Synthesis and Structure of the Zintl Phase SrSn3Sb4
Donna T. Chow; Robert McDonald; Arthur Mar; Inorganic Chemistry 36 (1997) 3750–3753; doi:10.1021/ic9612212

data_4323518
_publ_section_title
;
 Synthesis and Structure of the Zintl Phase SrSn3Sb4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3750
_journal_page_last               3753
_journal_paper_doi               10.1021/ic9612212
_journal_volume                  36
_journal_year                    1997
_chemical_formula_structural     'Sb4 Sn3 Sr'
_chemical_formula_sum            'Sb4 Sn3 Sr'
_chemical_formula_weight         930.69
_chemical_name_common            'strontium tin antimonide'
_chemical_name_systematic        'strontium tritin tetraantimonide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.060(2)
_cell_length_b                   4.3614(10)
_cell_length_c                   22.934(4)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      19.1
_cell_measurement_theta_min      10.0
_cell_volume                     1006.2(4)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens P4RA'
_diffrn_measurement_method       'theta-two theta'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1269
_diffrn_reflns_av_sigmaI/netI    0.0867
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5710
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    23.061
_exptl_absorpt_correction_T_max  0.706
_exptl_absorpt_correction_T_min  0.299
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.144
_exptl_crystal_description       needle
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.868
_refine_diff_density_min         -2.927
_refine_diff_density_rms         0.732
_refine_ls_extinction_coef       0.00030(10)
_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_all   1.055
_refine_ls_goodness_of_fit_obs   1.103
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_restrained_S_obs      1.103
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_obs          0.0561
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1357
_refine_ls_wR_factor_obs         0.1174
_reflns_number_observed          1146
_reflns_number_total             1647
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9612212.cif
_cod_data_source_block           SrSn3Sb4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323518