Quasi-three-dimensional network of molecular interactions and electronic structure of a new organic semiconductor, ET(NCS)~0.77~
Kazheva, Olga N.; Canadell, Enric; Aleksandrov, Grigorii G.; Kushch, Nataliya D.; Dyachenko, Oleg A.; Acta Crystallographica Section B 58 (2002) 148–152; doi:10.1107/S0108768101019322

data_2103143
_publ_section_title
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 Quasi-three-dimensional network of molecular interactions and
 electronic structure of a new organic semiconductor, ET(NCS)~0.77~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              148
_journal_page_last               152
_journal_paper_doi               10.1107/S0108768101019322
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C10.77 H8 N0.77 S8.77'
_chemical_formula_weight         429.37
_chemical_name_common
'[Bis(ethylenedithio)tetrathiafulvalene] thiocyanate 1:0.77'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6380(10)
_cell_length_b                   8.309(2)
_cell_length_c                   28.776(6)
_cell_measurement_temperature    110(2)
_cell_volume                     1587.1(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      110(2)
_diffrn_measurement_device       'Bruker AXS SMART 1000'
_diffrn_measurement_method       omega-scanning
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0512
_diffrn_reflns_av_sigmaI/netI    .0706
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            3049
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.83
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.212
_exptl_absorpt_correction_type   semiempirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rhombic plates'
_exptl_crystal_F_000             873
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .33
_exptl_crystal_size_min          .25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .884
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .884
_refine_ls_R_factor_all          .0654
_refine_ls_R_factor_gt           .0569
_refine_ls_shift/su_max          .057
_refine_ls_shift/su_mean         .004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1348
_refine_ls_wR_factor_ref         .1412
_reflns_number_observed          1288
_reflns_number_total             1533
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            av0048.cif
_cod_data_source_block           55555abs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^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^)+(0.1000P)^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_sg_symbol_H-M      Pbcm
_cod_database_code               2103143