FeCl~3~ behavior in acetonitrile: structures of [FeCl~2~(CH~3~CN)~4~][FeCl~4~] and [AlCl(CH~3~CN)~5~][FeCl~4~]~2~.CH~3~CN
Gao, Y.; Guery, J.; Jacoboni, C.; Acta Crystallographica Section C 49 (1993) 147–151; doi:10.1107/S0108270192009892

data_2002092
_publ_section_title
;
 FeCl~3~ behavior in acetonitrile: structures of
 [FeCl~2~(CH~3~CN)~4~][FeCl~4~] and
 [AlCl(CH~3~CN)~5~][FeCl~4~]~2~.CH~3~CN
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              147
_journal_page_last               151
_journal_paper_doi               10.1107/S0108270192009892
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C8 H12 Cl2 Fe N4 1+ , Cl4 Fe 1-'
_chemical_formula_structural     '[FeCl2(CH3CN)4][FeCl4]'
_chemical_formula_sum            'C8 H12 Cl6 Fe2 N4'
_chemical_formula_weight         488.62
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4670(10)
_cell_length_b                   14.8790(10)
_cell_length_c                   10.1125(8)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    293
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     2026.3(3)
_computing_cell_refinement       DIF4
_computing_data_collection       DIF4
_computing_data_reduction        REDU4
_computing_molecular_graphics    'Schakal (Keller, 1988)'
_computing_structure_refinement  Shelx76
_computing_structure_solution    'Shelx76 (option TANG)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'STOE-Siemens AED2'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Fine focus Siemens Mo X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6069
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        22.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    22.14
_exptl_absorpt_correction_T_max  0.7123
_exptl_absorpt_correction_T_min  0.4351
_exptl_absorpt_correction_type   'Gaussian (Shelx76; Sheldrick, 1976)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       needle
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.38
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     193
_refine_ls_number_reflns         1639
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.035
_reflns_number_observed          1639
_reflns_number_total             4297
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            du1009.cif
_cod_data_source_block           fecl3
_cod_original_cell_volume        2026.29
_cod_database_code               2002092