Crystal structure of bis(propane-1,3-diaminium) hexafluoridoaluminate diaquatetrafluoridoaluminate tetrahydrate
Abdi, Insaf; Al-Sadhan, Khulood; Ben Ali, Amor; Acta Crystallographica Section E 70 (2014) 471–473; doi:10.1107/S1600536814024155

data_2240183
_publ_section_title
;
 Crystal structure of bis(propane-1,3-diaminium) hexafluoridoaluminate
 diaquatetrafluoridoaluminate tetrahydrate
;
_journal_coeditor_code           CV5471
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              471
_journal_page_last               473
_journal_paper_doi               10.1107/S1600536814024155
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '(C3 H12 N2)2 [Al F6] [Al F4 (H2 O)2], 4H2 O'
_chemical_formula_moiety
'2(C3 H12 N2 2+), Al F6 3-, Al F4 H4 O2 -, 4(H2 O)'
_chemical_formula_sum            'C6 H36 Al2 F10 N4 O6'
_chemical_formula_weight         504.35
_chemical_name_systematic
;
Bis(propane-1,3-diaminium) hexafluoridoaluminate
diaquatetrafluoridoaluminate tetrahydrate
;
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.975(5)
_cell_length_b                   25.115(9)
_cell_length_c                   6.452(9)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2
_cell_volume                     2102(3)
_computing_cell_refinement
;
<i>STADI4</i>  (Stoe & Cie, 2002)
;
_computing_data_collection
;
<i>STADI4</i> (Stoe & Cie, 2002)
;
_computing_data_reduction
;
<i>X-RED</i> (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg, 2006)
;
_computing_publication_material
;
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXS97</i> (Sheldrick, 2008) within
<i>WinGX</i> (Farrugia, 2012)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Siemens AED2'
_diffrn_measurement_method       '2\q/\w scan'
_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    0.0324
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1371
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelets
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.481
_refine_ls_extinction_coef       0.0022(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>WinGX</i> (Farrugia, 2012)
;
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1371
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.262
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0452P)^2^+2.9098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                939
_reflns_number_total             1371
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5471sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        2103(3)
_cod_original_sg_symbol_Hall     '-C 2 2 '
_cod_database_code               2240183
_cod_database_fobs_code          2240183