Structures of 3,4-dimethyl-2,2',5,5'-tetrathiafulvalene perrhenate, (DMTTF)ReO~4~, and 3',4'-dimethyl-3,4-tetramethylene-2,5-dithia-2',5'-diselenafulvalene hexafluorophosphate, (CHDTDMDSF)PF~6~
Mhanni, A.; Ouahab, L.; Grandjean, D.; Amouroux, J.; Fabre, J. M.; Acta Crystallographica Section C 49 (1993) 1187–1189; doi:10.1107/S0108270192013222

data_2001633
_publ_section_title
;
 Structures of 3,4-dimethyl-2,2',5,5'-tetrathiafulvalene perrhenate,
 (DMTTF)ReO~4~, and
 3',4'-dimethyl-3,4-tetramethylene-2,5-dithia-2',5'-diselenafulvalene
 hexafluorophosphate, (CHDTDMDSF)PF~6~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1187
_journal_page_last               1189
_journal_paper_doi               10.1107/S0108270192013222
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C12 H14 S2 Se2,F6 P1'
_chemical_formula_sum            'C12 H14 F6 P S2 Se2'
_chemical_formula_weight         525.26
_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           IntTabIV
_cell_angle_alpha                81.95(3)
_cell_angle_beta                 80.84(5)
_cell_angle_gamma                68.36(7)
_cell_formula_units_Z            2
_cell_length_a                   9.682(14)
_cell_length_b                   9.698(4)
_cell_length_c                   9.926(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      10
_cell_measurement_theta_min      7.5
_cell_volume                     851.9(14)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3191
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.67
_exptl_absorpt_correction_T_max  1.2045
_exptl_absorpt_correction_T_min  0.7179
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_description       Parallelepiped
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.353
_refine_ls_extinction_coef       1.6287E-7
_refine_ls_goodness_of_fit_obs   1.617
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1821
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.09
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=4F~o~^2^/[\s(I)^2^+(0.07|F~o~|^2^)^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.071
_reflns_number_observed          1821
_reflns_number_total             2799
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1033.cif
_cod_data_source_block           pa1033_structure_2_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'w=4F~o~^2^/[\s(I)^2^+(0.07|F~o~|^2^)^2^]' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w=4F~o~^2^/[\s(I)^2^+(0.07|F~o~|^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        852.0
_cod_original_formula_sum        'C12 H14 F6 P1 S2 Se2'
_cod_database_code               2001633