#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/16/2101694.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101694
loop_
_publ_author_name
'Rahal, M.'
'Chasseau, D.'
'Gaultier, J.'
'Ducasse, L.'
'Kurmoo, M.'
'Day, P.'
_publ_section_title
;
 Isothermal Compressibility and Pressure Dependence of the Crystal
 Structures of the Superconducting Charge-Transfer Salt
 κ-(BEDT-TTF)₂Cu(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       ω
_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/σ²(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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S(1) .62250(10) .1980(2) .68680(10)
S(2) .78710(10) .1621(3) .6445(2)
S(3) .7006(2) .4648(3) .4530(2)
S(4) .54910(10) .4477(2) .52520(10)
S(5) .45660(10) .2056(2) .75890(10)
S(6) .30320(10) .1422(3) .8197(2)
S(7) .19780(10) .4115(4) .6126(2)
S(8) .37120(10) .4419(2) .59200(10)
S(38) .37250(10) .7449(2) .81790(10)
S(37) .21020(10) .7853(3) .8658(2)
S(36) .2929(2) .4722(3) 1.0480(2)
S(35) .44400(10) .4893(2) .97480(10)
S(34) .53930(10) .7378(2) .7454(2)
S(33) .69420(10) .7990(3) .6878(2)
S(32) .79470(10) .5140(3) .8878(2)
S(31) .62120(10) .4927(2) .90800(10)
Cu(27) -.00100(10) .4155(2) .34290(10)
S(21) -.0050(2) .7810(4) .0765(2)
S(22) -.01050(10) .6539(3) .6627(2)
N(23) -.0005(4) .5396(10) .2220(6)
N(24) -.0095(5) .5218(9) .4694(6)
C(25) -.0017(5) .6402(11) .1611(6)
C(26) -.0092(4) .5824(9) .5484(6)
C(11) .5358(4) .3264(8) .6247(5)
C(13) .6858(4) .2591(9) .6116(5)
C(17) .8451(4) .2838(10) .5795(7)
C(18) .7890(5) .3341(11) .4649(6)
C(14) .6531(4) .3752(9) .5385(5)
C(12) .4632(4) .3248(8) .6553(5)
C(15) .3456(4) .2463(8) .7363(5)
C(19) .1969(6) .219(2) .7833(10)
C(20) .1596(6) .3178(18) .7034(11)
C(16) .3077(4) .3541(8) .6594(6)
C(42) .4574(4) .6133(8) .8763(5)
C(46) .3094(4) .6844(8) .8938(5)
C(50) .1500(4) .6583(9) .9269(6)
C(49) .2048(5) .6057(10) 1.0417(6)
C(45) .3411(4) .5659(9) .9649(5)
C(41) .5308(4) .6134(9) .8470(5)
C(44) .6493(4) .6922(8) .7669(6)
C(48) .8011(7) .7264(17) .7316(15)
C(47) .8372(6) .630(2) .8081(8)
C(43) .6864(4) .5779(9) .8422(6)
H(171) .9005 .2262 .5763
H(172) .8643 .3912 .6244
H(181) .8290 .3847 .4260
H(182) .7613 .2272 .4215
H(191) .1909 .2730 .8551
H(192) .1521 .1205 .7651
H(201) .1013 .2658 .6579
H(202) .1441 .4181 .7469
H(501) .1279 .5594 .8784
H(502) .0947 .7242 .9301
H(491) .2313 .7103 1.0356
H(492) .1617 .5535 1.0749
H(481) .8413 .8335 .7562
H(482) .8112 .6833 .6625
H(471) .8676 .5483 .7673
H(472) .8909 .6963 .8625
