Bis(tetra-n-butylammonium) Bis(μ-1,1-dicyanoethene-2,2-diselenolato)dithallate(I) Acetone Solvate, [(C4H9)4N]2[Tl2{Se2C=C(CN)2}2].2(CH3)2CO
Zahn, G.; Franke, A.; Dietzsch, W.; Acta Crystallographica Section C Crystal Structure Communications 51 (1995) 854–; doi:10.1107/S0108270194003562

data_2019350
_publ_section_title
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 Bis(tetra-n-butylammonium)
 Bis(\m-1,1-dicyanoethene-2,2-diselenolato)dithallate(I) Acetone Solvate,
 [(C4H9)4N]2[Tl2{Se2C=C(CN)2}2].2(CH3)2CO
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_journal_issue                   5
_journal_name_full
'Acta Crystallographica Section C Crystal Structure Communications'
_journal_page_first              854
_journal_paper_doi               10.1107/S0108270194003562
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C46 H84 N6 O2 Se4 Tl2'
_chemical_formula_weight         1477.82
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 107.980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.973(2)
_cell_length_b                   12.572(2)
_cell_length_c                   18.993(2)
_cell_measurement_reflns_used    70
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.4
_cell_measurement_theta_min      10.2
_cell_volume                     2946.4(7)
_diffrn_measurement_device       'Stoe Stadi 4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7449
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9
_exptl_absorpt_correction_T_max  0.259
_exptl_absorpt_correction_T_min  0.118
_exptl_absorpt_correction_type   'empirical \y scan (Flack, 1974)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_description       '{011} prism and {101} pinacoid'
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.52
_refine_ls_hydrogen_treatment
' refall with restraints, except for those of solvent'
_refine_ls_number_parameters     282
_refine_ls_number_reflns         2263
_refine_ls_R_factor_obs          0.0504
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[\s~(F^2^)~ + 0.000349F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0474
_reflns_number_observed          2263
_reflns_number_total             6764
_reflns_observed_criterion       I>=2\s~I~
_cod_data_source_file            sh1009sup1.cif
_cod_data_source_block           sh1009a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s~(F^2^)~ + 0.000349F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w=1/[\s~(F^2^)~ +
0.000349F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2946.4
_cod_database_code               2019350