Porous Li-MOF as a solid-state electrolyte: exploration of lithium ion conductivity through bio-inspired ionic channels.
Nath, Karabi; Bin Rahaman, Abdulla; Moi, Rajib; Maity, Kartik; Biradha, Kumar; Chemical communications (Cambridge, England) 56 (2020) 14873–14876; doi:10.1039/d0cc05728b

data_7127430
_publ_section_title
;
 Porous Li-MOF as a solid-state electrolyte: exploration of lithium ion
 conductivity through bio-inspired ionic channels.
;
_journal_issue                   94
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              14873
_journal_page_last               14876
_journal_paper_doi               10.1039/d0cc05728b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C36 H30 Li2 N5 O13'
_chemical_formula_weight         754.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-10-03 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.153(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.699(3)
_cell_length_b                   16.6746(19)
_cell_length_c                   10.1581(12)
_cell_measurement_reflns_used    20108
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.998
_cell_measurement_theta_min      2.396
_cell_volume                     3938.4(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-2 CCD'
_diffrn_measurement_method       hemisphere
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20108
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.396
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle shaped'
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3753
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0691
_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^)+(0.1517P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1995
_refine_ls_wR_factor_ref         0.2168
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2733
_reflns_number_total             3753
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc05728b2.cif
_cod_data_source_block           Li-AOIA
_cod_original_cell_volume        3938.3(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7127430
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              26240
_shelx_fab_checksum              59471