Bis(propane-1,3-diaminium) hexafluoridoferrate(III) fluoride trihydrate
Zouaghi, Aymen; BenAli, Amor; Maisonneuve, Vincent; Leblanc, Marc; Acta Crystallographica Section E 66 (2010) m702–m703; doi:10.1107/S1600536810018039

data_2226350
_publ_section_title
;
 Bis(propane-1,3-diaminium) hexafluoridoferrate(III) fluoride
 trihydrate
;
_journal_coeditor_code           ZS2036
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m702
_journal_page_last               m703
_journal_paper_doi               10.1107/S1600536810018039
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C3 H12 N2)2 [Fe F6] F, 3H2 O'
_chemical_formula_moiety         '2(C3 H12 N2 2+), F6 Fe 3-, F -, 3(H2 O)'
_chemical_formula_sum            'C6 H30 F7 Fe N4 O3'
_chemical_formula_weight         395.18
_chemical_name_systematic
;
Bis(propane-1,3-diaminium) hexafluoridoferrate(III) fluoride trihydrate
;
_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           SHELXL97
_cell_angle_alpha                106.959(7)
_cell_angle_beta                 95.379(6)
_cell_angle_gamma                118.914(9)
_cell_formula_units_Z            2
_cell_length_a                   9.8440(10)
_cell_length_b                   9.8470(10)
_cell_length_c                   10.7740(8)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      5
_cell_volume                     839.35(17)
_computing_cell_refinement       '<i>STADI4</i> (Stoe & Cie, 1998)'
_computing_data_collection       '<i>STADI4</i> (Stoe & Cie, 1998)'
_computing_data_reduction        '<i>X-RED</i> (Stoe & Cie, 1998)'
_computing_molecular_graphics
'<i>DIAMOND</i> (Brandenburg & Putz, 2004) and <i>ORTEP-3</i> (Farrugia, 1997)'
_computing_publication_material  '<i>enCIFer</i> (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement
'<i>SHELXL97</i> (Sheldrick, 2008) within <i>WinGX</i> (Farrugia, 1999)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'SIEMENS AED2 diffractometer'
_diffrn_measurement_method       '2\q/\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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2920
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0485P)^2^+0.4679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                2599
_reflns_number_total             2920
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2036.cif
_cod_data_source_block           I
_cod_database_code               2226350
_cod_database_fobs_code          2226350