Revealing uncommon transport in the previously unascertained very low cation clathrate-I Eu2Ga11Sn35
Gunatilleke, Wilarachchige D. C. B.; Wong-Ng, Winnie; Zavalij, Peter Y.; Zhang, Mingjian; Chen, Yu-Sheng; Nolas, George S.; CrystEngComm 25 (2023) 48–52; doi:10.1039/D2CE01026G

data_7245708
_publ_section_title
;
 Revealing uncommon transport in the previously unascertained very low
 cation clathrate-I Eu2Ga11Sn35
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              48
_journal_page_last               52
_journal_paper_doi               10.1039/D2CE01026G
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'Eu2.22 Ga11 Sn35'
_chemical_formula_sum            'Eu2.22 Ga11 Sn35'
_chemical_formula_weight         5258.42
_space_group_crystal_system      cubic
_space_group_IT_number           223
_space_group_name_Hall           '-P 4n 2 3'
_space_group_name_H-M_alt        'P m -3 n'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-09-22 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   11.9497(5)
_cell_length_b                   11.9497(5)
_cell_length_c                   11.9497(5)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15.57
_cell_measurement_theta_min      2.22
_cell_volume                     1706.36(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Huber 3-circle diffractometer'
_diffrn_measurement_method       'Phi angle scan '
_diffrn_radiation_type           'Synchrotron X-ray'
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            39436
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         15.572
_diffrn_reflns_theta_min         1.401
_diffrn_source
'Sector 15 of the Advanced Photon Source, Argonne National Laboratory'
_exptl_absorpt_coefficient_mu    18.017
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.7654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   psi-scans
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    5.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2231
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.0338(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         380
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.0095
_refine_ls_R_factor_gt           0.0095
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0080P)^2^+1.1504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0215
_refine_ls_wR_factor_ref         0.0216
_reflns_Friedel_coverage         0.000
_reflns_number_gt                379
_reflns_number_total             380
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01026g2.cif
_cod_data_source_block           eu
_cod_depositor_comments          'Adding full bibliography for 7245708.cif.'
_cod_original_cell_volume        1706.4(2)
_cod_database_code               7245708
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.226
_shelx_estimated_absorpt_t_max   0.418
_shelx_res_checksum              98315
_shelx_hkl_checksum              68824