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_7231948
_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         'Ga5.39 Na8 Si40.61'
_chemical_formula_sum            'Ga5.39 Na8 Si40.61'
_chemical_formula_weight         1700.37
_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                   10.3210(4)
_cell_length_b                   10.3210(4)
_cell_length_c                   10.3210(4)
_cell_measurement_reflns_used    4303
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      33.0585
_cell_measurement_theta_min      3.9485
_cell_volume                     1099.42(7)
_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      302(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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2618
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.430
_diffrn_reflns_theta_min         2.791
_exptl_absorpt_coefficient_mu    4.464
_exptl_absorpt_correction_T_max  0.6075
_exptl_absorpt_correction_T_min  0.4584
_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    2.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.248
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0176
_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^)+(0.0187P)^2^+0.7742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0427
_refine_ls_wR_factor_ref         0.0442
_reflns_number_gt                239
_reflns_number_total             250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ra07971d2.cif
_cod_data_source_block           6211_500_12_0m_a
_cod_database_code               7231948
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.459
_shelx_estimated_absorpt_t_max   0.608
_shelx_res_checksum              45678
_shelx_hkl_checksum              12645