data_global
#=========================================================================
# 1. SUBMISSION DETAILS
_publ_contact_author # Name and address of author for correspondence
;
    Zhong Sun
    College of Chemistry and Chemical Engineering
    Inner Mongolia University
    235 West University Road
    Hohhot 010021
    P. R. China
;
_publ_contact_author_phone +86-471-4990061-60318
_publ_contact_author_fax +86-471-4992981
_publ_contact_author_email cesz2008@126.com
_publ_requested_journal 'J. Mater. Chem.'
_publ_requested_coeditor_name ?
_publ_contact_letter ?
#=========================================================================
# 2. TITLE AND AUTHOR LIST
_publ_section_title
;
'One-dimensional Infinite Structures of [Al₂(OH)₄(H₂O)₄]X₂ 
(X = I, Br, Cl): An Aggregate of Al₂ Species and A Precursor of Al(OH)₃'
;
loop_
_publ_author_name
_publ_author_address

   'Zhong Sun'
;   College of Chemistry and Chemical Engineering
    Inner Mongolia University
    235 West University Road
    Hohhot 010021
    P. R. China
;
   'Hui Wang'
;   College of Chemistry and Chemical Engineering
    Inner Mongolia University
    235 West University Road
    Hohhot 010021
    P. R. China
;
   'Ying Zhang'
;   College of Chemistry and Chemical Engineering
    Inner Mongolia University
    235 West University Road
    Hohhot 010021
    P. R. China
;
   'Jingshuang Li'
;   College of Chemistry and Chemical Engineering
    Inner Mongolia University
    235 West University Road
    Hohhot 010021
    P. R. China
;
   'Yang Zhao'
;   College of Chemistry and Chemical Engineering
    Inner Mongolia University
    235 West University Road
    Hohhot 010021
    P. R. China
;
   'Wuning Jiang'
;   College of Chemistry and Chemical Engineering
    Inner Mongolia University
    235 West University Road
    Hohhot 010021
    P. R. China
;
   'Li Wang'
;   College of Chemistry and Chemical Engineering
    Inner Mongolia University
    235 West University Road
    Hohhot 010021
    P. R. China
;
#========================================================================= 
data_AlH6O4I 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
'polyaluminum iodide' 
; 
_chemical_name_common             'polyaluminum iodide' 
_chemical_melting_point           ? 
_chemical_formula_moiety          'Al H6 O4, I' 
_chemical_formula_sum 
 'Al H6 I O4' 
_chemical_formula_weight          223.93 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Al'  'Al'   0.2130   0.2455 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'I'  'I'  -0.3257   6.8362 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    'C 2/c' 
_symmetry_space_group_name_Hall   '-C 2yc'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y, -z+1/2' 
 'x+1/2, y+1/2, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y, z-1/2' 
 '-x+1/2, -y+1/2, -z' 
 'x+1/2, -y+1/2, z-1/2' 
 
_cell_length_a                    9.5813(5) 
_cell_length_b                    13.7150(7) 
_cell_length_c                    5.1668(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  121.962(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      576.02(5) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     296(2) 
_cell_measurement_reflns_used     432 
_cell_measurement_theta_min       6.32 
_cell_measurement_theta_max       59.97 
 
