#------------------------------------------------------------------------------
#$Date: 2016-02-13 13:50:18 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/94/1519484.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1519484
loop_
_publ_author_name
'Jones, Ray C.F.'
'Coles, Simon J.'
'Hursthouse, Michael B.'
_publ_section_title
;
 AlH12O10S
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              938
_journal_year                    2002
_chemical_formula_sum            'Al H12 O10 S'
_chemical_formula_weight         231.14
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.868(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.0144(3)
_cell_length_b                   7.2114(2)
_cell_length_c                   24.3118(7)
_cell_measurement_reflns_used    2662
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.24
_cell_measurement_theta_min      5.11
_cell_volume                     1734.76(9)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
;
'DENZO (Otwinowski and Minor, 1997) & COLLECT (Hooft, 1998) '
;
_computing_data_reduction        'DENZO and COLLECT'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method       'ω and φ scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            4886
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.9328
_exptl_absorpt_correction_T_min  0.8553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV Blessing (1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0025(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0521P)²+1.3116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0804
_reflns_number_gt                1693
_reflns_number_total             1844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-938.cif
_cod_data_source_block           s92
_cod_depositor_comments
;
Citation :
Jones, Ray C.F. and Coles, Simon J. and Hursthouse, Michael B. (2002) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/938)

More at:
http://ecrystals.chem.soton.ac.uk/938/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1519484
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'
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
H5A H 0.337(2) -0.108(3) 0.3041(9) 0.023(5) Uiso 1 1 d . . .
H5B H 0.419(2) -0.232(4) 0.2928(10) 0.039(7) Uiso 1 1 d . . .
H6A H 0.412(2) 0.351(4) 0.2951(10) 0.037(6) Uiso 1 1 d . . .
H6B H 0.320(3) 0.279(3) 0.2730(9) 0.025(7) Uiso 1 1 d . . .
H7A H 0.662(2) 0.151(3) 0.3364(9) 0.024(5) Uiso 1 1 d . . .
H7B H 0.655(2) -0.034(3) 0.3415(9) 0.022(5) Uiso 1 1 d . . .
H8A H 0.354(2) -0.195(3) 0.4240(10) 0.033(6) Uiso 1 1 d . . .
H8B H 0.451(2) -0.298(4) 0.4453(9) 0.031(6) Uiso 1 1 d . . .
H9A H 0.502(3) 0.270(4) 0.4328(10) 0.039(7) Uiso 1 1 d . . .
H9B H 0.390(2) 0.188(3) 0.4122(9) 0.029(5) Uiso 1 1 d . . .
H10A H 0.302(2) 0.121(3) 0.5460(9) 0.022(5) Uiso 1 1 d . . .
H10B H 0.248(3) 0.029(3) 0.5009(12) 0.036(7) Uiso 1 1 d . . .
Al1 Al 0.5000 0.06127(8) 0.2500 0.01432(18) Uani 1 2 d S . .
O5 O 0.38615(11) -0.14372(15) 0.28196(4) 0.0111(2) Uani 1 1 d . . .
O6 O 0.38405(14) 0.25864(15) 0.28065(5) 0.0135(2) Uani 1 1 d . . .
O7 O 0.64181(12) 0.05941(15) 0.32066(4) 0.0137(2) Uani 1 1 d . . .
Al2 Al 0.5000 0.0000 0.5000 0.01560(18) Uani 1 2 d S . .
O8 O 0.41273(12) -0.21606(15) 0.45313(4) 0.0140(2) Uani 1 1 d . . .
O9 O 0.46462(13) 0.17515(17) 0.43274(5) 0.0194(3) Uani 1 1 d . . .
O10 O 0.31162(12) 0.05219(16) 0.52129(5) 0.0172(3) Uani 1 1 d . . .
O1 O 0.08978(11) 0.01149(14) 0.43159(4) 0.0121(2) Uani 1 1 d . . .
O2 O 0.20035(10) 0.23533(13) 0.38090(4) 0.0113(2) Uani 1 1 d . . .
O3 O 0.22500(10) -0.09292(13) 0.36405(4) 0.0116(2) Uani 1 1 d . . .
