Ionically conducting Li- and Na-phosphonates as organic electrode materials for rechargeable batteries.
Zhang, Yan; Apostol, Petru; Rambabu, Darsi; Guo, Xiaolong; Liu, Xuelian; Lin, Xiaodong; Xie, Haijiao; Chen, Xiaohua; Robeyns, Koen; Wang, Jiande; Wang, Junzhong; Vlad, Alexandru; Chemical science 16 (2025) 1819–1825; doi:10.1039/d4sc07732f

data_1573541
_publ_section_title
;
 Ionically conducting Li- and Na-phosphonates as organic electrode
 materials for rechargeable batteries.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              1819
_journal_page_last               1825
_journal_paper_doi               10.1039/d4sc07732f
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C18 H12 O6 P2, Na4, 4 (C H4 O)'
_chemical_formula_sum            'C22 H28 Na4 O10 P2'
_chemical_formula_weight         606.34
_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
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-11-11 deposited with the CCDC.	2024-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.967(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6672(14)
_cell_length_b                   6.1624(6)
_cell_length_c                   18.016(2)
_cell_measurement_reflns_used    1321
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.9720
_cell_measurement_theta_min      2.4390
_cell_volume                     1345.1(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       MAR
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material
;
'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method
;
'102 images, \D\F 2.0\% '
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1125
_diffrn_reflns_av_unetI/netI     0.1003
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7054
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        23.287
_diffrn_reflns_theta_max         23.287
_diffrn_reflns_theta_min         2.469
_diffrn_source                   'Incoatec microfocus source'
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       needle
_exptl_crystal_F_000             628
_exptl_crystal_recrystallization_method
'diffusion of diethyl ether into a methanol solution of the compound'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         1879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0878
_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^)+(0.0550P)^2^+5.6721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1694
_refine_ls_wR_factor_ref         0.1881
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1331
_reflns_number_total             1879
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc07732f2.cif
_cod_data_source_block           av_pa_Na4PhPh
_cod_depositor_comments          'Adding full bibliography for 1573541.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1573541
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              12130
_shelx_hkl_checksum              29383