A family of unsymmetrical hydroxyl-substituted BEDT-TTF donors: syntheses, structures and preliminary thin film studies
Pilkington, Melanie; Wang, Qiang; Zecchini, Matteo; Wallis, John D.; Wu, Yiliang; Rawson, Jeremy Michael; RSC Adv.  (2015) –; doi:10.1039/C5RA04568A

data_7220220
_publ_section_title
;
 A family of unsymmetrical hydroxyl-substituted BEDT-TTF donors:
 syntheses, structures and preliminary thin film studies
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA04568A
_journal_year                    2015
_chemical_formula_moiety         'C11 H10 O S8, C10.58 H9.16 O S8'
_chemical_formula_sum            'C11 H10 O S8'
_chemical_formula_weight         414.67
_chemical_name_systematic
; 
(ethylenedithio)(2-hydroxypropylene-1,3-dithio)Tetrathiafulvalene 
;
_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
_audit_update_record
;
2015-03-03 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                89.607(7)
_cell_angle_beta                 89.350(8)
_cell_angle_gamma                88.861(7)
_cell_formula_units_Z            4
_cell_length_a                   6.5765(10)
_cell_length_b                   15.314(2)
_cell_length_c                   16.664(2)
_cell_measurement_reflns_used    6826
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.78
_cell_volume                     1677.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0732
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45625
_diffrn_reflns_theta_full        30.68
_diffrn_reflns_theta_max         30.68
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         10176
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0583P)^2^+0.3203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                8407
_reflns_number_total             10176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra04568a2.cif
_cod_data_source_block           i:\docume~1\struct~1\qwe72b2\qweb2y
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7220220