2,2'-[(1<i>E</i>,2<i>E</i>)-1,2-Bis(hydroxyimino)ethane-1,2-diyl]dipyridinium hexachloridorhenate(IV)
Krawczyk, Monika K.; Krawczyk, Marta S.; Siczek, Miłosz; Lis, Tadeusz; Acta Crystallographica Section E 68 (2012) m1174–m1175; doi:10.1107/S1600536812035052

data_2236679
_publ_section_title
;
 2,2'-[(1<i>E</i>,2<i>E</i>)-1,2-Bis(hydroxyimino)ethane-1,2-diyl]dipyridinium
 hexachloridorhenate(IV)
;
_journal_coeditor_code           VN2047
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1174
_journal_page_last               m1175
_journal_paper_doi               10.1107/S1600536812035052
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C12 H12 N4 O2) [Re Cl6]'
_chemical_formula_moiety         'C12 H12 N4 O2 2+, Cl6 Re 2-'
_chemical_formula_sum            'C12 H12 Cl6 N4 O2 Re'
_chemical_formula_weight         643.16
_chemical_name_systematic
;
2,2'-[(1<i>E</i>,2<i>E</i>)-1,2-Bis(hydroxyimino)ethane-1,2-diyl]dipyridinium
hexachloridorhenate(IV)
;
_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                85.44(3)
_cell_angle_beta                 73.85(3)
_cell_angle_gamma                65.12(4)
_cell_formula_units_Z            1
_cell_length_a                   7.836(3)
_cell_length_b                   8.051(3)
_cell_length_c                   8.733(3)
_cell_measurement_reflns_used    10732
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.54
_cell_measurement_theta_min      2.79
_cell_volume                     479.6(4)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics
;XP in SHELXTL (Sheldrick, 2008) and
 <i>DIAMOND</i> (Brandenburg,
2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'Agilent 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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9670
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         38.54
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    7.184
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.439
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             305
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.405
_refine_diff_density_min         -1.018
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         4738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0120P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0379
_refine_ls_wR_factor_ref         0.0385
_reflns_number_gt                4464
_reflns_number_total             4738
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vn2047.cif
_cod_data_source_block           I
_cod_original_cell_volume        479.6(3)
_cod_database_code               2236679
_cod_database_fobs_code          2236679