O4 O 0.01158(11) 0.05898(13) 0.33364(4) 0.0156(3) Uani 1 1 d . . .
S1 S 0.13095(3) 0.05375(4) 0.376943(12) 0.00833(14) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
O6 Al1 O6 91.97(7) 2_655 .
O6 Al1 O7 87.20(5) 2_655 .
O6 Al1 O7 93.32(5) . .
O6 Al1 O7 93.32(5) 2_655 2_655
O6 Al1 O7 87.20(5) . 2_655
O7 Al1 O7 179.25(7) . 2_655
O6 Al1 O5 89.08(5) 2_655 2_655
O6 Al1 O5 178.57(5) . 2_655
O7 Al1 O5 87.70(4) . 2_655
O7 Al1 O5 91.77(4) 2_655 2_655
O6 Al1 O5 178.57(5) 2_655 .
O6 Al1 O5 89.08(5) . .
O7 Al1 O5 91.78(4) . .
O7 Al1 O5 87.70(4) 2_655 .
O5 Al1 O5 89.89(7) 2_655 .
Al1 O5 H5A 115.8(15) . .
Al1 O5 H5B 119.6(19) . .
H5A O5 H5B 108(2) . .
Al1 O6 H6A 124.5(17) . .
Al1 O6 H6B 129(2) . .
H6A O6 H6B 102(3) . .
Al1 O7 H7A 120.3(15) . .
Al1 O7 H7B 122.4(14) . .
H7A O7 H7B 112(2) . .
O8 Al2 O8 180.0 5_656 .
O8 Al2 O9 91.06(5) 5_656 5_656
O8 Al2 O9 88.94(5) . 5_656
O8 Al2 O9 88.94(5) 5_656 .
O8 Al2 O9 91.06(5) . .
O9 Al2 O9 180.00(4) 5_656 .
O8 Al2 O10 87.14(5) 5_656 5_656
O8 Al2 O10 92.86(5) . 5_656
O9 Al2 O10 92.02(5) 5_656 5_656
O9 Al2 O10 87.98(5) . 5_656
O8 Al2 O10 92.86(5) 5_656 .
O8 Al2 O10 87.14(5) . .
O9 Al2 O10 87.98(5) 5_656 .
O9 Al2 O10 92.02(5) . .
O10 Al2 O10 180.00(6) 5_656 .
Al2 O8 H8A 120.4(16) . .
Al2 O8 H8B 123.7(18) . .
H8A O8 H8B 104(2) . .
Al2 O9 H9A 120.8(17) . .
Al2 O9 H9B 125.0(16) . .
H9A O9 H9B 107(2) . .
Al2 O10 H10A 121.9(15) . .
Al2 O10 H10B 120(2) . .
H10A O10 H10B 116(2) . .
O4 S1 O2 110.30(6) . .
O4 S1 O3 109.93(6) . .
O2 S1 O3 109.77(6) . .
O4 S1 O1 109.89(6) . .
O2 S1 O1 108.46(6) . .
O3 S1 O1 108.46(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O6 2.0484(12) 2_655
Al1 O6 2.0484(12) .
Al1 O7 2.0533(11) .
Al1 O7 2.0533(11) 2_655
Al1 O5 2.0885(11) 2_655
Al1 O5 2.0885(11) .
O5 H5A 0.82(2) .
O5 H5B 0.75(3) .
O6 H6A 0.79(3) .
O6 H6B 0.66(3) .
O7 H7A 0.78(2) .
O7 H7B 0.84(2) .
Al2 O8 2.0452(10) 5_656
Al2 O8 2.0452(10) .
Al2 O9 2.0534(11) 5_656
Al2 O9 2.0534(11) .
Al2 O10 2.0663(12) 5_656
Al2 O10 2.0663(12) .
O8 H8A 0.86(2) .
O8 H8B 0.75(3) .
O9 H9A 0.78(3) .
O9 H9B 0.84(2) .
O10 H10A 0.80(2) .
O10 H10B 0.76(3) .
O1 S1 1.4822(10) .
O2 S1 1.4787(10) .
O3 S1 1.4816(10) .
O4 S1 1.4665(11) .
