(K^+^)~2~(18-crown-6-K^+^)~2~[Sn~2~Se~6~]^4{-^}.4en: an [Sn~2~Se~6~]^4{-^} Anion with a Short Sn
Borrmann, Horst; Pirani, Ayaaz M.; Schrobilgen, Gary J.; Acta Crystallographica Section C 53 (1997) 1004–1006; doi:10.1107/S0108270197004939

data_2006363
_publ_contact_author
;
    Prof. Gary J. Schrobilgen
    Department of Chemistry
    McMaster University
    Hamilton, Ontario
    L8S 4M1
;
_publ_section_title
;
 (K^+^)~2~(18-crown-6-K^+^)~2~[Sn~2~Se~6~]^4{-^}.4en: an
 [Sn~2~Se~6~]^4{-^} Anion with a Short Sn
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1004
_journal_page_last               1006
_journal_paper_doi               10.1107/S0108270197004939
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[K]2 [K(C12 H24 O6)]2 [Sn2 Se6] , 4C2 H8 N2'
_chemical_formula_sum            'C32 H80 K4 N8 O12 Se6 Sn2'
_chemical_formula_weight         1636.58
_chemical_name_systematic
;
 dipotassium(+) bis[1,4,7,10,13,16-hexaoxacyclooctadecane-
 potassium(+)] hexaselenodistannate (4-) tetraethylenediamine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.634(2)
_cell_length_b                   8.4790(10)
_cell_length_c                   23.404(3)
_cell_measurement_reflns_used    1775
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     2940.4(7)
_computing_cell_refinement       'IPDS Package'
_computing_data_collection       'IPDS Package (Stoe & Cie, 1995)'
_computing_data_reduction        'IPDS Package'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1995)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device
;
  STOE Imaging Plate Diffractometer System (IPDS)
;
_diffrn_measurement_method       oscillation
_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  0.0703
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            27121
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        0
_diffrn_standards_number         'not applicable'
_exptl_absorpt_coefficient_mu    4.900
_exptl_absorpt_correction_T_max  0.64609
_exptl_absorpt_correction_T_min  0.43306
_exptl_absorpt_correction_type   'redundant reflections (Borrmann, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.513
_refine_diff_density_min         -0.961
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         7733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_obs          .0298
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.0480P)^2^+0.4810P] where P=(F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0800
_refine_ls_wR_factor_obs         .0753
_reflns_number_observed          6842
_reflns_number_total             7794
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            br1163.cif
_cod_data_source_block           ap9abs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(F~o~^2^)+(0.0480P)^2^+0.4810P] where P=(F~o~^2^+2F~c~^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^(F~o~^2^)+(0.0480P)^2^+0.4810P] where
P=(F~o~^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2940.4(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006363