Polymorphism in M(H2PO2)3 (M = V, Al, Ga) compounds with the perovskite-related ReO3 structure.
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.; Chemical Communications  (2019) –; doi:10.1039/C9CC00118B

data_7122996
_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/[\s^2^(Fo^2^)+(0.0350P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_res_checksum              25486
_shelx_hkl_checksum              6379