_exptl_crystal_description        powder 
_exptl_crystal_colour             brown 
_exptl_crystal_size_max           0.01 
_exptl_crystal_size_mid           0.01 
_exptl_crystal_size_min           0.01 
_exptl_crystal_density_meas       2.52 
_exptl_crystal_density_diffrn     2.582 
_exptl_crystal_density_method     'pycnometer' 
_exptl_crystal_F_000              416 
_exptl_absorpt_coefficient_mu     44.540 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   0.6643 
_exptl_absorpt_correction_T_max   0.6643 
_exptl_absorpt_process_details    'PANalytical HighScore Plus' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       296(2) 
_diffrn_radiation_wavelength      1.54060 
_diffrn_radiation_type            CuK\a1 
_diffrn_radiation_source          'anode rotated X-ray tube' 
_diffrn_radiation_monochromator   fixed 
_diffrn_measurement_device_type   'diffractometer' 
_diffrn_measurement_method        '2Theta/Theta scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             459 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.0155 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -5 
_diffrn_reflns_limit_l_max        4 
_diffrn_reflns_theta_min          6.32 
_diffrn_reflns_theta_max          59.97 
_reflns_number_total              435 
_reflns_number_gt                 432 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Rigaku DMAX-2500' 
_computing_cell_refinement        'PANalytical HighScore Plus' 
_computing_data_reduction         'Le Bail' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0400P)²+0.3333P] where P=(Fo²+2Fc²)/3'  
_atom_sites_solution_primary      Patterson 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    'difmap & geom' 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          435 
_refine_ls_number_parameters      35 
_refine_ls_number_restraints      3 
_refine_ls_R_factor_all           0.0170 
_refine_ls_R_factor_gt            0.0169 
_refine_ls_wR_factor_ref          0.0505 
_refine_ls_wR_factor_gt           0.0504 
_refine_ls_goodness_of_fit_ref    1.073 
_refine_ls_restrained_S_all       1.069 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
I I 0.0000 0.651137(15) 0.7500 0.02438(19) Uani 1 2 d S . . 
Al Al 0.5000 0.44817(11) 0.2500 0.0328(3) Uani 1 2 d S . . 
O1 O 0.6205(3) 0.53770(14) 0.1764(5) 0.0448(5) Uani 1 1 d . . . 
H1 H 0.7066 0.5649 0.3014 0.054 Uiso 1 1 calc R . . 
O2 O 0.3589(4) 0.34843(10) 0.2308(7) 0.0332(7) Uani 1 1 d D . . 
H2A H 0.273(3) 0.3538(15) 0.230(10) 0.040 Uiso 1 1 d D . . 
H2B H 0.387(3) 0.2913(6) 0.273(7) 0.040 Uiso 1 1 d D . . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
I 0.0242(3) 0.0258(3) 0.0222(3) 0.000 0.0117(2) 0.000 
Al 0.0320(8) 0.0348(8) 0.0312(8) 0.000 0.0164(6) 0.000 
O1 0.0457(13) 0.0450(12) 0.0433(13) 0.0018(8) 0.0232(11) 0.0019(8) 
O2 0.0342(17) 0.0345(16) 0.0294(17) -0.0010(6) 0.0158(14) -0.0022(6)
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Al O1 1.857(2) 2_655 ? 
Al O1 1.857(2) . ? 
Al O1 1.879(2) 6_566 ? 
Al O1 1.879(2) 5_665 ? 
Al O2 1.889(3) . ? 
Al O2 1.889(3) 2_655 ? 
Al Al 2.9488(14) 5_666 ? 
Al Al 2.9488(14) 5_665 ? 
O1 Al 1.879(2) 5_665 ? 
O1 H1 0.8200 . ? 
O2 H2A 0.8199(11) . ? 
O2 H2B 0.8199(10) . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
O1 Al O1 97.23(14) 2_655 . ? 
O1 Al O1 75.79(12) 2_655 6_566 ? 
O1 Al O1 96.27(10) . 6_566 ? 
O1 Al O1 96.27(10) 2_655 5_665 ? 
O1 Al O1 75.79(12) . 5_665 ? 
O1 Al O1 168.16(15) 6_566 5_665 ? 
O1 Al O2 89.10(11) 2_655 . ? 
O1 Al O2 166.73(12) . . ? 
O1 Al O2 96.59(12) 6_566 . ? 
O1 Al O2 91.99(12) 5_665 . ? 
O1 Al O2 166.73(12) 2_655 2_655 ? 
O1 Al O2 89.10(11) . 2_655 ? 
O1 Al O2 91.99(12) 6_566 2_655 ? 
O1 Al O2 96.59(12) 5_665 2_655 ? 
O2 Al O2 87.19(17) . 2_655 ? 
O1 Al Al 38.15(8) 2_655 5_666 ? 
O1 Al Al 98.56(9) . 5_666 ? 
O1 Al Al 37.63(7) 6_566 5_666 ? 
O1 Al Al 133.83(9) 5_665 5_666 ? 
O2 Al Al 93.62(9) . 5_666 ? 
O2 Al Al 129.43(10) 2_655 5_666 ? 
O1 Al Al 98.56(9) 2_655 5_665 ? 
O1 Al Al 38.15(8) . 5_665 ? 
O1 Al Al 133.83(9) 6_566 5_665 ? 
O1 Al Al 37.63(7) 5_665 5_665 ? 
O2 Al Al 129.43(10) . 5_665 ? 
O2 Al Al 93.62(9) 2_655 5_665 ? 
Al Al Al 122.35(10) 5_666 5_665 ? 
Al O1 Al 104.21(12) . 5_665 ? 
Al O1 H1 127.9 . . ? 
Al O1 H1 127.9 5_665 . ? 
Al O2 H2A 128.3(15) . . ? 
Al O2 H2B 123.5(15) . . ? 
H2A O2 H2B 106(3) . . ? 
 
