{[M(NH3)6][Ag4M4Sn3Se13]}∞(M=Zn, Mn): Three-dimensional chalcogenide frameworks constructed from quaternary metal selenide clusters with two different transition metals
Xiong, Wei-Wei; Miao, Jianwei; Li, Pei-Zhou; Zhao, Yanli; Liu, Bin; Zhang, Qichun; Journal of Solid State Chemistry 218 (2014) 146–150; doi:10.1016/j.jssc.2014.06.035

data_1562289
_publ_section_title
;
 {[M(NH3)6][Ag4M4Sn3Se13]}\\infty (M=Zn, Mn): Three-dimensional
 chalcogenide frameworks constructed from quaternary metal selenide
 clusters with two different transition metals
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              146
_journal_page_last               150
_journal_paper_doi               10.1016/j.jssc.2014.06.035
_journal_volume                  218
_journal_year                    2014
_chemical_formula_moiety         'Ag4 H18 Mn5 N6 Se13 Sn3'
_chemical_formula_sum            'Ag4 H18 Mn5 N6 Se13 Sn3'
_chemical_formula_weight         2190.93
_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_Hall  'F -4a 2 3'
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.1263(2)
_cell_length_b                   19.1263(2)
_cell_length_c                   19.1263(2)
_cell_measurement_reflns_used    1011
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3650
_cell_measurement_theta_min      4.2590
_cell_volume                     6996.69(13)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.1'
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.1'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.1'
_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 10.6613
_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_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            1731
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    19.555
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7720
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.894
_refine_diff_density_min         -1.912
_refine_diff_density_rms         0.205
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(15)
_refine_ls_extinction_coef       0.000056(8)
_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   1.020
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+1100.2708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                474
_reflns_number_total             530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2014-218-146.CIF
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     'F -4c 2 3'
_cod_database_code               1562289