Charge transfer, proton transfer and clathrate compounds of dihydrotetracyanodiphenoquinodimethane (H2TCNDQ) having highly acidic protonsElectronic supplementary information (ESI) available: elemental analysis results for H2TCNDQ complexes. See http://www.rsc.org/suppdata/jm/b1/b109503j/
Nishimura, Kazukuni; Khasanov, Salavat S.; Saito, Gunzi; Journal of Materials Chemistry 12 (2002) 1693–; doi:10.1039/b109503j

data_7204290
_publ_section_title
;
 Charge transfer, proton transfer and clathrate compounds of
 dihydrotetracyanodiphenoquinodimethane (H2TCNDQ) having highly acidic
 protonsElectronic supplementary information (ESI) available: elemental
 analysis results for H2TCNDQ complexes. See
 http://www.rsc.org/suppdata/jm/b1/b109503j/
;
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1693
_journal_paper_doi               10.1039/b109503j
_journal_volume                  12
_journal_year                    2002
_chemical_formula_moiety         'C10 H8 O4 S4, C18 H10 N4'
_chemical_formula_sum            'C28 H18 N4 O4 S4'
_chemical_formula_weight         602.74
_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   'Fourier difference'
_atom_sites_solution_primary     'direct method'
_atom_sites_solution_secondary   'Fourier difference'
_atom_type_scat_source           'International Tables (1974)'
_cell_angle_alpha                79.531(8)
_cell_angle_beta                 88.090(9)
_cell_angle_gamma                84.89(1)
_cell_formula_units_Z            1
_cell_length_a                   5.4345(7)
_cell_length_b                   8.718(1)
_cell_length_c                   14.358(1)
_cell_measurement_reflns_used    21
_cell_measurement_theta_max      55
_cell_measurement_theta_min      0
_cell_volume                     666.17(13)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        Crystan
_computing_molecular_graphics    'ORTEP III'
_computing_structure_refinement  'Crystan 6.3'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Mac Science MXCchi'
_diffrn_measurement_method       theta/2theta
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.16918
_diffrn_orient_matrix_UB_12      0.04279
_diffrn_orient_matrix_UB_13      0.01687
_diffrn_orient_matrix_UB_21      0.04075
_diffrn_orient_matrix_UB_22      -0.02781
_diffrn_orient_matrix_UB_23      0.06874
_diffrn_orient_matrix_UB_31      0.06213
_diffrn_orient_matrix_UB_32      0.10536
_diffrn_orient_matrix_UB_33      -0.00284
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           'Mo K-alpha'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3347
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_exptl_absorpt_coefficient_mu    0.384
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       plate
_exptl_crystal_F_000             310
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   0.488
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2391
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/su_max          0.1289
_refine_ls_shift/su_mean         0.0076
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.038
_reflns_number_gt                2816
_reflns_number_total             2816
_reflns_observed_criterion       refl_observed_if_I_>_2.00_sigma(I)
_cod_data_source_file            b109503j.txt
_cod_data_source_block           (BO)(H2TCNDQ)
_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.

'_refine_ls_weighting_scheme' value 'Unit' changed to 'unit'
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 

The following automatic conversions were performed:

'_diffrn_ambient_temperature' value 'Room Temterature' was changed to
'295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

'_atom_site_thermal_displace_type' tag value
'Uij' was replaced with 'Uani' value 20 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        666.2(1)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204290