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_2001632
_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         'C8 H8 S4,Re1 O4'
_chemical_formula_sum            'C8 H8 O4 Re S4'
_chemical_formula_weight         482.61
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   10.107(4)
_cell_length_b                   12.359(5)
_cell_length_c                   20.861(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      10
_cell_measurement_theta_min      7.5
_cell_volume                     2606(2)
_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  0.00
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            1225
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.067
_exptl_absorpt_correction_T_max  1.2268
_exptl_absorpt_correction_T_min  0.8840
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.460
_exptl_crystal_description       Parallelepiped
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.974
_refine_diff_density_min         -1.755
_refine_ls_extinction_coef       1.3975E-7
_refine_ls_goodness_of_fit_obs   1.347
_refine_ls_number_parameters     86
_refine_ls_number_reflns         907
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         0
_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         0.051
_reflns_number_observed          907
_reflns_number_total             1225
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1033.cif
_cod_data_source_block           pa1033_atructure_1_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        2605.8
_cod_original_formula_sum        'C8 H8 O4 Re1 S4'
_cod_database_code               2001632