<i>trans</i>-Dioxidotetrapyridinerhenium(V) triiodide
Siczek, Miłosz; Krawczyk, Marta S.; Lis, Tadeusz; Acta Crystallographica Section E 65 (2009) m1057–; doi:10.1107/S1600536809030724

data_2223063
_publ_section_title
;
 <i>trans</i>-Dioxidotetrapyridinerhenium(V) triiodide
;
_journal_coeditor_code           HB5027
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1057
_journal_paper_doi               10.1107/S1600536809030724
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Re O2 (C5 H5 N)4] I3'
_chemical_formula_moiety         'C20 H20 N4 O2 Re +, I3 -'
_chemical_formula_sum            'C20 H20 I3 N4 O2 Re'
_chemical_formula_weight         915.30
_chemical_name_common
'trans-dioxidotetra(pyridine)rhenium(V) triiodide'
_chemical_name_systematic
;
<i>trans</i>-dioxidotetra(pyridine)rhenium(V) 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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.45(4)
_cell_angle_beta                 102.41(4)
_cell_angle_gamma                104.10(4)
_cell_formula_units_Z            1
_cell_length_a                   7.993(3)
_cell_length_b                   9.100(3)
_cell_length_c                   9.356(3)
_cell_measurement_reflns_used    11676
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.41
_cell_measurement_theta_min      4.48
_cell_volume                     641.3(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'XP in SHEXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur PX KM-4-CCD'
_diffrn_measurement_method       '\f and \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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11244
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         4.48
_exptl_absorpt_coefficient_mu    8.37
_exptl_absorpt_correction_T_max  0.656
_exptl_absorpt_correction_T_min  0.411
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             418
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.396
_refine_diff_density_min         -1.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         4298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0080P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0304
_refine_ls_wR_factor_ref         0.0307
_reflns_number_gt                3593
_reflns_number_total             4298
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5027.cif
_cod_data_source_block           I
_cod_database_code               2223063
_cod_database_fobs_code          2223063