5,6-Dihydro-1,10-phenanthroline-1,10-diium μ-oxido-bis[pentafluoridotantalate(V)]
Meng, Zhao-Hui; Feng, Yu-Quan; Chen, Xin-Feng; Acta Crystallographica Section E 68 (2012) m561–; doi:10.1107/S1600536812014742

data_2234828
_publ_section_title
;
 5,6-Dihydro-1,10-phenanthroline-1,10-diium
 \m-oxido-bis[pentafluoridotantalate(V)]
;
_journal_coeditor_code           WM2602
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m561
_journal_paper_doi               10.1107/S1600536812014742
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C12 H12 N2) [Ta2 F10 O]'
_chemical_formula_moiety         'C12 H12 N2 2+, F10 O Ta2 2-'
_chemical_formula_sum            'C12 H12 F10 N2 O Ta2'
_chemical_formula_weight         752.14
_chemical_name_systematic
;
5,6-Dihydro-1,10-phenanthroline-1,10-diium
\m-oxido-bis[pentafluoridotantalate(V)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.093(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.536(2)
_cell_length_b                   11.3031(17)
_cell_length_c                   11.5316(17)
_cell_measurement_reflns_used    3156
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.35
_cell_volume                     1764.3(5)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4738
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    12.499
_exptl_absorpt_correction_T_max  0.2251
_exptl_absorpt_correction_T_min  0.1788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.956
_refine_diff_density_min         -1.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0284
_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^)+(0.0278P)^2^+20.5568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                1573
_reflns_number_total             1725
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2602.cif
_cod_data_source_block           I
_cod_original_cell_volume        1764.4(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2234828
_cod_database_fobs_code          2234828