The low/room-temperature forms of the lithiated salt of 3,6-dihydroxy-2,5-dimethoxy-p-benzoquinone: a combined experimental and dispersion-corrected density functional study
Bonnard, Gaëtan; Barrès, Anne-Lise; Mentré, Olivier; Allis, Damian G.; Gatti, Carlo; Poizot, Philippe; Frayret, Christine; CrystEngComm 15 (2013) 2809–; doi:10.1039/c2ce26523k

data_7209515
_publ_section_title
;
 The low/room-temperature forms of the lithiated salt of
 3,6-dihydroxy-2,5-dimethoxy-p-benzoquinone: a combined experimental and
 dispersion-corrected density functional study
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2809
_journal_paper_doi               10.1039/c2ce26523k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C4 H7 Li1 O5'
_chemical_formula_sum            'C4 H7 Li O5'
_chemical_formula_weight         142
_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'
_cell_angle_alpha                90
_cell_angle_beta                 96.490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3318(5)
_cell_length_b                   9.5162(9)
_cell_length_c                   12.7812(13)
_cell_measurement_temperature    293
_cell_volume                     644.34(11)
_computing_publication_material  'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement  'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26652
_diffrn_reflns_theta_full        26.14
_diffrn_reflns_theta_max         26.14
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.12
_exptl_absorpt_correction_T_min  0.01
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.4637
_exptl_crystal_description       plate
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.07
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    3
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.0430
_refine_ls_shift/su_mean         0.0019
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.0266
_refine_ls_wR_factor_ref         0.0321
_reflns_number_gt                978
_reflns_number_total             1284
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c2ce26523k.txt
_cod_data_source_block           I
_cod_original_formula_sum        'C4 H7 Li1 O5'
_cod_database_code               7209515