Tetrakis(2,2':6',2''-terpyridinium) hexabromidorhenate(IV) bis[aquatetrabromidooxidorhenate(V)] tetrabromide dihydrate
Kochel, Andrzej; Acta Crystallographica Section E 63 (2007) m1968–m1968; doi:10.1107/S1600536807029923

data_2214220
_publ_section_title
;
 Tetrakis(2,2':6',2''-terpyridinium) hexabromidorhenate(IV)
 bis[aquatetrabromidooxidorhenate(V)] tetrabromide dihydrate
;
_journal_coeditor_code           HB2433
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1968
_journal_page_last               m1968
_journal_paper_doi               10.1107/S1600536807029923
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'(C15 H13 N3)4 [Re Br6] [Re Br4 O (H2 O)]2 Br4, 2H2 O'
_chemical_formula_moiety
'4(C15 H13 N3 2+), (Br6 Re 2-), 2(Br4 H2 O2 Re -), 4(Br -), 2(H2 O)'
_chemical_formula_sum            'C60 H60 Br18 N12 O6 Re3'
_chemical_formula_weight         3042.03
_chemical_name_systematic
;
Tetrakis(2,2':6',2''-terpyridinium) hexabromidorhenate(IV)
bis[aquatetrabromidooxidorhenate(V)] tetrabromide dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                81.361(6)
_cell_angle_beta                 79.041(6)
_cell_angle_gamma                79.987(5)
_cell_formula_units_Z            1
_cell_length_a                   10.3458(6)
_cell_length_b                   10.3563(6)
_cell_length_c                   19.0582(14)
_cell_measurement_reflns_used    5311
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.55
_cell_measurement_theta_min      2.73
_cell_volume                     1959.7(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'PLATON (Spek, 2003) and XP (Bruker, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Oxford Diffraction KM-4-CCD'
_diffrn_measurement_method       \w
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0889
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24231
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    13.852
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1407
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.241
_refine_diff_density_min         -0.940
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         9275
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0215P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                5991
_reflns_number_total             9275
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2433.cif
_cod_data_source_block           I
_cod_database_code               2214220
_cod_database_fobs_code          2214220