New electron donors: BEDT-TTF derivatives bearing a pyridine group; synthesis, crystal structure, electrochemical studies and the formation of charge transfer complexes
Xu, Wei; Zhang, Deqing; Li, Hongxiang; Zhu, Daoben; Journal of Materials Chemistry 9 (1999) 1245–; doi:10.1039/a900063a

data_7213008
_publ_section_title
;
 New electron donors: BEDT-TTF derivatives bearing a pyridine group;
 synthesis, crystal structure, electrochemical studies and the formation
 of charge transfer complexes
;
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1245
_journal_paper_doi               10.1039/a900063a
_journal_volume                  9
_journal_year                    1999
_chemical_formula_sum            'C15 H9 N S8'
_chemical_formula_weight         459.71
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.448(5)
_cell_length_b                   35.680(10)
_cell_length_c                   8.632(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3526(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3025
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.011
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_F_000             1872
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.004
_refine_ls_goodness_of_fit_obs   1.101
_refine_ls_hydrogen_treatment    'all H-atom parameters refined '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2996
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.320
_refine_ls_restrained_S_obs      1.101
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_obs          0.0646
_refine_ls_shift/esd_max         0.048
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1426P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2756
_refine_ls_wR_factor_obs         0.1956
_reflns_number_observed          2157
_reflns_number_total             3025
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            900063asup1.cif
_cod_data_source_block           sh
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1426P)^2^+0.0000P] 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^)+(0.1426P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3525.9(22)
_cod_database_code               7213008