Synthesis and crystal structures of [Al(H~2~O)~6~](SO~4~)NO~3~·2H~2~O and [Al(H~2~O)~6~](SO~4~)Cl·H~2~O
Svensson, Fredric G.; Acta Crystallographica Section E 77 (2021) 58–61; doi:10.1107/S2056989020015741

data_2243708
_publ_section_title
;
 Synthesis and crystal structures of
 [Al(H~2~O)~6~](SO~4~)NO~3~&#x00B7;2H~2~O and
 [Al(H~2~O)~6~](SO~4~)Cl&#x00B7;H~2~O
;
_journal_coeditor_code           WM5585
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              58
_journal_page_last               61
_journal_paper_doi               10.1107/S2056989020015741
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Al (H2 O)6] (N O3) (S O4), 2H2 O'
_chemical_formula_moiety         'Al H12 O6 3+, O4 S 2-, N O3 -, 2(H2 O)'
_chemical_formula_sum            'Al H16 N O15 S'
_chemical_formula_weight         329.18
_chemical_name_systematic
;
Hexaquaaluminium sulfate nitrate dihydrate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        '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
_cell_angle_alpha                77.340(6)
_cell_angle_beta                 89.561(7)
_cell_angle_gamma                82.712(7)
_cell_formula_units_Z            2
_cell_length_a                   6.088(4)
_cell_length_b                   7.377(5)
_cell_length_c                   13.721(9)
_cell_measurement_reflns_used    3914
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.37
_cell_measurement_theta_min      2.85
_cell_volume                     596.3(7)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX2 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
MERCURY (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4506
_diffrn_reflns_theta_full        23.42
_diffrn_reflns_theta_max         23.42
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_T_max  0.9915
_exptl_absorpt_correction_T_min  0.9192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2015)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.383
_refine_ls_extinction_coef       0.021(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         1642
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0404P)^2^+0.6205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                1519
_reflns_number_total             1642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wm5585sup1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'H16 Al N O15 S'
_cod_database_code               2243708