Synthesis of a novel rigid tetrathiafulvalene-σ-p-benzoquinone diad (TTF-σ-Q) with inherent structural configuration suitable for intramolecular charge-transfer
Tsiperman, Evgeny; Regev, Tal; Becker, James Y.; Bernstein, Joel; Ellern, Arkady; Khodorkovsky, Vladimir; Shames, Alex; Shapiro, Lev; Chemical Communications  (1999) 1125–; doi:10.1039/a902277e

data_7110543
_publ_section_title
;
 Synthesis of a novel rigid tetrathiafulvalene-\s-p-benzoquinone diad
 (TTF-\s-Q) with inherent structural configuration suitable for
 intramolecular charge-transfer
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1125
_journal_paper_doi               10.1039/a902277e
_journal_year                    1999
_chemical_formula_sum            'C20 H16 O2 S8'
_chemical_formula_weight         544.81
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.740(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4863(13)
_cell_length_b                   8.7703(14)
_cell_length_c                   15.430(3)
_cell_measurement_temperature    298(2)
_cell_volume                     1135.1(3)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0992
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7221
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   ' Bruker SADABS'
_exptl_absorpt_process_details   'Absorption correction given as Bruker SADABS'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.18(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.812
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4931
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.796
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0141P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                2823
_reflns_number_total             4931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            902277esup1.cif
_cod_data_source_block           et18
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1135.0(3)
_cod_original_sg_symbol_H-M      'P2(1)   '
_cod_database_code               7110543