Crystal structure of bis(propane-1,3-diammonium) hexafluoridoaluminate fluoride trihydrate
Abdi, I.; Al-Sadhan, K. A.; Ben Ali, A.; Acta Crystallographica Section E 70 (2014) m335–m336; doi:10.1107/S1600536814018844

data_2239937
_publ_section_title
;
 Crystal structure of bis(propane-1,3-diammonium) hexafluoridoaluminate
 fluoride trihydrate
;
_journal_coeditor_code           CQ2011
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m335
_journal_page_last               m336
_journal_paper_doi               10.1107/S1600536814018844
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '(C3 H10 N2)2 [Al F6] F, 3H2 O'
_chemical_formula_moiety         '2(C3 H12 N2 2+), Al F6 3-, F -, 3(H2 O)'
_chemical_formula_sum            'C6 H30 Al F7 N4 O3'
_chemical_formula_weight         366.31
_chemical_name_systematic
;
Bis(propane-1,3-diammonium) hexafluoridoaluminate 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           SHELXL-97
_cell_angle_alpha                70.01(2)
_cell_angle_beta                 67.89(2)
_cell_angle_gamma                59.770(10)
_cell_formula_units_Z            2
_cell_length_a                   9.825(2)
_cell_length_b                   9.974(3)
_cell_length_c                   10.697(2)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      5.00
_cell_volume                     823.8(4)
_computing_cell_refinement       '<i>STADI4</i> (Stoe, 1998)'
_computing_data_collection       '<i>STADI4</i> (Stoe, 1998)'
_computing_data_reduction        'X-RED (Stoe, 1998)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2001) and ORTEP-3 for Windows (Farrugia,
2012)
;
_computing_publication_material  'enCIFer (Allen <i>et al.</i>, 2004)'
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) and WinGX (Farrugia, 2012)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Siemens AED2 diffractometer'
_diffrn_measurement_method       '2\q/\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3411
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.608
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.536
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3411
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;'calc w=1/[\s^2^(Fo^2^)+(0.1177P)^2^+0.6344P]
where P=(Fo^2^+2Fc^2^)/3'
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1834
_reflns_number_gt                3046
_reflns_number_total             3411
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cq2011sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        823.8(3)
_cod_database_code               2239937
_cod_database_fobs_code          2239937
_shelx_res_checksum              23898
_shelxl_version_number           .2013