Coexistence of two donor packing motifs in the stable molecular metal α-‘pseudo-κ’-(BEDT-TTF)4(H3O)[Fe(C2O4)3]·C6H4Br2
Zorina, Leokadiya V.; Khasanov, Salavat S.; Simonov, Sergey V.; Shibaeva, Rimma P.; Zverev, Vladimir N.; Canadell, Enric; Prokhorova, Tatiana G.; Yagubskii, Eduard B.; CrystEngComm 13 (2011) 2430–; doi:10.1039/c0ce00804d

data_7205800
_publ_section_title
;
 Coexistence of two donor packing motifs in the stable molecular metal
 \a-&#x2018;pseudo-\k&#x2019;-(BEDT-TTF)4(H3O)[Fe(C2O4)3]&#x00B7;C6H4Br2
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2430
_journal_paper_doi               10.1039/c0ce00804d
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         '4(C10 H8 S8), C6 Fe O12, C6 H4 Br2, H3 O'
_chemical_formula_sum            'C52 H39 Br2 Fe O13 S32'
_chemical_formula_weight         2113.42
_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                88.258(3)
_cell_angle_beta                 88.801(3)
_cell_angle_gamma                89.558(4)
_cell_formula_units_Z            4
_cell_length_a                   10.2479(4)
_cell_length_b                   19.6937(9)
_cell_length_c                   36.3999(15)
_cell_measurement_reflns_used    18348
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      30.3520
_cell_measurement_theta_min      2.7957
_cell_volume                     7341.0(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_molecular_graphics    'WinGX (L.J. Farrugia, 1999)'
_computing_publication_material  'WinGX (L.J. Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (A. Altomare et al, 1993)'
_diffrn_ambient_temperature      120(1)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhanced (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_sigmaI/netI    0.1149
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            71867
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.264
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             4252
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.618
_refine_diff_density_min         -1.589
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1823
_refine_ls_number_reflns         34493
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                19188
_reflns_number_total             34493
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c0ce00804d.txt
_cod_data_source_block           a-'pseudo-k'-(BEDT-TTF)4H3O[Fe(C2O4)3]C6H4Br2
_cod_database_code               7205800