# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_JLA_2_134_ALH2PO23_0m
_database_code_depnum_ccdc_archive 'CCDC 1888648'
_audit_update_record             
;
2019-01-03 deposited with the CCDC.
2019-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Al H6 O6 P3'
_chemical_formula_weight         221.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   11.953(13)
_cell_length_b                   7.809(8)
_cell_length_c                   7.868(9)
_cell_angle_alpha                90
_cell_angle_beta                 109.77(2)
_cell_angle_gamma                90
_cell_volume                     691.0(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    258
_cell_measurement_theta_min      3.62
_cell_measurement_theta_max      22.25

_exptl_crystal_description       plate
_exptl_crystal_colour            clear
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_F_000             448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.960
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6240
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  BrukerAPEXII
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2843
_diffrn_reflns_av_unetI/netI     0.0963
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.176
_diffrn_reflns_theta_max         28.468
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             849
_reflns_number_gt                552
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         849
_refine_ls_number_parameters     57
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.0923
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.972
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.83185(9) 0.60511(13) 0.19098(14) 0.0094(3) Uani 1 1 d D . . . .
H01 H 0.908(3) 0.514(4) 0.316(4) 0.010 Uiso 1 1 d D U . . .
H02 H 0.893(2) 0.706(4) 0.124(4) 0.010 Uiso 1 1 d D U . . .
P2 P 0.5000 0.6241(2) 0.2500 0.0106(4) Uani 1 2 d DS T P . .
Al1 Al 0.7500 0.7500 0.5000 0.0085(4) Uani 1 2 d S . P . .
O2 O 0.7578(2) 0.7174(4) 0.2678(3) 0.0111(7) Uani 1 1 d . . . . .
O3 O 0.5822(2) 0.7285(4) 0.4036(4) 0.0120(6) Uani 1 1 d . . . . .
O1 O 0.7630(2) 0.4887(3) 0.0383(4) 0.0121(7) Uani 1 1 d . . . . .
H03 H 0.558(2) 0.515(3) 0.185(4) 0.010 Uiso 1 1 d D U . . .


_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
P1 O2 1.509(3) . ?
P1 O1 1.509(3) . ?
P1 H01 1.30(2) . ?
P1 H02 1.30(2) . ?
P2 O3 1.512(3) . ?
P2 O3 1.512(3) 2_655 ?
P2 H03 1.30(2) . ?
Al1 O2 1.878(3) 7_666 ?
Al1 O2 1.878(3) . ?
Al1 O1 1.886(3) 6_566 ?
Al1 O1 1.886(3) 4_655 ?
Al1 O3 1.897(3) 7_666 ?
Al1 O3 1.897(3) . ?
O1 Al1 1.886(3) 4_645 ?

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
O2 P1 O1 115.65(18) . . ?
O2 P1 H01 111.7(15) . . ?
O1 P1 H01 109.1(15) . . ?
O2 P1 H02 107.3(14) . . ?
O1 P1 H02 105.9(13) . . ?
H01 P1 H02 107(2) . . ?
O3 P2 O3 114.8(2) . 2_655 ?
O3 P2 H03 112.3(13) . . ?
O3 P2 H03 108.8(14) 2_655 . ?
O2 Al1 O2 180.0 7_666 . ?
O2 Al1 O1 90.39(12) 7_666 6_566 ?
O2 Al1 O1 89.62(12) . 6_566 ?
O2 Al1 O1 89.61(12) 7_666 4_655 ?
O2 Al1 O1 90.38(12) . 4_655 ?
O1 Al1 O1 180.00(17) 6_566 4_655 ?
O2 Al1 O3 89.59(12) 7_666 7_666 ?
O2 Al1 O3 90.41(12) . 7_666 ?
O1 Al1 O3 90.29(12) 6_566 7_666 ?
O1 Al1 O3 89.71(12) 4_655 7_666 ?
O2 Al1 O3 90.41(12) 7_666 . ?
O2 Al1 O3 89.59(12) . . ?
O1 Al1 O3 89.71(12) 6_566 . ?
O1 Al1 O3 90.29(12) 4_655 . ?
O3 Al1 O3 180.0 7_666 . ?
P1 O2 Al1 134.18(17) . . ?
P2 O3 Al1 132.90(18) . . ?
P1 O1 Al1 135.71(17) . 4_645 ?

_refine_diff_density_max         0.587
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.141



