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_7122997
_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_moiety         'Ga2 H12 O12 P6'
_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-2016/6
_audit_update_record
;
2019-01-03 deposited with the CCDC.
2019-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.683(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3584(6)
_cell_length_b                   11.10520(10)
_cell_length_c                   11.3265(19)
_cell_measurement_reflns_used    2212
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.2450
_cell_measurement_theta_min      2.1180
_cell_volume                     1361.2(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_pressure         '1.33 GPa'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7
_diffrn_measured_fraction_theta_full 0.413
_diffrn_measured_fraction_theta_max 0.249
_diffrn_measurement_device_type  'ID15B beamline, ESRF'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41112
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.413
_diffrn_reflns_Laue_measured_fraction_max 0.249
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4568
_diffrn_reflns_point_group_measured_fraction_full 0.413
_diffrn_reflns_point_group_measured_fraction_max 0.249
_diffrn_reflns_theta_full        14.281
_diffrn_reflns_theta_max         22.033
_diffrn_reflns_theta_min         1.667
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.583
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2156
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+0.6735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1925
_reflns_number_total             2156
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc00118b6.cif
_cod_data_source_block           GaPO_c5_p6
_cod_database_code               7122997
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              51091
_shelx_hkl_checksum              33844