The isolation, characterisation, gas phase electron diffraction and crystal structure of the thermally stable radical [CF3CSNSCCF3]˙ †
Brownridge, Scott; Du, Hongbin; Fairhurst, Shirley A.; Haddon, Robert C.; Oberhammer, Heinz; Parsons, Simon; Passmore, Jack; Schriver, Melbourne J.; Sutcliffe, Leslie H.; Westwood, Nicholas P. C.; Journal of the Chemical Society, Dalton Transactions  (2000) 3365–; doi:10.1039/b001489n

data_7009509
_publ_section_title
;
 The isolation, characterisation, gas phase electron diffraction and
 crystal structure of the thermally stable radical
 [CF3&#xE010;CSNSC&#xE011;CF3]&#x02D9;&#x200A;&#x2020;
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_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3365
_journal_paper_doi               10.1039/b001489n
_journal_year                    2000
_chemical_formula_moiety         F3CCSNSCCF3
_chemical_formula_structural     CF3CSNSCCF3
_chemical_formula_sum            'C4 F6 N S2'
_chemical_formula_weight         240.17
_chemical_melting_point          12.2(3)
_chemical_name_systematic
; 
4,5-Bis(trifluoromethyl)-1,3,2-dithiazol-2-yl 
;
_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_primary     Patterson
_audit_creation_method           SHELXL
_cell_angle_alpha                102.15(2)
_cell_angle_beta                 93.40(2)
_cell_angle_gamma                108.16(2)
_cell_formula_units_Z            4
_cell_length_a                   7.976(3)
_cell_length_b                   8.806(3)
_cell_length_c                   11.830(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     764.8(5)
_computing_structure_refinement  SHELXTL
_computing_structure_solution    DIRDIF
_diffrn_ambient_temperature      220(2)
_diffrn_measurement_device
;
Stoe Stadi-4 diffractometer equipped with an Oxford Cryosystems lt device.
;
_diffrn_measurement_method       omega-theta
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5384
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.51
_diffrn_standards_interval_count 60
_exptl_absorpt_coefficient_mu    0.752
_exptl_crystal_colour            Blue-black
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_density_meas      1.97(2)
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0071(24)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_goodness_of_fit_obs   1.108
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         2690
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.095
_refine_ls_restrained_S_obs      1.125
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_obs          0.0404
_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^(Fo^2^)+(0.0586P)^2^+0.1020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1077
_refine_ls_wR_factor_obs         0.0956
_reflns_number_observed          1953
_reflns_number_total             2697
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b001489n.txt
_cod_data_source_block           bluegs
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/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_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '11.9-12.5' was changed to '12.2(3)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+0.1020P] 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^)+(0.0586P)^2^+0.1020P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        764.8(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009509