Synthesis, structure and valence-trapping vs. detrapping for new trinuclear iron pentafluoro benzoate complexes: possible recognition of organic molecules by (57)Fe Mössbauer spectroscopy.
Onaka, Satoru; Sakai, Yoichi; Ozeki, Tomoji; Nakamoto, Tadahiro; Kobayashi, Yusuke; Takahashi, Masashi; Ogiso, Ryo; Takayama, Tsutomu; Shiotsuka, Michito; Dalton transactions (Cambridge, England : 2003) 43 (2014) 6711–6719; doi:10.1039/c3dt53623h

data_7029602
_publ_section_title
;
 Synthesis, structure and valence-trapping vs. detrapping for new
 trinuclear iron pentafluoro benzoate complexes: possible recognition of
 organic molecules by (57)Fe M\"ossbauer spectroscopy.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6711
_journal_page_last               6719
_journal_paper_doi               10.1039/c3dt53623h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C57 H15 F30 Fe3 N3 O13, 0.735(C H2 Cl2)'
_chemical_formula_sum            'C57.74 H16.47 Cl1.47 F30 Fe3 N3 O13'
_chemical_formula_weight         1749.69
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   13.458(1)
_cell_length_b                   13.458(1)
_cell_length_c                   20.967(1)
_cell_measurement_reflns_used    1643
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.99
_cell_measurement_theta_min      1.94
_cell_volume                     3288.7(4)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection
'Crystal Clear (Molecular Struture Corporation,2001)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;DIAMOND 3.2i (Brandenburg, 2011),
 ORTEP for Windows (Farrugia, 2012),
 and Mercury 3.1 (Macrae et al, 2008)
;
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution
'SIR92 (Altomare, Cascarano, Giacovazzo & Guagliardi, 1993)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'oscillation method, \w and \p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15970
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         28.986
_diffrn_reflns_theta_min         1.943
_diffrn_source                   'rotating anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  0.9337
_exptl_absorpt_correction_T_min  0.8970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'PLATON MULABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1722
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0941P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1349
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2114
_reflns_number_total             2775
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt53623h2.cif
_cod_data_source_block           c57h15f30fe3n3o13ch2cl2
_cod_original_cell_volume        3288.7(5)
_cod_database_code               7029602
_shelx_estimated_absorpt_t_min   0.847
_shelx_estimated_absorpt_t_max   0.958
_shelxl_version_number           2013-3
_shelx_res_checksum              5132
_shelx_hkl_checksum              21089