Non-Superconducting Phase of Bis(3,4;3',4'-ethylenedithio)-2,2',5,5'-tetrathiafulvalene‒Tetrakis(trifluoromethyl)argentate(III) (2/1), (BEDT-TTF)~2~[Ag(CF~3~)~4~]
Geiser, U.; Schlueter, J. A.; Dudek, J. D.; Williams, J. M.; Naumann, D.; Roy, T.; Acta Crystallographica Section C 51 (1995) 1779–1782; doi:10.1107/S0108270195003064

data_2003869
_publ_section_title
;Non-Superconducting Phase of
 Bis(3,4;3',4'-ethylenedithio)-2,2',5,5'-tetrathiafulvalene--Tetrakis(trifluoromethyl)argentate(III)
 (2/1), (BEDT-TTF)~2~[Ag(CF~3~)~4~]
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1779
_journal_page_last               1782
_journal_paper_doi               10.1107/S0108270195003064
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        electrocrystallization
_chemical_formula_sum            'C24 H16 Ag F12 S16'
_chemical_formula_weight         1153.2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 93.689(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.0037(7)
_cell_length_b                   10.5940(14)
_cell_length_c                   35.728(5)
_cell_measurement_reflns_used    43
_cell_measurement_temperature    298
_cell_measurement_theta_max      17.2
_cell_measurement_theta_min      12.9
_cell_volume                     1890.0(5)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            5387
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        2(random)
_diffrn_standards_interval_count 58
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   'spherical and \y scans (6)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.47
_refine_ls_extinction_coef       0.33E-5(2)
_refine_ls_extinction_method     'Larson (1967)'
_refine_ls_goodness_of_fit_obs   1.85
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3542
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.16
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          3542
_reflns_number_total             4360
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bk1111.cif
_cod_data_source_block           bk1111a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 1/\s^2^(F~o~)' 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^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003869