First-order phase transition in the organic metal κ-(BETS)2C(CN)3
Narymbetov, Bakhyt Zh.; Canadell, Enric; Togonidze, Tamaz; Khasanov, Salavat S.; Zorina, Leokadiya V.; Shibaeva, Rimma P.; Kobayashi, Hayao; Journal of Materials Chemistry 11 (2001) 332–; doi:10.1039/b007174i

data_7204034
_publ_section_title
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 First-order phase transition in the organic metal \k-(BETS)2C(CN)3
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_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              332
_journal_paper_doi               10.1039/b007174i
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C12 H8 N1.5 S4 Se4'
_chemical_formula_weight         617.28
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.87(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.482(6)
_cell_length_b                   8.330(3)
_cell_length_c                   35.04(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    50
_cell_volume                     3339(2)
_computing_structure_refinement  'Full-matrix least-squares'
_computing_structure_solution    'Patterson Methods (DIRDIF92 PATTY)'
_diffrn_ambient_temperature      50
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_sigmaI/netI    0.109
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6979
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    9.281
_exptl_crystal_density_diffrn    2.455
_exptl_crystal_F_000             2324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.69
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         4228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_obs      1.011
_refine_ls_R_factor_obs          0.082
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1596P)^2^+9.0275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.092
_reflns_number_observed          2430
_reflns_number_total             4228
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            b007174i.txt
_cod_data_source_block           k-(BETS)2C(CN)3
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1596P)^2^+9.0275P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1596P)^2^+9.0275P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_formula_sum        'C12 H8 N1.50 S4 Se4'
_cod_database_code               7204034