A Li-based MOF-derived multifunctional PEO polymer solid-state electrolyte for lithium energy storage
Han, Xiang; Wu, Tiantian; Gu, Lanhui; Tian, Dan; New Journal of Chemistry 46 (2022) 3747–3753; doi:10.1039/D1NJ05199G

data_7061186
_publ_section_title
;
 A Li-based MOF-derived multifunctional PEO polymer solid-state
 electrolyte for lithium energy storage
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3747
_journal_page_last               3753
_journal_paper_doi               10.1039/D1NJ05199G
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C22 H22 Li4 N2 O10'
_chemical_formula_weight         502.17
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-10-02 deposited with the CCDC.	2022-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   13.6719(11)
_cell_length_c                   13.672
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_cell_measurement_theta_min      3
_cell_volume                     2396.4(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23092
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_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         2.178
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bluk
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   0.981
_exptl_transmission_factor_min   0.975
_refine_diff_density_max         1.403
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details
;
 Flack x determined using 1984 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.6(5)
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1072
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_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2936
_refine_ls_wR_factor_ref         0.3115
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                5161
_reflns_number_total             5974
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj05199g2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7061186.cif.
;
_cod_database_code               7061186
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              33361