Crystal structure of disodium strontium tetrastannide, Na2SrSn4
Sung-Jin Kim; Thomas F. Fässler; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 629–; doi:

data_8103057
_publ_section_title
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 Crystal structure of disodium strontium tetrastannide, Na2SrSn4
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              629
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'Na2 Sn4 Sr'
_chemical_formula_weight         608.36
_chemical_name_systematic
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Disodium Strontium Tetrastannide 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 93.935(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.0003(14)
_cell_length_b                   6.6970(5)
_cell_length_c                   6.6511(5)
_cell_measurement_reflns_used    1294
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.5271
_cell_measurement_theta_min      3.0621
_cell_volume                     844.32(11)
_computing_cell_refinement
;
 CrysAlis RED, Oxford Diffraction Ltd.,
 Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
 (compiled Mar 23 2006,23:39:28)
;
_computing_data_collection
;
 CrysAlis CCD, Oxford Diffraction Ltd.,
 Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
 (compiled Mar 23 2006,23:39:28)
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_computing_data_reduction
;
 CrysAlis RED, Oxford Diffraction Ltd.,
 Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
 (compiled Mar 23 2006,23:39:28)
;
_computing_molecular_graphics    'Diamond 3.1f'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0238
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
  1 omega  -41.00   63.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       30.0000  -79.0000    0.0000    0.0000    0.0000 104

  2 omega  -41.00   63.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       30.0000  -79.0000   90.0000    0.0000    0.0000 104

  3 omega  -41.00   63.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       30.0000  -79.0000  180.0000    0.0000    0.0000 104

  4 omega  -41.00   63.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       30.0000  -79.0000  270.0000    0.0000    0.0000 104

;
_diffrn_measurement_device_type  ' Oxford-Diffraction Xcalibur3 '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0918
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4197
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         32.5271
_diffrn_reflns_theta_min         3.0621
_exptl_absorpt_coefficient_mu    17.942
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48619
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 CrysAlis RED, Oxford Diffraction Ltd.,
 Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
 (compiled Mar 23 2006,23:39:28)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            silvery
_exptl_crystal_density_diffrn    4.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.211
_refine_diff_density_min         -1.485
_refine_diff_density_rms         0.399
_refine_ls_extinction_coef       0.0011(3)
_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   1.201
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0577P)^2^+12.3709P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                800
_reflns_number_total             1421
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            710053.cff
_cod_data_source_block           Na2SrSn4
_cod_database_code               8103057