Potassium sodium tin selenide, K~3~NaSn~3~Se~8~
Chen, Xuean; Huang, Xiaoying; Li, Jing; Acta Crystallographica Section C 56 (2000) 1181–1182; doi:10.1107/S0108270100010106

data_2011406
_publ_section_title
;
 Potassium sodium tin selenide, K~3~NaSn~3~Se~8~
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1181
_journal_page_last               1182
_journal_paper_doi               10.1107/S0108270100010106
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'K3 Na Sn3 Se8'
_chemical_formula_sum            'K3 Na Se8 Sn3'
_chemical_formula_weight         1128.04
_chemical_name_systematic
;
Potassium sodium tin selenide
;
_space_group_IT_number           125
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2b'
_symmetry_space_group_name_H-M   'P 4/n b m :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1210(10)
_cell_length_b                   8.1210(10)
_cell_length_c                   13.672(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.93
_cell_measurement_theta_min      7.17
_cell_volume                     901.7(3)
_computing_cell_refinement       'CAD-4-PC Software'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'XCAD4/PC (Harms, 1997)'
_computing_molecular_graphics    'SCHAKAL92 (Keller, 1992)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .039
_diffrn_reflns_av_sigmaI/netI    .037
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            879
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        +-1.5
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    20.956
_exptl_absorpt_correction_T_max  .348
_exptl_absorpt_correction_T_min  .121
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(Kopfman & Huber, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             980
_exptl_crystal_size_max          .10
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .05
_refine_diff_density_max         1.83
_refine_diff_density_min         -.75
_refine_ls_extinction_coef       .0026(2)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.228
_refine_ls_R_factor_all          .046
_refine_ls_R_factor_gt           .029
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+12P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .071
_reflns_number_gt                387
_reflns_number_total             491
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1296.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+12P]
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^)+12P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 4/n b m'
_cod_database_code               2011406
_cod_database_fobs_code          2011406