[BMIm]4[Sn9Se20]: Ionothermal Synthesis of a Selenidostannate with a 3D Open-Framework Structure
Yumei Lin; Stefanie Dehnen; Inorganic Chemistry 50 (2011) 7913–7915; doi:10.1021/ic200697k

data_4326027
_publ_section_title
;
 [BMIm]4[Sn9Se20]: Ionothermal Synthesis of a Selenidostannate with a 3D
 Open-Framework Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7913
_journal_page_last               7915
_journal_paper_doi               10.1021/ic200697k
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'Se20 Sn9, 4(C8 H15 N2)'
_chemical_formula_sum            'C32 H60 N8 Se20 Sn9'
_chemical_formula_weight         3204.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 105.34(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.901(5)
_cell_length_b                   26.494(6)
_cell_length_c                   14.477(4)
_cell_measurement_reflns_used    27514
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.78
_cell_measurement_theta_min      4.47
_cell_volume                     7361(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  IPDS2T
_diffrn_measurement_method       /w
_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  0.0833
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33332
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.47
_exptl_absorpt_coefficient_mu    12.919
_exptl_absorpt_correction_T_max  0.499
_exptl_absorpt_correction_T_min  0.204
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-area, ver. 1.54'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.891
_exptl_crystal_description       plate
_exptl_crystal_F_000             5752
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.082
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.218
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_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     537
_refine_ls_number_reflns         12122
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                10292
_reflns_number_total             12122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200697k_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4326027