Structural Diversity and Physical Properties of Paramagnetic Molecular Conductors Based on Bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF) and the Tris(chloranilato)ferrate(III) Complex.
Atzori, Matteo; Pop, Flavia; Auban-Senzier, Pascale; Gómez-García, Carlos J; Canadell, Enric; Artizzu, Flavia; Serpe, Angela; Deplano, Paola; Avarvari, Narcis; Mercuri, Maria Laura; Inorganic chemistry 53 (2014) 7028–7039; doi:10.1021/ic501001r

data_4338839
_publ_section_title
;
 Structural Diversity and Physical Properties of Paramagnetic Molecular
 Conductors Based on Bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF) and
 the Tris(chloranilato)ferrate(III) Complex.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7028
_journal_page_last               7039
_journal_paper_doi               10.1021/ic501001r
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C237 H150 Cl24 Fe3 O42 S144'
_chemical_formula_sum            'C237 H150 Cl24 Fe3 O42 S144'
_chemical_formula_weight         9304.56
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_alpha                68.231(2)
_cell_angle_beta                 80.742(2)
_cell_angle_gamma                71.238(2)
_cell_formula_units_Z            2
_cell_length_a                   20.9445(4)
_cell_length_b                   26.6794(7)
_cell_length_c                   33.9306(7)
_cell_measurement_reflns_used    16796
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.55
_cell_volume                     16653.6(7)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0973
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            99079
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             9396
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.477
_refine_diff_density_min         -1.808
_refine_diff_density_rms         0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4051
_refine_ls_number_reflns         63539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1788
_refine_ls_R_factor_gt           0.1202
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2970
_refine_ls_wR_factor_ref         0.3505
_reflns_number_gt                35063
_reflns_number_total             63539
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501001r_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;Adding full bibliography for 4338837--4338839.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        16653.6(6)
_cod_database_code               4338839