Effect of Protonated Organic Cations and Anion−π Interactions on the Magnetic Behavior of Hexabromorhenate(IV) Salts
Martínez-Lillo, José; Pedersen, Anders H.; Faus, Juan; Julve, Miguel; Brechin, Euan K.; Crystal Growth & Design 15 (2015) 2598–; doi:10.1021/acs.cgd.5b00436

data_4513008
_publ_section_title
;
 Effect of Protonated Organic Cations and Anion&#x2212;\p Interactions on
 the Magnetic Behavior of Hexabromorhenate(IV) Salts
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2598
_journal_paper_doi               10.1021/acs.cgd.5b00436
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C6 H8 N4, Br6 Re, 4(H2 O)'
_chemical_formula_sum            'C6 H16 Br6 N4 O4 Re'
_chemical_formula_weight         873.89
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      29.3180
_cell_measurement_theta_min      3.8010
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_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2013)'
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_computing_publication_material  'Bruker SHELXTL'
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_diffrn_ambient_temperature      120.0
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_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_theta_full        29.74
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_exptl_absorpt_coefficient_mu    18.780
_exptl_absorpt_correction_T_max  0.229
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; 
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.015
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'calc w=1/[\s^2^(Fo^2^)+(0.0232P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0515
_reflns_number_gt                2259
_reflns_number_total             2401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00436_si_003.cif
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_cod_depositor_comments
'Adding full bibliography for 4513007--4513008.cif.'
_cod_original_cell_volume        481.29(5)
_cod_database_code               4513008