From selenidostannates to silver-selenidostannate: structural variation of chalcogenidometallates synthesized in ionic liquids
Jian-Rong Li; Wei-Wei Xiong; Zai-Lai Xie; Cheng-Feng Du; Guo-Dong Zou; Xiao-Ying Huang; Chem.Commun. 49 (2013) 181–; doi:10.1039/c2cc37051d

data_7108721
_publ_section_title
;
 From selenidostannates to silver-selenidostannate: structural variation
 of chalcogenidometallates synthesized in ionic liquids
;
_journal_name_full               Chem.Commun.
_journal_page_first              181
_journal_paper_doi               10.1039/c2cc37051d
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'Sn3 Se7, 2(C8 H15 N2)'
_chemical_formula_sum            'C16 H30 N4 Se7 Sn3'
_chemical_formula_weight         1187.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   13.9470(3)
_cell_length_b                   13.9470(3)
_cell_length_c                   27.8553(8)
_cell_measurement_reflns_used    2559
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7086
_cell_measurement_theta_min      2.7614
_cell_volume                     4692.5(2)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10635
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    10.534
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lathe
_exptl_crystal_F_000             3252
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.140
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.194
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5613
_refine_ls_number_restraints     894
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0500P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                4159
_reflns_number_total             5613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc37051d.txt
_cod_data_source_block           compound-3_JL11-25E
_cod_original_sg_symbol_H-M      'P 32 21'
_cod_database_code               7108721