Na‒Ga‒Si type-I clathrate single crystals grown via Na evaporation using Na‒Ga and Na‒Ga‒Sn fluxes
Urushiyama, Hironao; Morito, Haruhiko; Yamane, Hisanori; Terauchi, Masami; RSC Advances 8 (2018) 40505–; doi:10.1039/C8RA07971D

data_7231947
_publ_section_title
;
 Na--Ga--Si type-I clathrate single crystals grown via Na evaporation
 using Na--Ga and Na--Ga--Sn fluxes
;
_journal_issue                   71
_journal_name_full               'RSC Advances'
_journal_page_first              40505
_journal_paper_doi               10.1039/C8RA07971D
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'Ga5.70 Na8 Si40.30'
_chemical_formula_sum            'Ga5.7 Na8 Si40.3'
_chemical_formula_weight         1713.35
_chemical_name_common            'Type I silicon-gallium clathrate'
_chemical_name_systematic        'sodium gallium silicon'
_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'
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-31 deposited with the CCDC.
2018-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   10.3266(2)
_cell_length_b                   10.3266(2)
_cell_length_c                   10.3266(2)
_cell_measurement_reflns_used    5449
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      36.3030
_cell_measurement_theta_min      3.9465
_cell_volume                     1101.21(4)
_computing_cell_refinement       'APEX3 v2015.9-0 (Bruker AXS)'
_computing_data_collection       'APEX3 v2015.9-0 (Bruker AXS)'
_computing_data_reduction        'APEX3 v2015.9-0 (Bruker AXS)'
_computing_molecular_graphics    'VESTA v3.3.2 (Momma & Izumi, 2011)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Burker, D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'micro focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0116
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2723
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.414
_diffrn_reflns_theta_min         2.790
_exptl_absorpt_coefficient_mu    4.635
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6311
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             829
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.0060(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0125
_refine_ls_R_factor_gt           0.0118
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0164P)^2^+0.2950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0304
_refine_ls_wR_factor_ref         0.0309
_reflns_Friedel_coverage         0.000
_reflns_number_gt                243
_reflns_number_total             250
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra07971d2.cif
_cod_data_source_block           842_500_21_0m_a
_cod_original_formula_sum        'Ga5.70 Na8 Si40.30'
_cod_database_code               7231947
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.475
_shelx_estimated_absorpt_t_max   0.594
_shelx_res_checksum              33511
_shelx_hkl_checksum              97358