Li<sub>3</sub>CaB<sub>2</sub>O<sub>5</sub>F: a unique sandwich-like structure with diverse and wide Li ion diffusion pathways.
Ding, Mengmeng; Xu, JingJing; Wu, Hongping; Yu, Hongwei; Hu, Zhanggui; Wang, Jiyang; Wu, Yicheng; Dalton transactions (Cambridge, England : 2003) 49 (2020) 12184–12188; doi:10.1039/d0dt02423f

data_7705172
_publ_section_title
;
 Li<sub>3</sub>CaB<sub>2</sub>O<sub>5</sub>F: a unique sandwich-like
 structure with diverse and wide Li ion diffusion pathways.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12184
_journal_page_last               12188
_journal_paper_doi               10.1039/d0dt02423f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'B4 Ca2 F2 I0 Li6 O10'
_chemical_formula_weight         363.04
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-03-07 deposited with the CCDC.	2020-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   25.685(2)
_cell_length_b                   3.4697(3)
_cell_length_c                   5.4404(4)
_cell_measurement_reflns_used    1417
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.52
_cell_measurement_theta_min      3.17
_cell_volume                     484.84(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2815
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_min         3.173
_exptl_absorpt_coefficient_mu    1.257
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.487
_exptl_crystal_description       bulk
_exptl_crystal_F_000             352
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0302
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1104
_reflns_Friedel_coverage         0.000
_reflns_number_gt                577
_reflns_number_total             656
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02423f2.cif
_cod_data_source_block           Li3CaB2O5F
_cod_depositor_comments          'Adding full bibliography for 7705172.cif.'
_cod_database_code               7705172
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              28706