Suppression of superconductivity in a molecular charge transfer salt by changing guest molecule: β''-(BEDT-TTF)~4~[(H~3~O)Fe(C~2~O~4~)~3~](C~6~H~5~CN)x(C~5~H~5~N)~1-x~
Akutsu-Sato, Akane; Akutsu, Hiroki; Yamada, J.; Nakatsuji, S.; Turner, Scott S.; Day, Peter; Journal of Materials Chemistry 17 (2007) 2497–2499; doi:10.1039/b618832j

data_7202679
_publ_section_title
;
 Suppression of superconductivity in a molecular charge transfer salt
 by changing guest molecule:
 \b''-(BEDT-TTF)~4~[(H~3~O)Fe(C~2~O~4~)~3~](C~6~H~5~CN)x(C~5~H~5~N)~1-x~
;
_journal_coden_ASTM              JMACEP
_journal_issue                   24
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2497
_journal_page_last               2499
_journal_paper_doi               10.1039/b618832j
_journal_volume                  17
_journal_year                    2007
_chemical_formula_moiety
(C10H8S8)4(H3O)Fe(C2O4)3(C7H5N)0.4315(C5H5N)0.5685
_chemical_formula_sum            'C51.86 H40 Fe N O13 S32'
_chemical_formula_weight         1966.97
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.641(16)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.291(3)
_cell_length_b                   20.073(17)
_cell_length_c                   35.242(17)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     7272(7)
_computing_cell_refinement       DTREK
_computing_data_collection       DTREK
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'Isomorphous replacement method'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Quantum CCD'
_diffrn_measurement_method       PHIOMEGA
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            30932
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  1.0580
_exptl_absorpt_correction_T_min  0.7259
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
HIGASHI, T. (1995). Abscor - Empirical Absorption Correction,
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4000.64
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.97
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     468
_refine_ls_number_reflns         5361
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
16.0971 -7.6091 11.9821
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0608
_reflns_number_gt                5361
_reflns_number_total             8232
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b618832j.txt
_cod_data_source_block           '_AKANE#72ET/Fe(ox)3+18C6/H'
_cod_original_cell_volume        7273(7)
_cod_original_formula_sum        'C51.86 H40 Fe N O13 S32 '
_cod_database_code               7202679