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_7122995
_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            'Ga2 H12 O12 P6'
_chemical_formula_weight         529.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.547(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2934(18)
_cell_length_b                   11.6143(19)
_cell_length_c                   11.4827(19)
_cell_measurement_reflns_used    1217
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.50
_cell_volume                     1489.4(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0900
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8720
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.713
_diffrn_reflns_theta_min         2.360
_exptl_absorpt_coefficient_mu    4.312
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    2.361
_exptl_crystal_description       cube
_exptl_crystal_F_000             1040
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0597
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2801
_reflns_number_total             4441
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc00118b4.cif
_cod_data_source_block           p21n_a
_cod_database_code               7122995
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              66298
_shelx_hkl_checksum              19533