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
O1 Al O1 Al -94.67(11) 2_655 . . 5_665 ? 
O1 Al O1 Al -171.07(11) 6_566 . . 5_665 ? 
O1 Al O1 Al 0.0 5_665 . . 5_665 ? 
O2 Al O1 Al 23.3(5) . . . 5_665 ? 
O2 Al O1 Al 97.02(13) 2_655 . . 5_665 ? 
Al Al O1 Al -133.18(9) 5_666 . . 5_665 ? 
 
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              59.97 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    0.377 
_refine_diff_density_min   -0.436 
_refine_diff_density_rms    0.101  
#End of Crystallographic Information File
data_AlH6O4Br 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
'polyaluminum bromide' 
; 
_chemical_name_common             'polyaluminum bromide' 
_chemical_melting_point           ? 
_chemical_formula_moiety          'Al H6 O4, Br' 
_chemical_formula_sum 
 'Al Br H6 O4' 
_chemical_formula_weight          176.94 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Al'  'Al'   0.2130   0.2455 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Br'  'Br'  -0.6763   1.2805 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    'C 2/c'
_symmetry_space_group_name_Hall   '-C 2yc' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y, -z+1/2' 
 'x+1/2, y+1/2, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y, z-1/2' 
 '-x+1/2, -y+1/2, -z' 
 'x+1/2, -y+1/2, z-1/2' 
 
_cell_length_a                    9.1124(2) 
_cell_length_b                    13.3718(4) 
_cell_length_c                    5.1453(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  122.958(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      526.06(3)
_cell_formula_units_Z             4 
_cell_measurement_temperature     296(2) 
_cell_measurement_reflns_used     392 
_cell_measurement_theta_min       6.62 
_cell_measurement_theta_max       59.94 
 
