Experimental and theoretical studies into the structural perturbations between neutral, oxidised and reduced forms of 1,4-dithiinoquinoxaline derivatives
Skabara, Peter J.; Berridge, Rory; Prescott, Karen; Goldenberg, Leonid M.; Ortí, Enrique; Viruela, Rafael; Pou-Amérigo, Rosendo; Batsanov, Andrei S.; Howard, Judith A. K.; Coles, Simon J.; Hursthouse, Michael B.; Journal of Materials Chemistry 10 (2000) 2448–; doi:10.1039/b003910l

data_7203992
_publ_section_title
;
 Experimental and theoretical studies into the structural perturbations
 between neutral, oxidised and reduced forms of 1,4-dithiinoquinoxaline
 derivatives
;
_journal_issue                   11
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2448
_journal_paper_doi               10.1039/b003910l
_journal_volume                  10
_journal_year                    2000
_chemical_formula_moiety         'C12 H6 N2 S3,C12 H4 N4'
_chemical_formula_sum            'C24 H10 N6 S3'
_chemical_formula_weight         478.56
_chemical_name_systematic
; 
 thieno[3',4'-d:5,6][1,4]dithiino[2,3-b]quinoxaline
 tetracyanoquinodimethane 
;
_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-97
_cell_angle_alpha                76.95(1)
_cell_angle_beta                 85.24(1)
_cell_angle_gamma                79.67(1)
_cell_formula_units_Z            4
_cell_length_a                   8.059(1)
_cell_length_b                   12.144(1)
_cell_length_c                   22.257(2)
_cell_measurement_reflns_used    724
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      11.0
_cell_volume                     2085.6(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SMART 1K CCD area 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  0.1159
_diffrn_reflns_av_sigmaI/netI    0.1034
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11556
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.94
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  0.9723
_exptl_absorpt_correction_T_min  0.9310
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP (SHELXTL) program'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         7307
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0817P)^2^+3.6213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1928
_reflns_number_gt                5078
_reflns_number_total             7307
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b003910l.txt
_cod_data_source_block           9:TCNQ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203992