Tetracaesium strontium <i>catena</i>-nonaselenidotristannate(IV)
Tobias van Almsick; William S. Sheldrick; Acta Crystallographica Section E 61 (2005) i225–i227; doi:10.1107/S1600536805031090

data_2207374
_publ_section_title
;
 Tetracaesium strontium <i>catena</i>-nonaselenidotristannate(IV)
;
_journal_coeditor_code           WM6093
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i225
_journal_page_last               i227
_journal_paper_doi               10.1107/S1600536805031090
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Cs4 Sr Sn3 Se9'
_chemical_formula_moiety         'Se9 Sn3, 4(Cs), Sr'
_chemical_formula_sum            'Cs4 Se9 Sn3 Sr'
_chemical_formula_weight         1685.97
_chemical_name_systematic
;
Tetracesium strontium catena-nonaselenidotristannate(IV)
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_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            3
_cell_length_a                   14.528(3)
_cell_length_b                   14.528(3)
_cell_length_c                   9.685(4)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.521
_cell_measurement_theta_min      4.375
_cell_volume                     1770.3(9)
_computing_cell_refinement       'Siemens R3m/V'
_computing_data_collection       'Siemens R3m/V (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1989)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Siemens P4 four-circle'
_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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            945
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        0.05
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    25.323
_exptl_absorpt_correction_T_max  0.098
_exptl_absorpt_correction_T_min  0.075
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XPREP in SHELXTL-Plus; Sheldrick, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2142
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.515
_refine_diff_density_min         -1.712
_refine_ls_abs_structure_details 'Flack (1983), 111 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         792
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0779P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                782
_reflns_number_total             792
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm6093.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1770.4(9)
_cod_original_sg_symbol_H-M      'R 3'
_cod_original_formula_sum        'Cs4 Se9 Sn3 Sr1'
_cod_database_code               2207374
_cod_database_fobs_code          2207374