Napthalene diimide derivative based organic cocrystal frameworks as cathode electrodes for stable lithium batteries
Zheng, Zihang; Ju, Zhengkun; Ma, Shuang; Liu, Zhiqi; Xiang, Wenxin; Chen, Jinqiu; Yang, Bo; Mu, Zifeng; Zhang, Jing; Li, Pan; Sheng, Peng; New Journal of Chemistry 47 (2023) 7476–7480; doi:10.1039/D3NJ00698K

data_7062388
_publ_section_title
;
 Napthalene diimide derivative based organic cocrystal frameworks as
 cathode electrodes for stable lithium batteries
;
_journal_issue                   16
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7476
_journal_page_last               7480
_journal_paper_doi               10.1039/D3NJ00698K
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C20 H18 N2 O4, C24 H12'
_chemical_formula_sum            'C44 H30 N2 O4'
_chemical_formula_weight         650.70
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-12-23
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-07-18 deposited with the CCDC.	2023-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                86.191(5)
_cell_angle_beta                 76.039(5)
_cell_angle_gamma                79.920(5)
_cell_formula_units_Z            1
_cell_length_a                   7.5507(9)
_cell_length_b                   10.0972(13)
_cell_length_c                   10.5074(13)
_cell_measurement_reflns_used    2203
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      26.958
_cell_measurement_theta_min      2.826
_cell_volume                     765.18(17)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1008
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12719
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_min         2.818
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.7748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1631 before and 0.0885 after correction.
The Ratio of minimum to maximum transmission is 0.8987.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       block
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         12719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0700
_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^)+(0.0417P)^2^+0.3878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1862
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7410
_reflns_number_total             12719
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj00698k2.cif
_cod_data_source_block           mo_20211223_ny_cn3_0m
_cod_depositor_comments
'Adding full bibliography for 7062387--7062388.cif.'
_cod_database_code               7062388
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.987
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C3(H3a,H3b)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C11(H11), C12(H12), C14(H14), C15(H15), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c)
;
_shelx_res_checksum              64767
_shelx_hkl_checksum              52631
_olex2_submission_special_instructions 'No special instructions were received'