Lithium Selenometallates of Triel Elements, Li5MSe4 (M = Al and Ga), Aliovalent Doping and Their Ionic Conductivity
Sundaramoorthy, Santhoshkumar; Chernatynskiy, Aleksandr V.; Gerasimchuk, Nikolay; Choudhury, Amitava; Dalton Transactions  (2022) –; doi:10.1039/D2DT02843C

data_7711680
_publ_section_title
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 Lithium Selenometallates of Triel Elements, Li5MSe4 (M = Al and Ga),
 Aliovalent Doping and Their Ionic Conductivity
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_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02843C
_journal_year                    2022
_chemical_formula_sum            'Ga0.89 Li4.37 Se4 Sn0.24'
_chemical_formula_weight         436.77
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-31 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   8.363(3)
_cell_length_b                   8.363(3)
_cell_length_c                   6.553(2)
_cell_measurement_reflns_used    1258
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.81
_cell_volume                     396.9(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3477
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.240
_diffrn_reflns_theta_min         2.812
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    22.072
_exptl_absorpt_correction_T_max  0.4311
_exptl_absorpt_correction_T_min  0.1550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.654
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       square
_exptl_crystal_F_000             377
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.274
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0497P)^2^+0.1066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.0980
_reflns_Friedel_coverage         0.000
_reflns_number_gt                359
_reflns_number_total             396
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02843c2.cif
_cod_data_source_block           s1_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
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_cod_original_cell_volume        396.9(3)
_cod_database_code               7711680
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.041
_shelx_estimated_absorpt_t_max   0.405
_shelx_res_checksum              75410