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_7122998
_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            'H6 O6 P3 V'
_chemical_formula_weight         245.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 106.29(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.922(8)
_cell_length_b                   7.542(6)
_cell_length_c                   8.860(6)
_cell_measurement_reflns_used    491
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      16.4
_cell_measurement_theta_min      3.6
_cell_volume                     764.7(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0636
_diffrn_reflns_av_unetI/netI     0.1312
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_number            1215
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.151
_diffrn_reflns_theta_max         24.151
_diffrn_reflns_theta_min         1.780
_exptl_absorpt_coefficient_mu    1.898
_exptl_absorpt_correction_T_max  0.745019
_exptl_absorpt_correction_T_min  0.574231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.136
_exptl_crystal_description       sheet
_exptl_crystal_F_000             488
_refine_diff_density_max         1.423
_refine_diff_density_min         -1.600
_refine_diff_density_rms         0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1215
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.2330
_refine_ls_R_factor_gt           0.1509
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1327P)^2^+80.3330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3856
_refine_ls_wR_factor_ref         0.4204
_reflns_Friedel_coverage         0.000
_reflns_number_gt                691
_reflns_number_total             1215
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc00118b5.cif
_cod_data_source_block           twin_file_a
_cod_database_code               7122998
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              68916
_shelx_hkl_checksum              25032