Structure of the organic radical cation salt 2,3,6,7-tetrakis(methylthio)naphthalene hexafluoroarsenate
Noreland, J.; Olovsson, G.; Olovsson, I.; Acta Crystallographica Section C 49 (1993) 168–171; doi:10.1107/S0108270192008941

data_2002103
_publ_section_title
;
 Structure of the organic radical cation salt
 2,3,6,7-tetrakis(methylthio)naphthalene hexafluoroarsenate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              168
_journal_page_last               171
_journal_paper_doi               10.1107/S0108270192008941
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C14 H16 S4 1+,As1 F6 1-'
_chemical_formula_sum            'C14 H16 As F6 S4'
_chemical_formula_weight         501.43
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'International Tables (1974, Vol.IV)'
_cell_angle_alpha                94.610(10)
_cell_angle_beta                 100.040(10)
_cell_angle_gamma                112.240(10)
_cell_formula_units_Z            2
_cell_length_a                   12.458(2)
_cell_length_b                   11.4680(10)
_cell_length_c                   7.1050(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      19.5
_cell_measurement_theta_min      16.5
_cell_volume                     913.2(2)
_diffrn_measurement_device       'Rigaku AFC-6R four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11063
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    2.35
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Black; greenish  black metallic lustre'
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.0
_refine_diff_density_min         -0.82
_refine_ls_goodness_of_fit_obs   1.84
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5487
_refine_ls_R_factor_obs          0.069
_refine_ls_shift/esd_max         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = [\s~c~^2^(F~o~^2^) + (0.030F~o~^2^)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.076
_reflns_number_observed          5487
_reflns_number_total             10610
_reflns_observed_criterion       F^2^>\s(F^2^)
_cod_data_source_file            ab1022.cif
_cod_data_source_block           ab1022_structure_1_of_1
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-13

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s~c~^2^(F~o~^2^) +
(0.030F~o~^2^)^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = [\s~c~^2^(F~o~^2^) + (0.030F~o~^2^)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        913.3(3)
_cod_original_formula_sum        'C14 H16 As1 F6 S4'
_cod_database_code               2002103