#------------------------------------------------------------------------------
#$Date: 2019-02-16 01:08:10 +0200 (Sat, 16 Feb 2019) $
#$Revision: 213667 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/29/7122996.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_7122996
loop_
_publ_author_name
'Evans, Hayden'
'Deng, Zeyu'
'Collings, Ines'
'Wu, Yue'
'Andrews, Jessica L.'
'Pilar, Kartik'
'Tuffnell, Joshua Mark'
'Wu, Guang'
'Wang, John'
'Dutton, S. E. E.'
'Bristowe, Paul'
'Seshadri, Ram'
'Cheetham, Anthony K.'
_publ_section_title
;
 Polymorphism in M(H2PO2)3 (M = V, Al, Ga) compounds with the
 perovskite-related ReO3 structure.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC00118B
_journal_year                    2019
_chemical_formula_sum            'Al H6 O6 P3'
_chemical_formula_weight         221.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-03 deposited with the CCDC.
2019-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.77(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.953(13)
_cell_length_b                   7.809(8)
_cell_length_c                   7.868(9)
_cell_measurement_reflns_used    258
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.25
_cell_measurement_theta_min      3.62
_cell_volume                     691.1(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  BrukerAPEXII
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_unetI/netI     0.0963
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2843
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.468
_diffrn_reflns_theta_min         3.176
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_description       plate
_exptl_crystal_F_000             448
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         849
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0350P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0923
_reflns_Friedel_coverage         0.000
_reflns_number_gt                552
_reflns_number_total             849
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc00118b2.cif
_cod_data_source_block           JLA_2_134_ALH2PO23_0m
_cod_original_cell_volume        691.0(13)
_cod_database_code               7122996
_shelx_shelxl_version_number     2014/7
_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'
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
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 .
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'
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
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
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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