_exptl_crystal_description        powder 
_exptl_crystal_colour             'light yellow' 
_exptl_crystal_size_max           0.01 
_exptl_crystal_size_mid           0.01 
_exptl_crystal_size_min           0.01 
_exptl_crystal_density_meas       2.22 
_exptl_crystal_density_diffrn     2.234 
_exptl_crystal_density_method     'pycnometer' 
_exptl_crystal_F_000              344 
_exptl_absorpt_coefficient_mu     11.588 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   0.8929 
_exptl_absorpt_correction_T_max   0.8929 
_exptl_absorpt_process_details    'PANalytical HighScore Plus' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       296(2) 
_diffrn_radiation_wavelength      1.54060 
_diffrn_radiation_type            CuK\a1 
_diffrn_radiation_source          'anode rotated X-ray tube' 
_diffrn_radiation_monochromator   Fixed 
_diffrn_measurement_device_type   'diffractometer' 
_diffrn_measurement_method        '2-theta/theta scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             414 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.0176 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -5 
_diffrn_reflns_limit_l_max        4 
_diffrn_reflns_theta_min          6.62 
_diffrn_reflns_theta_max          59.94 
_reflns_number_total              392 
_reflns_number_gt                 390 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Rigaku DMAX-2500' 
_computing_cell_refinement        'PANalytical HighScore Plus' 
_computing_data_reduction         'Le Bail' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0477P)²+0.1555P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      Patterson 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    'difmap & geom' 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          392 
_refine_ls_number_parameters      35 
_refine_ls_number_restraints      3 
_refine_ls_R_factor_all           0.0205 
_refine_ls_R_factor_gt            0.0205 
_refine_ls_wR_factor_ref          0.0580 
_refine_ls_wR_factor_gt           0.0580 
_refine_ls_goodness_of_fit_ref    1.060 
_refine_ls_restrained_S_all       1.055 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Br Br 0.0000 0.655371(16) 0.7500 0.0118(2) Uani 1 2 d S . . 
Al Al 0.5000 0.45245(7) 0.2500 0.0187(3) Uani 1 2 d S . . 
O1 O 0.63765(12) 0.53916(7) 0.1870(2) 0.0071(3) Uani 1 1 d . . . 
H1 H 0.7311 0.5660 0.3127 0.009 Uiso 1 1 calc R . . 
O2 O 0.3521(2) 0.33832(8) 0.2317(4) 0.0118(4) Uani 1 1 d D . . 
H2A H 0.2658(19) 0.3491(9) 0.239(6) 0.014 Uiso 1 1 d D . . 
H2B H 0.3843(19) 0.2815(5) 0.298(4) 0.014 Uiso 1 1 d D . . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Br 0.0113(3) 0.0119(3) 0.0129(3) 0.000 0.0069(2) 0.000 
Al 0.0181(5) 0.0193(5) 0.0192(5) 0.000 0.0105(4) 0.000 
O1 0.0062(5) 0.0077(6) 0.0082(5) 0.0003(4) 0.0043(4) 0.0007(4) 
O2 0.0104(8) 0.0126(9) 0.0126(9) 0.0001(4) 0.0065(7) 0.0004(4) 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Al O1 1.8614(10) . ? 
Al O1 1.8614(9) 2_655 ? 
Al O1 1.8904(9) 6_566 ? 
Al O1 1.8904(9) 5_665 ? 
Al O2 2.0043(14) . ? 
Al O2 2.0043(14) 2_655 ? 
Al Al 2.8697(9) 5_666 ? 
Al Al 2.8697(9) 5_665 ? 
O1 Al 1.8904(9) 5_665 ? 
O1 H1 0.8200 . ? 
O2 H2A 0.8200(10) . ? 
O2 H2B 0.8198(10) . ?  
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
O1 Al O1 102.94(7) . 2_655 ? 
O1 Al O1 95.52(5) . 6_566 ? 
O1 Al O1 80.21(5) 2_655 6_566 ? 
O1 Al O1 80.21(5) . 5_665 ? 
O1 Al O1 95.52(5) 2_655 5_665 ? 
O1 Al O1 173.20(9) 6_566 5_665 ? 
O1 Al O2 164.98(6) . . ? 
O1 Al O2 89.01(5) 2_655 . ? 
O1 Al O2 95.45(6) 6_566 . ? 
O1 Al O2 89.73(6) 5_665 . ? 
O1 Al O2 89.01(5) . 2_655 ? 
O1 Al O2 164.98(6) 2_655 2_655 ? 
O1 Al O2 89.73(6) 6_566 2_655 ? 
O1 Al O2 95.45(6) 5_665 2_655 ? 
O2 Al O2 80.82(9) . 2_655 ? 
O1 Al Al 102.04(5) . 5_666 ? 
O1 Al Al 40.48(3) 2_655 5_666 ? 
O1 Al Al 39.73(3) 6_566 5_666 ? 
O1 Al Al 135.77(5) 5_665 5_666 ? 
O2 Al Al 92.95(5) . 5_666 ? 
O2 Al Al 128.56(5) 2_655 5_666 ? 
O1 Al Al 40.48(3) . 5_665 ? 
O1 Al Al 102.04(5) 2_655 5_665 ? 
O1 Al Al 135.77(5) 6_566 5_665 ? 
O1 Al Al 39.73(3) 5_665 5_665 ? 
O2 Al Al 128.56(5) . 5_665 ? 
O2 Al Al 92.95(5) 2_655 5_665 ? 
Al Al Al 127.40(7) 5_666 5_665 ? 
Al O1 Al 99.79(5) . 5_665 ? 
Al O1 H1 130.1 . . ? 
Al O1 H1 130.1 5_665 . ? 
Al O2 H2A 120.1(9) . . ? 
Al O2 H2B 127.4(10) . . ? 
H2A O2 H2B 106(2) . . ?
 
