Neutral bis(ethylenedithio)tetrathiafulvalene at 100K
Philippe Guionneau; Daniel Chasseau; Judith A.K. Howard; Peter Day; Acta Crystallographica Section C 56 (2000) 453–454; doi:10.1107/S0108270199016753

data_2010878
_publ_section_title
;
 Neutral bis(ethylenedithio)tetrathiafulvalene at 100K
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              453
_journal_page_last               454
_journal_paper_doi               10.1107/S0108270199016753
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C10 H8 S8'
_chemical_formula_sum            'C10 H8 S8'
_chemical_formula_weight         384.64
_chemical_name_common            BEDT-TTF
_chemical_name_systematic        ' bis(ethylenedithio)tetrathiafulvalene'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 116.570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.65830(10)
_cell_length_b                   13.733(2)
_cell_length_c                   17.4140(10)
_cell_measurement_reflns_used    425
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.05
_cell_measurement_theta_min      20.48
_cell_volume                     1424.1(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'SMART Siemens CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0373
_diffrn_reflns_av_sigmaI/netI    .0345
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12398
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  .9145
_exptl_absorpt_correction_T_min  .7679
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             784
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         .347
_refine_diff_density_min         -.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          .0399
_refine_ls_R_factor_gt           .0273
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0191P)^2^+1.0583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0610
_reflns_number_gt                2714
_reflns_number_total             3251
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1337.cif
_cod_data_source_block           BEDT-TTF
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1424.10(10)
_cod_original_sg_symbol_H-M      'P 21 /c'
_cod_database_code               2010878
_cod_database_fobs_code          2010878