Structures and properties of a BEDT-TTF-based organic charge transfer salt and the zwitterion of ferrocenesulfonate.
Akutsu, Hiroki; Yamada, Jun-Ichi; Nakatsuji, Shin'ichi; Turner, Scott S.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 16351–16354; doi:10.1039/c3dt52346b

data_7023999
_publ_section_title
;
 Structures and properties of a BEDT-TTF-based organic charge transfer
 salt and the zwitterion of ferrocenesulfonate.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16351
_journal_page_last               16354
_journal_paper_doi               10.1039/c3dt52346b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         '2(C10 H8 S8), 1(C10 H9 Fe O3 S), 2.5(H2 O) '
_chemical_formula_sum            'C30 H30 Fe O5.5 S17'
_chemical_formula_weight         1079.43
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                85.400(8)
_cell_angle_beta                 86.244(7)
_cell_angle_gamma                89.038(7)
_cell_formula_units_Z            2
_cell_length_a                   8.3183(18)
_cell_length_b                   11.743(3)
_cell_length_c                   20.589(4)
_cell_measurement_reflns_used    5169
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.28
_cell_measurement_theta_min      1.74
_cell_volume                     2000.3(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15576
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1104.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.620
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8764
_refine_ls_number_restraints     48
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0806P)^2^+0.9567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1773
_reflns_number_gt                5601
_reflns_number_total             8767
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3dt52346b.txt
_cod_data_source_block           V120410b
_cod_original_cell_volume        2000.3(7)
_cod_original_formula_sum        'C30 H30 Fe O5.50 S17'
_cod_database_code               7023999