Bis[4,4'-dimethyl-2,2'-bipyridinium(+)] tetraoxorhenate(VII) triiodide
Andrzej Kochel; Acta Crystallographica Section E 61 (2005) m1368–m1369; doi:10.1107/S1600536805018726

data_2206194
_publ_section_title
;
 Bis[4,4'-dimethyl-2,2'-bipyridinium(+)] tetraoxorhenate(VII) triiodide
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1368
_journal_page_last               m1369
_journal_paper_doi               10.1107/S1600536805018726
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C12 H13 N2)2 [Re O4] I3'
_chemical_formula_moiety         '2C12 H13 N2 +, O4 Re -, I3 -'
_chemical_formula_sum            'C24 H26 I3 N4 O4 Re'
_chemical_formula_weight         1001.40
_chemical_name_systematic
;
Bis[4,4'-dimethyl-2,2'-bipyridinium(+)] tetraoxorhenium triiodide
;
_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   'difmap (N-H) and geom (C-H)'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.41(3)
_cell_angle_beta                 85.10(3)
_cell_angle_gamma                74.07(3)
_cell_formula_units_Z            2
_cell_length_a                   9.667(2)
_cell_length_b                   12.096(2)
_cell_length_c                   14.185(3)
_cell_measurement_reflns_used    5240
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.96
_cell_volume                     1461.1(6)
_computing_cell_refinement       KM4CCD
_computing_data_collection       'KM4CCD (Oxford Diffraction, 2004)'
_computing_data_reduction        KM4CCD
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19623
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    7.363
_exptl_absorpt_correction_T_max  0.595
_exptl_absorpt_correction_T_min  0.378
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.606
_refine_diff_density_min         -1.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         6808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0325P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0590
_reflns_number_gt                5964
_reflns_number_total             6808
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6221.cif
_cod_data_source_block           I
_cod_original_cell_volume        1461.1(5)
_cod_database_code               2206194
_cod_database_fobs_code          2206194