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_7023998
_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         'C24 H20 P, C10 H9 Fe O3 S, H2 O '
_chemical_formula_sum            'C34 H31 Fe O4 P S'
_chemical_formula_weight         622.50
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.7250(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.7517(13)
_cell_length_b                   25.443(4)
_cell_length_c                   10.7326(3)
_cell_measurement_temperature    297
_cell_volume                     2926.0(6)
_computing_cell_refinement       'Rigaku Diffractometer Controller'
_computing_data_collection       'Rigaku Diffractometer Controller'
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      297
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'ADSC Quantum1 CCD'
_diffrn_measurement_method       PHIOMEGA
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25580
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.9953290
_exptl_absorpt_correction_T_min  0.5866950
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
HIGASHI, T. (1995). Abscor - Empirical Absorption Correction, 
Rigaku Corporation, Tokyo, Japan. 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296.00
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.453
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     401
_refine_ls_number_reflns         4294
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    24.4552    -18.1139    15.2837
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0664
_reflns_number_gt                4294
_reflns_number_total             6598
_reflns_threshold_expression     F>2.0\s(F)
_cod_data_source_file            c3dt52346b.txt
_cod_data_source_block           Template_texray.inf
_cod_database_code               7023998