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^)+(0.0099P)^2^+1.9859P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_block           eb4262_refinalized2
_cod_original_cell_volume        5094.63(18)
_cod_database_code               7043979
_chemical_oxdiff_formula         'C4 H4 Cl6 N2 Re'
_chemical_oxdiff_usercomment     '@ 120 K AHP187'
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
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 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C6(H6a,H6b), C7(H7a,H7b), C9(H9a,H9b), C10(H10a,H10b), C11(H11a,
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 H30b), C31(H31a,H31b), C33(H33a,H33b), C34(H34a,H34b), C35(H35a,H35b)
2.b Aromatic/amide H refined with riding coordinates:
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2.c Idealised Me refined as rotating group:
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;
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_olex2_submission_special_instructions 'No special instructions were received'