BEDT-TTF template crystallization with use of an electron donor molecule with dodecanethiol
Noh, Dong-Youn; Willing, Gerold A.; Han, Catherine Y.; Shin, Kyong-Soon; Geiser, Urs; Wang, H. Hau; Chemistry of Materials  (2004) –; doi:10.1021/cm049660j

data_4000473
_publ_section_title
;
BEDT-TTF template crystallization with use of an electron donor molecule
with dodecanethiol
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm049660j
_journal_year                    2004
_chemical_formula_moiety         'C21 H31 Br S8'
_chemical_formula_sum            'C21 H31 Br S8'
_chemical_formula_weight         619.85
_chemical_name_systematic
;
3-(12-bromododecyl)thio-4-methylthio-3',4'-ethylenedithio-tetrathiafulvalene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.676(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3989(4)
_cell_length_b                   48.565(4)
_cell_length_c                   10.5256(9)
_cell_measurement_reflns_used    1374
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.34
_cell_measurement_theta_min      2.59
_cell_volume                     2702.7(4)
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measurement_device_type  'CCD area detector diffractometer'
_diffrn_measurement_method       '0.3 deg \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  0.0793
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10142
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    2.149
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
The absorption correction was based on a series expansion of spherical
harmonics to minimize the intensity variance of replicate reflections
with program SADABS (Sheldrick 1997)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0963
_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^)+(0.0625P)^2^+30.2333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2109
_refine_ls_wR_factor_ref         0.2198
_reflns_number_gt                2694
_reflns_number_total             3307
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4000473