1,4-Diferrocenyl-2-methylpiperazine-1,4-diium bis(trifluoroacetate)
Chen, Fang; Acta Crystallographica Section E 65 (2009) m961–; doi:10.1107/S160053680902426X

data_2222859
_publ_section_title
;
 1,4-Diferrocenyl-2-methylpiperazine-1,4-diium bis(trifluoroacetate)
;
_journal_coeditor_code           RZ2338
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m961
_journal_paper_doi               10.1107/S160053680902426X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Fe2 (C5 H5)2 (C17 H24 N2)] (C2 F3 O2)2'
_chemical_formula_moiety         'C27 H34 Fe2 N2 2+, 2(C2 F3 O2 -)'
_chemical_formula_sum            'C31 H34 F6 Fe2 N2 O4'
_chemical_formula_weight         724.30
_chemical_name_systematic
;
1,4-Diferrocenyl-2-methylpiperazine-1,4-diium bis(trifluoroacetate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.998(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.922(3)
_cell_length_b                   9.7977(16)
_cell_length_c                   13.628(4)
_cell_measurement_reflns_used    3933
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      2.5757
_cell_volume                     1567.7(7)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku SCXmini'
_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  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15611
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0.1064
_diffrn_standards_interval_count 3804
_diffrn_standards_interval_time  0.0430
_diffrn_standards_number         3804
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744.0
_exptl_crystal_size_max          0.2700
_exptl_crystal_size_mid          0.2500
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.705
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0776
_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^)+(0.1088P)^2^+3.5578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2175
_refine_ls_wR_factor_ref         0.2242
_reflns_number_gt                3117
_reflns_number_total             3592
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2338.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2222859
_cod_database_fobs_code          2222859