Barium palladium selenostannate perselenostannate diselenide, Ba~8~Pd(SnSe~4~)~3.75~(SnSe~5~)~0.25~(Se~2~)
Johrendt, Dirk; Acta Crystallographica Section E 58 (2002) i52–i55; doi:10.1107/S1600536802009261

data_2201130
_publ_section_title
;
 Barium palladium selenostannate perselenostannate diselenide,
 Ba~8~Pd(SnSe~4~)~3.75~(SnSe~5~)~0.25~(Se~2~)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i52
_journal_page_last               i55
_journal_paper_doi               10.1107/S1600536802009261
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'Ba16 Pd2 (Sn Se4)7.5 (Sn Se5)0.5 (Se2)2'
_chemical_formula_moiety         'Ba8 Pd Se18.25 Sn4'
_chemical_formula_sum            'Ba8 Pd Se18.25 Sn4'
_chemical_formula_weight         3120.90
_chemical_name_common            'Barium palladium selenostannate selenide'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                67.850(10)
_cell_angle_beta                 66.020(10)
_cell_angle_gamma                74.080(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6040(10)
_cell_length_b                   12.6140(10)
_cell_length_c                   14.782(2)
_cell_measurement_reflns_used    6409
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.6
_cell_volume                     1968.4(4)
_computing_cell_refinement       'IPDS Software'
_computing_data_collection       'IPDS Software (Stoe & Cie, 1998)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1996)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 28.04
_diffrn_measurement_device_type  'Stoe IPDS'
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.1518
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17825
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  12.0
_diffrn_standards_number         50
_exptl_absorpt_coefficient_mu    27.663
_exptl_absorpt_correction_T_max  0.51
_exptl_absorpt_correction_T_min  0.19
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2629
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.013
_refine_diff_density_max         1.951
_refine_diff_density_min         -2.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.672
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         9142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.672
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0313P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                4504
_reflns_number_total             9142
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mg6004.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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_database_code               2201130
_cod_database_fobs_code          2201130