A magnesium phosphite-oxalate with 16-MR channels showing ultrahigh proton conductivity.
Shao, Xin; Wang, Xin; Zhao, Wei; Huang, Liangliang; Bi, Yanfeng; Dalton transactions (Cambridge, England : 2003) 54 (2025) 11156–11161; doi:10.1039/d5dt00576k

data_7719069
_publ_section_title
;
 A magnesium phosphite-oxalate with 16-MR channels showing ultrahigh
 proton conductivity.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11156
_journal_page_last               11161
_journal_paper_doi               10.1039/d5dt00576k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C9 H21 Mg2 N2 O13 P'
_chemical_formula_weight         444.87
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-02-18 deposited with the CCDC.	2025-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.615(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0231(7)
_cell_length_b                   13.0696(11)
_cell_length_c                   15.6908(14)
_cell_measurement_reflns_used    3763
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.9586
_cell_measurement_theta_min      2.7893
_cell_volume                     1805.7(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11078
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.051
_diffrn_reflns_theta_max         25.051
_diffrn_reflns_theta_min         2.660
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       colorless
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0855P)^2^+0.5928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1513
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2446
_reflns_number_total             3147
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00576k2.cif
_cod_data_source_block           Mg_3D
_cod_depositor_comments          'Adding full bibliography for 7719069.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7719069
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.944
_shelx_res_checksum              99611
_shelx_hkl_checksum              84126