Isometric Thionated Naphthalene Diimides As Organic Cathodes for High Capacity Lithium Batteries
Zhang, Bingjie; Zhang, Yueyan; Yang, Xiaodong; Li, Guoping; Zhang, Sikun; Zhang, Yanfeng; Yu, Demei; Liu, Zishun; He, Gang; Chemistry of Materials 32 (2020) 10575–10583; doi:10.1021/acs.chemmater.0c03661

data_4003839
_publ_section_title
;
 Isometric Thionated Naphthalene Diimides As Organic Cathodes for High
 Capacity Lithium Batteries
;
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              10575
_journal_page_last               10583
_journal_paper_doi               10.1021/acs.chemmater.0c03661
_journal_volume                  32
_journal_year                    2020
_chemical_formula_moiety         'C24 H26 N2 O2 S2'
_chemical_formula_sum            'C24 H26 N2 O2 S2'
_chemical_formula_weight         438.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-02-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.8700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5190(12)
_cell_length_b                   17.848(2)
_cell_length_c                   11.6429(13)
_cell_measurement_reflns_used    9123
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.610
_cell_measurement_theta_min      2.253
_cell_volume                     2178.0(4)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23159
_diffrn_reflns_theta_full        26.62
_diffrn_reflns_theta_max         26.62
_diffrn_reflns_theta_min         2.09
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82904
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            olive
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0626P)^2^+0.9343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                3843
_reflns_number_total             4545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm0c03661_si_002.cif
_cod_data_source_block           cis-2222
_cod_depositor_comments
;
          Adding full bibliography for 4003839.cif.

2025-09-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C2.67 H2.89 N0.22 O0.22 S0.22'
_cod_original_formula_weight         48.73
_cod_original_formula_moiety         '0.11(C24 H26 N2 O2 S2)'
_cod_original_formula_units_Z            36
_cod_database_code               4003839
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H3(0.026) H4(0.027) H12(0.029) H13(0.028) H22(0.029) H17(0.031)
 H21a(0.034) H21b(0.034) H23a(0.038) H23b(0.038) H20a(0.054) H20b(0.054)
 H20c(0.054) H18a(0.047) H18b(0.047) H16a(0.049) H16b(0.049) H24a(0.07)
 H24b(0.07) H24c(0.07) H15a(0.068) H15b(0.068) H15c(0.068) H19a(0.082)
 H19b(0.082) H19c(0.082)
 Fixed X: H3(0.4509) H4(0.2781) H12(0.6382) H13(0.4795) H22(0.0982)
 H17(0.8774) H21a(0.0747) H21b(0.0428) H23a(-0.1017) H23b(-0.0394) H20a(0.2626)
 H20b(0.2294) H20c(0.292) H18a(0.8913) H18b(1.0004) H16a(0.729) H16b(0.7501)
 H24a(-0.0406) H24b(0.0197) H24c(-0.1282) H15a(0.9513) H15b(0.9495)
 H15c(0.8634) H19a(1.0366) H19b(0.9229) H19c(1.0468)
 Fixed Y: H3(0.4461) H4(0.3671) H12(0.3916) H13(0.3032) H22(0.1788)
 H17(0.5596) H21a(0.1447) H21b(0.0921) H23a(0.2056) H23b(0.2605) H20a(0.0805)
 H20b(0.0511) H20c(0.1302) H18a(0.488) H18b(0.5398) H16a(0.6453) H16b(0.6162)
 H24a(0.2857) H24b(0.3409) H24c(0.3281) H15a(0.6811) H15b(0.6661) H15c(0.7292)
 H19a(0.4571) H19b(0.4065) H19c(0.4123)
 Fixed Z: H3(0.9313) H4(0.887) H12(0.425) H13(0.3878) H22(0.4953) H17(0.6913)
 H21a(0.7278) H21b(0.6217) H23a(0.5575) H23b(0.651) H20a(0.5999) H20b(0.7207)
 H20c(0.7099) H18a(0.9068) H18b(0.8686) H16a(0.7486) H16b(0.8756) H24a(0.4119)
 H24b(0.5061) H24c(0.4927) H15a(0.7662) H15b(0.8987) H15c(0.8396) H19a(0.718)
 H19b(0.7497) H19c(0.8342)
;
_olex2_submission_special_instructions 'No special instructions were received'