Isothermal Compressibility and Pressure Dependence of the Crystal Structures of the Superconducting Charge-Transfer Salt κ-(BEDT-TTF)~2~Cu(NCS)~2~ [BEDT-TTF = Bis(ethylenedithio)tetrathiafulvalene]
Rahal, M.; Chasseau, D.; Gaultier, J.; Ducasse, L.; Kurmoo, M.; Day, P.; Acta Crystallographica Section B 53 (1997) 159–167; doi:10.1107/S0108768195012122

data_2101694
_publ_section_title
;
 Isothermal Compressibility and Pressure Dependence of the Crystal
 Structures of the Superconducting Charge-Transfer Salt
 \k-(BEDT-TTF)~2~Cu(NCS)~2~ [BEDT-TTF =
 Bis(ethylenedithio)tetrathiafulvalene]
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              159
_journal_page_last               167
_journal_paper_doi               10.1107/S0108768195012122
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '2C10 H8 S8, Cu1 (N1 C1 S1)2 '
_chemical_formula_sum            'C22 H16 Cu N2 S18'
_chemical_formula_weight         949
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           'IntTabIV and Cromer & Waber (1974)'
_cell_angle_alpha                90.0
_cell_angle_beta                 110.260(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   16.228(5)
_cell_length_b                   8.442(4)
_cell_length_c                   13.113(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    295
_cell_measurement_theta_max      34
_cell_measurement_theta_min      14
_cell_volume                     1685.3(11)
_diffrn_measurement_device       'Stoe STADI-2 Equi-inclination'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3784
_diffrn_reflns_theta_max         25
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.91
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.87
_exptl_crystal_description       plate
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.4
_refine_diff_density_min         -0.3
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.0
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     396
_refine_ls_number_reflns         3388
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.0005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.060
_reflns_number_observed          3388
_reflns_number_total             3784
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            pa0300.cif
_cod_data_source_block           pa0300a
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1685
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_formula_sum        'C22 H16 Cu1 N2 S18'
_cod_database_code               2101694