Superstructures of donor packing arrangements in a series of molecular charge transfer salts.
Akutsu, Hiroki; Akutsu-Sato, Akane; Turner, Scott S; Day, Peter; Canadell, Enric; Firth, Steven; Clark, Robin J H; Yamada, Jun-ichi; Nakatsuji, Shin'ichi; Chemical communications (Cambridge, England)  (2004) 18–19; doi:10.1039/b310683g

data_7102390
_publ_section_title
;
 Superstructures of donor packing arrangements in a series of molecular
 charge transfer salts.
;
_journal_issue                   1
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              18
_journal_page_last               19
_journal_paper_doi               10.1039/b310683g
_journal_year                    2004
_chemical_formula_moiety         'C54 H44 Fe N O13 S32 '
_chemical_formula_sum            'C54 H44 Fe N O13 S32'
_chemical_formula_weight         1996.71
_chemical_name_common
;
Tetrakis(Bis(ethylenedithio)tetrathiafulvalenium) ammonium
tris(oxalato) iron acetophenone solvate
;
_chemical_name_systematic
;
Tetrakis(Bis(ethylenedithio)tetrathiafulvalenium) ammonium
tris(oxalato) iron acetophenone solvate
;
_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'
_cell_angle_alpha                82.957(6)
_cell_angle_beta                 86.413(3)
_cell_angle_gamma                63.4770(12)
_cell_formula_units_Z            2
_cell_length_a                   10.132(2)
_cell_length_b                   11.261(1)
_cell_length_c                   36.651(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    298
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     3713.3(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1997-1999)'
_computing_publication_material  'teXsan (MSC, 1997-1999)'
_computing_structure_refinement  'CRYSTALS (Watkin et al 2001)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Rigaku '
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       quantum
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.00000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            15212
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_min         2.050
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.163
_exptl_absorpt_correction_T_max  1.998
_exptl_absorpt_correction_T_min  0.3044
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            '_plate_'
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_description       '_black_'
_exptl_crystal_F_000             2034.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.005
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_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1524
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     920
_refine_ls_number_reflns         6401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2138
_refine_ls_R_factor_gt           0.0882
_refine_ls_shift/su_max          0.000390
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994)
W = [weight] * [1-(deltaF/6*sigmaF)^2]^2

15.8 6.16 13.2 5.02
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1529
_refine_ls_wR_factor_ref         0.0746
_reflns_number_gt                6401
_reflns_number_total             15212
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            b310683g.txt
_cod_data_source_block           Compound_III
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C54 H44 Fe N O13 S32 '
_cod_database_code               7102390