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
O1 Al O1 Al -93.47(5) 2_655 . . 5_665 ? 
O1 Al O1 Al -174.66(7) 6_566 . . 5_665 ? 
O1 Al O1 Al 0.0 5_665 . . 5_665 ? 
O2 Al O1 Al 48.6(2) . . . 5_665 ? 
O2 Al O1 Al 95.71(7) 2_655 . . 5_665 ? 
Al Al O1 Al -134.96(6) 5_666 . . 5_665 ? 
 
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              59.94 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    0.397 
_refine_diff_density_min   -0.378 
_refine_diff_density_rms    0.109 
#End of Crystallographic Information File
data_AlH6O4Cl 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
'polyaluminum chloride' 
; 
_chemical_name_common             'polyaluminum chloride' 
_chemical_melting_point           ? 
_chemical_formula_moiety          'Al H6 O4, Cl' 
_chemical_formula_sum 
 'Al Cl H6 O4' 
_chemical_formula_weight          132.48 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Al'  'Al'   0.2130   0.2455 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cl'  'Cl'   0.3639   0.7018 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    'C 2/c' 
_symmetry_space_group_name_Hall   '-C 2yc'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y, -z+1/2' 
 'x+1/2, y+1/2, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y, z-1/2' 
 '-x+1/2, -y+1/2, -z' 
 'x+1/2, -y+1/2, z-1/2' 
 
_cell_length_a                    8.7820(4) 
_cell_length_b                    13.2143(7) 
_cell_length_c                    5.1284(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  123.803(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      494.54(4) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     296(2) 
_cell_measurement_reflns_used     366 
_cell_measurement_theta_min       6.70 
_cell_measurement_theta_max       59.97 
 
