H-bond Stabilized Quinone Electrode Material for Li-Organic Batteries: the Strength of Weak Bonds
Sieuw, Louis; Jouhara, Alia; Quarez, Eric; Auger, Chloe; Gohy, Jean-François; Poizot, Philippe; Vlad, Alexandru; Chemical Science  (2018) –; doi:10.1039/C8SC02995D

data_1550022
_publ_section_title
;
 H-bond Stabilized Quinone Electrode Material for Li-Organic Batteries:
 the Strength of Weak Bonds
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC02995D
_journal_year                    2018
_chemical_formula_moiety         'C6 H6 N2 O2'
_chemical_formula_sum            'C6 H6 N2 O2'
_chemical_formula_weight         138.1
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_update_record
;
2018-07-05 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.9740(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.2532(4)
_cell_length_b                   5.3210(3)
_cell_length_c                   10.9671(7)
_cell_measurement_temperature    295
_cell_volume                     299.89(3)
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7458
_exptl_absorpt_coefficient_mu    0.127
_exptl_crystal_density_diffrn    1.5297
_exptl_crystal_F_000             144
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.012
_pd_meas_2theta_range_max        41.529
_pd_meas_2theta_range_min        2.517
_pd_meas_number_of_points        3155
_pd_proc_2theta_range_inc        0.012
_pd_proc_2theta_range_max        41.393
_pd_proc_2theta_range_min        2.517
_pd_proc_ls_background_function
'Manual background combined with 5 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0111
_pd_proc_ls_prof_wR_expected     0.0010
_pd_proc_ls_prof_wR_factor       0.0203
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.32
_refine_ls_goodness_of_fit_all   20.77
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    0
_refine_ls_number_parameters     35
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.0069
_refine_ls_shift/su_mean         0.0015
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1059
_refine_ls_wR_factor_gt          0.1059
_cod_data_source_file            c8sc02995d2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        299.88(4)
_cod_database_code               1550022