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_4513007
_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         '2(C8 H7 N4), Br6 Re, 4(H2 O)'
_chemical_formula_sum            'C16 H22 Br6 N8 O4 Re'
_chemical_formula_weight         1056.08
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.521(3)
_cell_angle_beta                 92.258(2)
_cell_angle_gamma                101.047(2)
_cell_formula_units_Z            2
_cell_length_a                   7.00853(19)
_cell_length_b                   14.2899(4)
_cell_length_c                   14.7561(5)
_cell_measurement_temperature    120(2)
_cell_volume                     1358.51(8)
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_molecular_graphics    'DIAMOND 3.2d (Crystal Impact, 2000)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120.00(10)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52753
_diffrn_reflns_theta_full        32.93
_diffrn_reflns_theta_max         32.93
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    13.336
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             982
_exptl_crystal_size_max          0.4518
_exptl_crystal_size_mid          0.1922
_exptl_crystal_size_min          0.1394
_refine_diff_density_max         1.325
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       0.00139(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         9605
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0196P)^2^+0.2837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0555
_reflns_number_gt                8307
_reflns_number_total             9605
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00436_si_002.cif
_cod_data_source_block           eb4062
_cod_depositor_comments
'Adding full bibliography for 4513007--4513008.cif.'
_cod_original_cell_volume        1358.52(7)
_cod_database_code               4513007