Ionothermal synthesis and electrochemical properties of a selenidostannate containing the mixed cations of Na+ and enH+
Du, Cheng-Feng; Li, Jian-Rong; Shen, Nan-Nan; Huang, Xiao-Ying; Journal of Solid State Chemistry 238 (2016) 203–209; doi:10.1016/j.jssc.2016.03.036

data_1561508
_publ_section_title
;
 Ionothermal synthesis and electrochemical properties of a
 selenidostannate containing the mixed cations of Na+ and enH+
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              203
_journal_page_last               209
_journal_paper_doi               10.1016/j.jssc.2016.03.036
_journal_volume                  238
_journal_year                    2016
_chemical_formula_moiety
'Na Se14 Sn6, C6 H27 N6, C3 H10.5 N1.5, H3 O1.5'
_chemical_formula_sum            'C9 H40.5 N7.5 Na O1.5 Se14 Sn6'
_chemical_formula_weight         2118.56
_space_group_crystal_system      trigonal
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   13.8647(6)
_cell_length_b                   13.8647(6)
_cell_length_c                   18.9623(14)
_cell_measurement_reflns_used    2990
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.9350
_cell_measurement_theta_min      3.9980
_cell_volume                     3156.8(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type
;
SuperNova, Dual, Cu at Zero, Atlas
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5425
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.487
_diffrn_reflns_theta_min         3.560
_diffrn_source
;
SuperNova (Mo) X-ray Source
;
_exptl_absorpt_coefficient_mu    15.646
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.343
_exptl_crystal_description       block-like
_exptl_crystal_F_000             2838
_exptl_crystal_size_max          0.2132
_exptl_crystal_size_mid          0.1527
_exptl_crystal_size_min          0.1046
_refine_diff_density_max         0.835
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.174
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.355(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1709
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0551
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.913
_reflns_number_gt                1608
_reflns_number_total             1709
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2016-238-203.cif
_cod_data_source_block           x
_cod_original_cell_volume        3156.8(4)
_cod_original_formula_sum        'C9 H40.50 N7.50 Na O1.50 Se14 Sn6'
_cod_database_code               1561508
_shelxl_version_number           2014-3
_shelx_res_checksum              44223
_shelx_hkl_checksum              81516