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_7108724
_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         'Ag Se28 Sn12,C63 H119 N14'
_chemical_formula_sum            'C63 H119 Ag N14 Se28 Sn12'
_chemical_formula_weight         4815.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.904(3)
_cell_angle_beta                 86.700(3)
_cell_angle_gamma                68.230(4)
_cell_formula_units_Z            1
_cell_length_a                   10.8983(4)
_cell_length_b                   13.5554(6)
_cell_length_c                   23.0906(10)
_cell_measurement_reflns_used    5701
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8863
_cell_measurement_theta_min      2.2824
_cell_volume                     3162.6(2)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21587
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    10.568
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2194
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     896
_refine_ls_number_reflns         12155
_refine_ls_number_restraints     2164
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+2.6055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                8734
_reflns_number_total             12155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc37051d.txt
_cod_data_source_block           compound-6_WX11-46B
_cod_database_code               7108724