Caesium 5-(2-cyanoethylthio)-2-thioxo-1,3-dithiole-4-thiolate
Simonsen, Klaus B.; Simonsen, Ole; Becher, Jan; Acta Crystallographica Section C 55 (1999) 547–549; doi:10.1107/S0108270198017442

data_2008397
_publ_section_title
;
 Caesium 5-(2-cyanoethylthio)-2-thioxo-1,3-dithiole-4-thiolate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              547
_journal_page_last               549
_journal_paper_doi               10.1107/S0108270198017442
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'Cs+.C6 H4 NS5 -'
_chemical_formula_sum            'C6 H4 Cs N S5'
_chemical_formula_weight         383.310
_chemical_name_systematic
;
Caesium 5-(2-cyanoethylthio)-1,3-dithiole-2-thione-4-thiolate
;
_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           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 92.8600(5)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   4.7600(10)
_cell_length_b                   26.181(5)
_cell_length_c                   9.620(2)
_cell_measurement_reflns_used    2796
_cell_measurement_temperature    295
_cell_measurement_theta_max      29.48
_cell_measurement_theta_min      1.56
_cell_volume                     1197.4(4)
_computing_cell_refinement       'SMART-CCD Software'
_computing_data_collection       'SMART-CCD Software (Siemens, 1996)'
_computing_data_reduction
;
SMART-CCD Software and Xtal3.2 ADDREF SORTRF (Hall et al., 1992)
;
_computing_molecular_graphics    'Xtal3.2 ORTEP and ATOMS2.2 (Dowty, 1992)'
_computing_publication_material
;
Xtal3.2 ATABLE BONDLA CIFIO LISTFC LSQPL
;
_computing_structure_refinement  'Xtal3.2 CRYLSQ'
_computing_structure_solution    'Xtal3.2 FC FOURR PEKPIK MODEL'
_diffrn_ambient_temperature      295
_diffrn_measurement_device
;
Siemens SMART-CCD diffractometer
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_av_sigmaI/netI    0
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8064
_diffrn_reflns_theta_max         29.48
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    3.866
_exptl_absorpt_correction_T_max  0.462
_exptl_absorpt_correction_T_min  0.354
_exptl_absorpt_correction_type
;
empirical with SADABS in SMART-CCD Software (Siemens, 1996).
;
_exptl_crystal_colour            'clear yellow--brown'
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'needle (cut)'
_exptl_crystal_F_000             727.91
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         .608
_refine_diff_density_min         -1.045
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   8.19
_refine_ls_goodness_of_fit_obs   1.189
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2796
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .046
_refine_ls_R_factor_obs          .033
_refine_ls_shift/esd_max         .016
_refine_ls_shift/esd_mean        .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[3\s^2^(F) + 0.001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .315
_refine_ls_wR_factor_obs         .044
_reflns_number_observed          2796
_reflns_number_total             3048
_reflns_observed_criterion       refl_observed_if_I_>_2.5_sigma(I)
_cod_data_source_file            os1038.cif
_cod_data_source_block           cskbs2
_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 'w = 1/[3\s^2^(F) + 0.001F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[3\s^2^(F) +
0.001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C6 H4 Cs N S5 '
_cod_database_code               2008397