Effect of electrocrystallization medium on quality, structural features, and conducting properties of single crystals of the (BEDT-TTF)4AI[FeIII(C2O4)3]·G family
Prokhorova, T. G.; Buravov, L. I.; Yagubskii, E. B.; Zorina, L. V.; Khasanov, S. S.; Simonov, S. V.; Shibaeva, R. P.; Korobenko, A. V.; Zverev, V. N.; CrystEngComm 13 (2011) 537–; doi:10.1039/c0ce00095g

data_7205127
_publ_section_title
;
 Effect of electrocrystallization medium on quality, structural
 features, and conducting properties of single crystals of the
 (BEDT-TTF)4AI[FeIII(C2O4)3]&#x00B7;G family
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              537
_journal_paper_doi               10.1039/c0ce00095g
_journal_volume                  13
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '4(C10 H8 S8), C6 Fe O12, C7 H5 N, H3 O'
_chemical_formula_sum            'C53 H40 Fe N O13 S32'
_chemical_formula_weight         1980.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlis RED (Oxford Diffraction Ltd.),
SHELXL-97 and WinGX routine-INITIALISE
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.726(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2650(6)
_cell_length_b                   20.1499(10)
_cell_length_c                   35.2161(19)
_cell_measurement_radiation      CuK\a
_cell_measurement_reflns_used    27833
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.7191
_cell_measurement_theta_min      3.7754
_cell_volume                     7275.8(7)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997), DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            42736
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.55
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Scale3AbsPack program of CrysAlisPro software'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       wedge
_exptl_crystal_F_000             4028
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         9083
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1068
_reflns_number_gt                6008
_reflns_number_total             9083
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            C0CE00095G.TXT
_cod_data_source_block           beta''-(BEDT-TTF)4H3O[Fe(C2O4)3]BN-(I)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7205127