From partial to complete neutralization of 2,5-dihydroxyterephthalic acid in the Li‒Na system: crystal chemistry and electrochemical behavior of Na2Li2C8H2O6vs. Li
Quarez, Éric; Jouhara, Alia; Grolleau, Stéphane; Dolhem, Franck; Dupré, Nicolas; Poizot, Philippe; CrystEngComm 22 (2020) 1653–1663; doi:10.1039/C9CE01674K

data_7240038
_publ_section_title
;
 From partial to complete neutralization of 2,5-dihydroxyterephthalic acid
 in the Li--Na system: crystal chemistry and electrochemical behavior of
 Na2Li2C8H2O6vs. Li
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1653
_journal_page_last               1663
_journal_paper_doi               10.1039/C9CE01674K
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C8 H18 Li2 Na2 O14'
_chemical_formula_sum            'C8 H18 Li2 Na2 O14'
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2019-05-13 deposited with the CCDC.	2019-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                76.479(13)
_cell_angle_beta                 66.792(8)
_cell_angle_gamma                84.39(2)
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_cell_measurement_reflns_used    9917
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      2.8
_cell_volume                     401.58(11)
_computing_cell_refinement       'Dirax/LSQ (Duisenberg et al., 2000)'
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_diffrn_measurement_device_type  'Bruker-Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9917
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.999
_diffrn_reflns_theta_min         2.773
_diffrn_source                   'sealed X-ray tube'
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_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
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_refine_ls_extinction_coef       0.048(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         3489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0314P)^2^+0.1202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0924
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2842
_reflns_number_total             3489
_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 7240037--7240040.cif.'
_cod_database_code               7240038
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