Crystal structure and electronic structure calculations of a novel organic triphosphate complex: excellent electrochemical properties with ultra-efficient lithium storage capacity
Makhlouf, Jawher; El Bakri, Youness; Bian, Wensheng; Ahsin, Atazaz; Al-Salahi, Rashad; Valkonen, Arto; Smirani, Wajda; New Journal of Chemistry 48 (2024) 10507–10521; doi:10.1039/D4NJ00461B

data_7063228
_publ_section_title
;
 Crystal structure and electronic structure calculations of a novel
 organic triphosphate complex: excellent electrochemical properties with
 ultra-efficient lithium storage capacity
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10507
_journal_page_last               10521
_journal_paper_doi               10.1039/D4NJ00461B
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'H O10 P3, 4(C6 H14 N), 2(H2 O)'
_chemical_formula_sum            'C24 H61 N4 O12 P3'
_chemical_formula_weight         690.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-01-22 deposited with the CCDC.	2024-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                71.092(2)
_cell_angle_beta                 83.1310(10)
_cell_angle_gamma                87.2900(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7371(2)
_cell_length_b                   12.1048(2)
_cell_length_c                   15.7768(3)
_cell_measurement_reflns_used    44198
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      78.8960
_cell_measurement_theta_min      2.9860
_cell_volume                     1746.50(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    SHELXL-2019/2
_computing_publication_material  SHELXL-2019/2
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'SuperNova, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            72331
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.090
_diffrn_reflns_theta_min         2.979
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.082
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         7303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0447P)^2^+0.7680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0887
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6733
_reflns_number_total             7303
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj00461b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7063228.cif.'
_cod_database_code               7063228
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.603
_shelx_estimated_absorpt_t_max   0.903
_shelx_res_checksum              37167
_shelx_hkl_checksum              28639