_exptl_crystal_description        powder 
_exptl_crystal_colour             white 
_exptl_crystal_size_max           0.01 
_exptl_crystal_size_mid           0.01 
_exptl_crystal_size_min           0.01 
_exptl_crystal_density_meas       1.78 
_exptl_crystal_density_diffrn     1.779 
_exptl_crystal_density_method     'pycnometer' 
_exptl_crystal_F_000              272 
_exptl_absorpt_coefficient_mu     7.829 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   0.9258 
_exptl_absorpt_correction_T_max   0.9258 
_exptl_absorpt_process_details    'PANalytical HighScore Plus' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       296(2) 
_diffrn_radiation_wavelength      1.54060 
_diffrn_radiation_type            CuK\a1 
_diffrn_radiation_source          'anode rotated X-ray tube' 
_diffrn_radiation_monochromator   Fixed 
_diffrn_measurement_device_type   'diffractometer' 
_diffrn_measurement_method        '2-theta/theta scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             388 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.0168 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -5 
_diffrn_reflns_limit_l_max        4 
_diffrn_reflns_theta_min          6.70 
_diffrn_reflns_theta_max          59.97 
_reflns_number_total              366 
_reflns_number_gt                 365 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Rigaku DMAX-2500' 
_computing_cell_refinement        'PANalytical HighScore Plus' 
_computing_data_reduction         'Le Bail' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0483P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      Patterson 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    'difmap & geom' 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          366 
_refine_ls_number_parameters      35 
_refine_ls_number_restraints      3 
_refine_ls_R_factor_all           0.0228 
_refine_ls_R_factor_gt            0.0228 
_refine_ls_wR_factor_ref          0.0535 
_refine_ls_wR_factor_gt           0.0535 
_refine_ls_goodness_of_fit_ref    1.071 
_refine_ls_restrained_S_all       1.066 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Cl Cl 0.0000 0.660415(14) 0.7500 0.0110(2) Uani 1 2 d S . . 
Al Al 0.5000 0.44838(2) 0.2500 0.0084(2) Uani 1 2 d S . . 
O1 O 0.63578(5) 0.53927(4) 0.17868(9) 0.0069(2) Uani 1 1 d . . . 
H1 H 0.7329 0.5670 0.3080 0.008 Uiso 1 1 calc R . . 
O2 O 0.35121(9) 0.33865(4) 0.23840(14) 0.0134(3) Uani 1 1 d D . . 
H2A H 0.2602(8) 0.3486(5) 0.242(2) 0.016 Uiso 1 1 d D . . 
H2B H 0.3843(9) 0.2807(2) 0.3016(17) 0.016 Uiso 1 1 d D . . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Cl 0.0107(3) 0.0106(3) 0.0124(3) 0.000 0.0069(2) 0.000 
Al 0.0082(3) 0.0081(3) 0.0098(3) 0.000 0.0055(2) 0.000 
O1 0.0068(3) 0.0064(4) 0.0082(4) 0.0003(2) 0.0046(3) 0.0000(2) 
O2 0.0129(4) 0.0130(4) 0.0151(4) 0.00018(19) 0.0082(4) -0.00009(17) 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Al O1 1.8344(4) 6_566 ? 
Al O1 1.8344(4) 5_665 ? 
Al O1 1.8664(4) . ? 
Al O1 1.8664(4) 2_655 ? 
Al O2 1.9305(6) 2_655 ? 
Al O2 1.9305(6) . ? 
Al Al 2.9046(3) 5_666 ? 
Al Al 2.9046(3) 5_665 ? 
O1 Al 1.8344(4) 5_665 ? 
O1 H1 0.8200 . ? 
O2 H2A 0.8198(10) . ? 
O2 H2B 0.8197(10) . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
O1 Al O1 169.79(4) 6_566 5_665 ? 
O1 Al O1 96.744(16) 6_566 . ? 
O1 Al O1 76.59(2) 5_665 . ? 
O1 Al O1 76.59(2) 6_566 2_655 ? 
O1 Al O1 96.744(16) 5_665 2_655 ? 
O1 Al O1 99.89(3) . 2_655 ? 
O1 Al O2 93.00(2) 6_566 2_655 ? 
O1 Al O2 94.66(3) 5_665 2_655 ? 
O1 Al O2 89.66(3) . 2_655 ? 
O1 Al O2 166.55(2) 2_655 2_655 ? 
O1 Al O2 94.66(3) 6_566 . ? 
O1 Al O2 93.00(2) 5_665 . ? 
O1 Al O2 166.55(2) . . ? 
O1 Al O2 89.66(3) 2_655 . ? 
O2 Al O2 82.63(4) 2_655 . ? 
O1 Al Al 38.687(14) 6_566 5_666 ? 
O1 Al Al 134.19(2) 5_665 5_666 ? 
O1 Al Al 100.63(2) . 5_666 ? 
O1 Al Al 37.903(13) 2_655 5_666 ? 
O2 Al Al 131.150(18) 2_655 5_666 ? 
O2 Al Al 92.73(2) . 5_666 ? 
O1 Al Al 134.19(2) 6_566 5_665 ? 
O1 Al Al 38.687(14) 5_665 5_665 ? 
O1 Al Al 37.903(13) . 5_665 ? 
O1 Al Al 100.63(2) 2_655 5_665 ? 
O2 Al Al 92.73(2) 2_655 5_665 ? 
O2 Al Al 131.150(18) . 5_665 ? 
Al Al Al 123.968(19) 5_666 5_665 ? 
Al O1 Al 103.41(2) 5_665 . ? 
Al O1 H1 128.3 5_665 . ? 
Al O1 H1 128.3 . . ? 
Al O2 H2A 122.0(5) . . ? 
Al O2 H2B 127.3(4) . . ? 
H2A O2 H2B 106(2) . . ? 
 
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
O1 Al O1 Al -172.14(3) 6_566 . . 5_665 ? 
O1 Al O1 Al 0.0 5_665 . . 5_665 ? 
O1 Al O1 Al -94.64(2) 2_655 . . 5_665 ? 
O2 Al O1 Al 94.87(3) 2_655 . . 5_665 ? 
O2 Al O1 Al 40.04(11) . . . 5_665 ? 
Al Al O1 Al -133.18(2) 5_666 . . 5_665 ? 
 
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              59.97 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    0.245 
_refine_diff_density_min   -0.235 
_refine_diff_density_rms    0.072 
#End of Crystallographic Information File