A crystalline Cu‒Sn‒S framework for high-performance lithium storage
Nie, Lina; Zhang, Yu; Ye, Kaiqi; Han, Jianyu; Wang, Yue; Rakesh, Ganguly; Li, Yongxin; Xu, Rong; Yan, Qingyu; Zhang, Qichun; Journal of Materials Chemistry A 3 (2015) 19410–; doi:10.1039/C5TA04699H

data_7236101
_publ_section_title
;
 A crystalline Cu--Sn--S framework for high-performance lithium storage
;
_journal_issue                   38
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              19410
_journal_paper_doi               10.1039/C5TA04699H
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C12 H0 Cu16 N8 O0 S24 Sn6'
_chemical_formula_weight         2754.42
_space_group_IT_number           219
_space_group_name_Hall           'F -4a 2 3'
_space_group_name_H-M_alt        'F -4 3 c'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F -4 3 c'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc1j8x2s
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-25 deposited with the CCDC.
2015-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.040(2)
_cell_length_b                   18.040(2)
_cell_length_c                   18.040(2)
_cell_measurement_temperature    293(2)
_cell_volume                     5871.0(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8694
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    9.034
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.1939
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5104
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.5
_refine_diff_density_max         2.915
_refine_diff_density_min         -1.455
_refine_diff_density_rms         0.230
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_extinction_coef       0.000026(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         547
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0624P)^2^+138.3797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                433
_reflns_number_total             547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ta04699h2.cif
_cod_data_source_block           a
_cod_original_cell_volume        5871.0(12)
_cod_original_sg_symbol_H-M      F-43c
_cod_database_code               7236101