4-Ethoxycarbonyl-4′,5,5′-trimethyltetrathiafulvalene and its radical cation: Langmuir–Blodgett film studies, EPR spectra and the X-ray crystal structure of (Me3TTF-CO2Et)2·TCNQ complex
Bryce, Martin R.; Moore, Adrian J.; Batsanov, Andrei S.; Howard, Judith A. K.; Petty, Michael C.; Williams, Geoffrey; Rotello, Vincent; Cuello, Alejandro; Journal of Materials Chemistry 9 (1999) 2973–; doi:10.1039/a905364f

data_7217103
_publ_section_title
;
 4-Ethoxycarbonyl-4&#x2032;,5,5&#x2032;-trimethyltetrathiafulvalene and
 its radical cation: Langmuir--Blodgett film studies, EPR spectra and the
 X-ray crystal structure of (Me3TTF-CO2Et)2&#x00B7;TCNQ complex
;
_journal_issue                   12
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2973
_journal_paper_doi               10.1039/a905364f
_journal_volume                  9
_journal_year                    1999
_chemical_formula_moiety         '(C12 H14 O2 S4)2,C12 H4 N4'
_chemical_formula_sum            'C36 H32 N4 O4 S8'
_chemical_formula_weight         841.14
_chemical_name_systematic
; 
 4-ethoxycarbonyl-4',5,5'-trimethyltetrathiafulvalene 
 7,7,8,8-tetracyanoquinodimethane, 2:1 complex 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                76.59(2)
_cell_angle_beta                 80.25(2)
_cell_angle_gamma                84.48(3)
_cell_formula_units_Z            1
_cell_length_a                   7.686(3)
_cell_length_b                   11.454(4)
_cell_length_c                   11.617(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      11
_cell_volume                     978.7(7)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'SMART 1K CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3745
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.8345
_exptl_absorpt_correction_T_min  0.7785
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       Lump
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.25
_refine_diff_density_max         .233
_refine_diff_density_min         -.196
_refine_diff_density_rms         .042
_refine_ls_extinction_coef       0.021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.078
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_obs          0.0364
_refine_ls_shift/esd_max         0.060
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.047P)^2^+0.36P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0989
_refine_ls_wR_factor_obs         0.0952
_reflns_number_observed          2495
_reflns_number_total             2701
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            905364f.txt
_cod_data_source_block           (10)2.TCNQ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.047P)^2^+0.36P] 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^)+(0.047P)^2^+0.36P] 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        978.8(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7217103