Two-Dimensional Brickblock Arrangement in Bis-Fused Tetrathiafulvalene Semiconductors
Terauchi, Takeshi; Sumi, Satoshi; Kobayashi, Yuka; Matsushita, Yoshitaka; Sato, Akira; Crystal Growth & Design 14 (2014) 1412–; doi:10.1021/cg401883g

data_4510163
_publ_section_title
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 Two-Dimensional Brickblock Arrangement in Bis-Fused Tetrathiafulvalene
 Semiconductors
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1412
_journal_paper_doi               10.1021/cg401883g
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C16 H12 O4 S10'
_chemical_formula_weight         588.86
_chemical_name_systematic
;
 ?
;
_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                96.591(3)
_cell_angle_beta                 92.220(3)
_cell_angle_gamma                90.392(3)
_cell_formula_units_Z            4
_cell_length_a                   8.7604(10)
_cell_length_b                   10.0725(12)
_cell_length_c                   25.881(3)
_cell_measurement_reflns_used    7150
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      31.2564
_cell_measurement_theta_min      2.2730
_cell_volume                     2266.8(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_device
;
Rigaku AFC11 Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_sigmaI/netI    0.1530
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            21280
_diffrn_reflns_theta_max         31.31
_diffrn_reflns_theta_min         2.38
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2456
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Plate
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Red
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.2200
_exptl_crystal_size_mid          0.0700
_exptl_crystal_size_min          0.0200
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.844
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         12266
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.846
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0195P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                6335
_reflns_number_total             12266
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401883g_si_003.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/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 
;
_cod_database_code               4510163